IPpath=http://143.50.77.12/OrganicMolecule/
moleculeID=1
ShortName=1P, FullName=benzene, Formula=C6H6, Orientation=xy, Charge=0, MagneticMoment=0, IP=6.70, EA=-0.10, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/1P/charge0mult1/
CubeName=1P_MO_10, OrbitalName=HOMO-11, OrbitalEnergy=-16.259, Occupation=2, Symmetry=e2g
CubeName=1P_MO_11, OrbitalName=HOMO-10, OrbitalEnergy=-16.259, Occupation=2, Symmetry=e2g
CubeName=1P_MO_12, OrbitalName=HOMO-9, OrbitalEnergy=-14.110, Occupation=2, Symmetry=a1g
CubeName=1P_MO_13, OrbitalName=HOMO-8, OrbitalEnergy=-12.498, Occupation=2, Symmetry=b1u
CubeName=1P_MO_14, OrbitalName=HOMO-7, OrbitalEnergy=-11.921, Occupation=2, Symmetry=b2u
CubeName=1P_MO_15, OrbitalName=HOMO-6, OrbitalEnergy=-11.354, Occupation=2, Symmetry=e1u
CubeName=1P_MO_16, OrbitalName=HOMO-5, OrbitalEnergy=-11.354, Occupation=2, Symmetry=e1u
CubeName=1P_MO_17, OrbitalName=HOMO-4, OrbitalEnergy=-9.780, Occupation=2, Symmetry=a2u
CubeName=1P_MO_18, OrbitalName=HOMO-3, OrbitalEnergy=-9.259, Occupation=2, Symmetry=e2g
CubeName=1P_MO_19, OrbitalName=HOMO-2, OrbitalEnergy=-9.259, Occupation=2, Symmetry=e2g
CubeName=1P_MO_20, OrbitalName=HOMO-1, OrbitalEnergy=-6.702, Occupation=2, Symmetry=e1g
CubeName=1P_MO_21, OrbitalName=HOMO, OrbitalEnergy=-6.702, Occupation=2, Symmetry=e1g
CubeName=1P_MO_22, OrbitalName=LUMO, OrbitalEnergy=0.099, Occupation=0, Symmetry=e2u
CubeName=1P_MO_23, OrbitalName=LUMO+1, OrbitalEnergy=0.099, Occupation=0, Symmetry=e2u
CubeName=1P_MO_24, OrbitalName=LUMO+2, OrbitalEnergy=2.469, Occupation=0, Symmetry=a1g
CubeName=1P_MO_25, OrbitalName=LUMO+3, OrbitalEnergy=3.937, Occupation=0, Symmetry=e1u
moleculeID=2
ShortName=2P, FullName=biphenyl, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.91, EA=0.90, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/2P/charge0mult1/
CubeName=2P_MO_30, OrbitalName=HOMO-11, OrbitalEnergy=-11.440, Occupation=2, Symmetry=ag
CubeName=2P_MO_31, OrbitalName=HOMO-10, OrbitalEnergy=-11.079, Occupation=2, Symmetry=b1g
CubeName=2P_MO_32, OrbitalName=HOMO-9, OrbitalEnergy=-10.365, Occupation=2, Symmetry=b1u
CubeName=2P_MO_33, OrbitalName=HOMO-8, OrbitalEnergy=-9.797, Occupation=2, Symmetry=b2u
CubeName=2P_MO_34, OrbitalName=HOMO-7, OrbitalEnergy=-9.632, Occupation=2, Symmetry=b3u
CubeName=2P_MO_35, OrbitalName=HOMO-6, OrbitalEnergy=-9.579, Occupation=2, Symmetry=b3g
CubeName=2P_MO_36, OrbitalName=HOMO-5, OrbitalEnergy=-9.190, Occupation=2, Symmetry=ag
CubeName=2P_MO_37, OrbitalName=HOMO-4, OrbitalEnergy=-8.861, Occupation=2, Symmetry=b1g
CubeName=2P_MO_38, OrbitalName=HOMO-3, OrbitalEnergy=-7.622, Occupation=2, Symmetry=b1u
CubeName=2P_MO_39, OrbitalName=HOMO-2, OrbitalEnergy=-6.839, Occupation=2, Symmetry=b2g
CubeName=2P_MO_40, OrbitalName=HOMO-1, OrbitalEnergy=-6.690, Occupation=2, Symmetry=au
CubeName=2P_MO_41, OrbitalName=HOMO, OrbitalEnergy=-5.911, Occupation=2, Symmetry=b3g
CubeName=2P_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.902, Occupation=0, Symmetry=b1u
CubeName=2P_MO_43, OrbitalName=LUMO+1, OrbitalEnergy=-0.187, Occupation=0, Symmetry=b2g
CubeName=2P_MO_44, OrbitalName=LUMO+2, OrbitalEnergy=0.332, Occupation=0, Symmetry=au
CubeName=2P_MO_45, OrbitalName=LUMO+3, OrbitalEnergy=1.115, Occupation=0, Symmetry=b3g
moleculeID=3
ShortName=3P, FullName=terphenyl, Formula=C18H14, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.59, EA=1.31, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/3P/charge0mult1/
CubeName=3P_MO_50, OrbitalName=HOMO-11, OrbitalEnergy=-9.799, Occupation=2, Symmetry=b1g
CubeName=3P_MO_51, OrbitalName=HOMO-10, OrbitalEnergy=-9.494, Occupation=2, Symmetry=b1u
CubeName=3P_MO_52, OrbitalName=HOMO-9, OrbitalEnergy=-9.429, Occupation=2, Symmetry=b2u
CubeName=3P_MO_53, OrbitalName=HOMO-8, OrbitalEnergy=-9.236, Occupation=2, Symmetry=b3u
CubeName=3P_MO_54, OrbitalName=HOMO-7, OrbitalEnergy=-9.203, Occupation=2, Symmetry=ag
CubeName=3P_MO_55, OrbitalName=HOMO-6, OrbitalEnergy=-8.717, Occupation=2, Symmetry=b1g
CubeName=3P_MO_56, OrbitalName=HOMO-5, OrbitalEnergy=-7.995, Occupation=2, Symmetry=b3g
CubeName=3P_MO_57, OrbitalName=HOMO-4, OrbitalEnergy=-6.907, Occupation=2, Symmetry=b2g
CubeName=3P_MO_58, OrbitalName=HOMO-3, OrbitalEnergy=-6.802, Occupation=2, Symmetry=b1u
CubeName=3P_MO_59, OrbitalName=HOMO-2, OrbitalEnergy=-6.790, Occupation=2, Symmetry=au
CubeName=3P_MO_60, OrbitalName=HOMO-1, OrbitalEnergy=-6.696, Occupation=2, Symmetry=b2g
CubeName=3P_MO_61, OrbitalName=HOMO, OrbitalEnergy=-5.588, Occupation=2, Symmetry=b3g
CubeName=3P_MO_62, OrbitalName=LUMO, OrbitalEnergy=-1.309, Occupation=0, Symmetry=b1u
CubeName=3P_MO_63, OrbitalName=LUMO+1, OrbitalEnergy=-0.309, Occupation=0, Symmetry=au
CubeName=3P_MO_64, OrbitalName=LUMO+2, OrbitalEnergy=0.053, Occupation=0, Symmetry=b2g
CubeName=3P_MO_65, OrbitalName=LUMO+3, OrbitalEnergy=0.061, Occupation=0, Symmetry=b3g
moleculeID=4
ShortName=4P, FullName=quaterphenyl, Formula=C24H18, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.42, EA=1.52, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/4P/charge0mult1/
CubeName=4P_MO_70, OrbitalName=HOMO-11, OrbitalEnergy=-9.316, Occupation=2, Symmetry=b2u
CubeName=4P_MO_71, OrbitalName=HOMO-10, OrbitalEnergy=-9.220, Occupation=2, Symmetry=ag
CubeName=4P_MO_72, OrbitalName=HOMO-9, OrbitalEnergy=-9.006, Occupation=2, Symmetry=b3u
CubeName=4P_MO_73, OrbitalName=HOMO-8, OrbitalEnergy=-8.655, Occupation=2, Symmetry=b1g
CubeName=4P_MO_74, OrbitalName=HOMO-7, OrbitalEnergy=-8.191, Occupation=2, Symmetry=b1u
CubeName=4P_MO_75, OrbitalName=HOMO-6, OrbitalEnergy=-7.314, Occupation=2, Symmetry=b3g
CubeName=4P_MO_76, OrbitalName=HOMO-5, OrbitalEnergy=-6.944, Occupation=2, Symmetry=b2g
CubeName=4P_MO_77, OrbitalName=HOMO-4, OrbitalEnergy=-6.859, Occupation=2, Symmetry=au
CubeName=4P_MO_78, OrbitalName=HOMO-3, OrbitalEnergy=-6.763, Occupation=2, Symmetry=b2g
CubeName=4P_MO_79, OrbitalName=HOMO-2, OrbitalEnergy=-6.704, Occupation=2, Symmetry=au
CubeName=4P_MO_80, OrbitalName=HOMO-1, OrbitalEnergy=-6.320, Occupation=2, Symmetry=b1u
CubeName=4P_MO_81, OrbitalName=HOMO, OrbitalEnergy=-5.422, Occupation=2, Symmetry=b3g
CubeName=4P_MO_82, OrbitalName=LUMO, OrbitalEnergy=-1.524, Occupation=0, Symmetry=b1u
CubeName=4P_MO_83, OrbitalName=LUMO+1, OrbitalEnergy=-0.523, Occupation=0, Symmetry=b3g
CubeName=4P_MO_84, OrbitalName=LUMO+2, OrbitalEnergy=-0.374, Occupation=0, Symmetry=b2g
CubeName=4P_MO_85, OrbitalName=LUMO+3, OrbitalEnergy=-0.116, Occupation=0, Symmetry=au
moleculeID=5
ShortName=5P, FullName=quinquephenyl, Formula=C30H22, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.33, EA=1.65, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/5P/charge0mult1/
CubeName=5P_MO_90, OrbitalName=HOMO-11, OrbitalEnergy=-8.871, Occupation=2, Symmetry=b3u
CubeName=5P_MO_91, OrbitalName=HOMO-10, OrbitalEnergy=-8.625, Occupation=2, Symmetry=b1g
CubeName=5P_MO_92, OrbitalName=HOMO-9, OrbitalEnergy=-8.311, Occupation=2, Symmetry=b3g
CubeName=5P_MO_93, OrbitalName=HOMO-8, OrbitalEnergy=-7.629, Occupation=2, Symmetry=b1u
CubeName=5P_MO_94, OrbitalName=HOMO-7, OrbitalEnergy=-6.968, Occupation=2, Symmetry=b2g
CubeName=5P_MO_95, OrbitalName=HOMO-6, OrbitalEnergy=-6.903, Occupation=2, Symmetry=au
CubeName=5P_MO_96, OrbitalName=HOMO-5, OrbitalEnergy=-6.834, Occupation=2, Symmetry=b3g
CubeName=5P_MO_97, OrbitalName=HOMO-4, OrbitalEnergy=-6.825, Occupation=2, Symmetry=b2g
CubeName=5P_MO_98, OrbitalName=HOMO-3, OrbitalEnergy=-6.749, Occupation=2, Symmetry=au
CubeName=5P_MO_99, OrbitalName=HOMO-2, OrbitalEnergy=-6.710, Occupation=2, Symmetry=b2g
CubeName=5P_MO_100, OrbitalName=HOMO-1, OrbitalEnergy=-6.015, Occupation=2, Symmetry=b1u
CubeName=5P_MO_101, OrbitalName=HOMO, OrbitalEnergy=-5.326, Occupation=2, Symmetry=b3g
CubeName=5P_MO_102, OrbitalName=LUMO, OrbitalEnergy=-1.654, Occupation=0, Symmetry=b1u
CubeName=5P_MO_103, OrbitalName=LUMO+1, OrbitalEnergy=-0.886, Occupation=0, Symmetry=b3g
CubeName=5P_MO_104, OrbitalName=LUMO+2, OrbitalEnergy=-0.413, Occupation=0, Symmetry=au
CubeName=5P_MO_105, OrbitalName=LUMO+3, OrbitalEnergy=-0.221, Occupation=0, Symmetry=b2g
moleculeID=6
ShortName=6P, FullName=sexiphenyl, Formula=C36H26, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.26, EA=1.74, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/6P/charge0mult1/
CubeName=6P_MO_110, OrbitalName=HOMO-11, OrbitalEnergy=-8.391, Occupation=2, Symmetry=b1u
CubeName=6P_MO_111, OrbitalName=HOMO-10, OrbitalEnergy=-7.840, Occupation=2, Symmetry=b3g
CubeName=6P_MO_112, OrbitalName=HOMO-9, OrbitalEnergy=-7.190, Occupation=2, Symmetry=b1u
CubeName=6P_MO_113, OrbitalName=HOMO-8, OrbitalEnergy=-6.983, Occupation=2, Symmetry=b2g
CubeName=6P_MO_114, OrbitalName=HOMO-7, OrbitalEnergy=-6.932, Occupation=2, Symmetry=au
CubeName=6P_MO_115, OrbitalName=HOMO-6, OrbitalEnergy=-6.869, Occupation=2, Symmetry=b2g
CubeName=6P_MO_116, OrbitalName=HOMO-5, OrbitalEnergy=-6.802, Occupation=2, Symmetry=au
CubeName=6P_MO_117, OrbitalName=HOMO-4, OrbitalEnergy=-6.741, Occupation=2, Symmetry=b2g
CubeName=6P_MO_118, OrbitalName=HOMO-3, OrbitalEnergy=-6.715, Occupation=2, Symmetry=au
CubeName=6P_MO_119, OrbitalName=HOMO-2, OrbitalEnergy=-6.493, Occupation=2, Symmetry=b3g
CubeName=6P_MO_120, OrbitalName=HOMO-1, OrbitalEnergy=-5.810, Occupation=2, Symmetry=b1u
CubeName=6P_MO_121, OrbitalName=HOMO, OrbitalEnergy=-5.265, Occupation=2, Symmetry=b3g
CubeName=6P_MO_122, OrbitalName=LUMO, OrbitalEnergy=-1.738, Occupation=0, Symmetry=b1u
CubeName=6P_MO_123, OrbitalName=LUMO+1, OrbitalEnergy=-1.129, Occupation=0, Symmetry=b3g
CubeName=6P_MO_124, OrbitalName=LUMO+2, OrbitalEnergy=-0.438, Occupation=0, Symmetry=b2g
CubeName=6P_MO_125, OrbitalName=LUMO+3, OrbitalEnergy=-0.364, Occupation=0, Symmetry=b1u
moleculeID=7
ShortName=7P, FullName=septiphenyl, Formula=C42H30, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.22, EA=1.80, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/7P/charge0mult1/
CubeName=7P_MO_130, OrbitalName=HOMO-11, OrbitalEnergy=-7.445, Occupation=2, Symmetry=b3g
CubeName=7P_MO_131, OrbitalName=HOMO-10, OrbitalEnergy=-6.994, Occupation=2, Symmetry=b2g
CubeName=7P_MO_132, OrbitalName=HOMO-9, OrbitalEnergy=-6.953, Occupation=2, Symmetry=au
CubeName=7P_MO_133, OrbitalName=HOMO-8, OrbitalEnergy=-6.901, Occupation=2, Symmetry=b2g
CubeName=7P_MO_134, OrbitalName=HOMO-7, OrbitalEnergy=-6.851, Occupation=2, Symmetry=b1u
CubeName=7P_MO_135, OrbitalName=HOMO-6, OrbitalEnergy=-6.843, Occupation=2, Symmetry=au
CubeName=7P_MO_136, OrbitalName=HOMO-5, OrbitalEnergy=-6.786, Occupation=2, Symmetry=b2g
CubeName=7P_MO_137, OrbitalName=HOMO-4, OrbitalEnergy=-6.736, Occupation=2, Symmetry=au
CubeName=7P_MO_138, OrbitalName=HOMO-3, OrbitalEnergy=-6.719, Occupation=2, Symmetry=b2g
CubeName=7P_MO_139, OrbitalName=HOMO-2, OrbitalEnergy=-6.241, Occupation=2, Symmetry=b3g
CubeName=7P_MO_140, OrbitalName=HOMO-1, OrbitalEnergy=-5.665, Occupation=2, Symmetry=b1u
CubeName=7P_MO_141, OrbitalName=HOMO, OrbitalEnergy=-5.224, Occupation=2, Symmetry=b3g
CubeName=7P_MO_142, OrbitalName=LUMO, OrbitalEnergy=-1.796, Occupation=0, Symmetry=b1u
CubeName=7P_MO_143, OrbitalName=LUMO+1, OrbitalEnergy=-1.300, Occupation=0, Symmetry=b3g
CubeName=7P_MO_144, OrbitalName=LUMO+2, OrbitalEnergy=-0.661, Occupation=0, Symmetry=b1u
CubeName=7P_MO_145, OrbitalName=LUMO+3, OrbitalEnergy=-0.456, Occupation=0, Symmetry=au
moleculeID=8
ShortName=2A, FullName=naphthalene, Formula=C10H8, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.79, EA=0.96, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/2A/charge0mult1/
CubeName=2A_MO_23, OrbitalName=HOMO-11, OrbitalEnergy=-11.871, Occupation=2, Symmetry=ag
CubeName=2A_MO_24, OrbitalName=HOMO-10, OrbitalEnergy=-11.287, Occupation=2, Symmetry=b1g
CubeName=2A_MO_25, OrbitalName=HOMO-9, OrbitalEnergy=-11.206, Occupation=2, Symmetry=b2u
CubeName=2A_MO_26, OrbitalName=HOMO-8, OrbitalEnergy=-10.835, Occupation=2, Symmetry=b3u
CubeName=2A_MO_27, OrbitalName=HOMO-7, OrbitalEnergy=-10.488, Occupation=2, Symmetry=b1u
CubeName=2A_MO_28, OrbitalName=HOMO-6, OrbitalEnergy=-9.977, Occupation=2, Symmetry=b2u
CubeName=2A_MO_29, OrbitalName=HOMO-5, OrbitalEnergy=-9.132, Occupation=2, Symmetry=b1g
CubeName=2A_MO_30, OrbitalName=HOMO-4, OrbitalEnergy=-8.924, Occupation=2, Symmetry=ag
CubeName=2A_MO_31, OrbitalName=HOMO-3, OrbitalEnergy=-8.791, Occupation=2, Symmetry=b3g
CubeName=2A_MO_32, OrbitalName=HOMO-2, OrbitalEnergy=-7.651, Occupation=2, Symmetry=b2g
CubeName=2A_MO_33, OrbitalName=HOMO-1, OrbitalEnergy=-6.537, Occupation=2, Symmetry=b1u
CubeName=2A_MO_34, OrbitalName=HOMO, OrbitalEnergy=-5.787, Occupation=2, Symmetry=au
CubeName=2A_MO_35, OrbitalName=LUMO, OrbitalEnergy=-0.959, Occupation=0, Symmetry=b3g
CubeName=2A_MO_36, OrbitalName=LUMO+1, OrbitalEnergy=-0.147, Occupation=0, Symmetry=b2g
CubeName=2A_MO_37, OrbitalName=LUMO+2, OrbitalEnergy=0.977, Occupation=0, Symmetry=b1u
CubeName=2A_MO_38, OrbitalName=LUMO+3, OrbitalEnergy=2.587, Occupation=0, Symmetry=ag
moleculeID=9
ShortName=3A, FullName=anthracene, Formula=C14H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.23, EA=1.63, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/3A/charge0mult1/
CubeName=3A_MO_36, OrbitalName=HOMO-11, OrbitalEnergy=-10.773, Occupation=2, Symmetry=b1u
CubeName=3A_MO_37, OrbitalName=HOMO-10, OrbitalEnergy=-10.515, Occupation=2, Symmetry=ag
CubeName=3A_MO_38, OrbitalName=HOMO-9, OrbitalEnergy=-10.244, Occupation=2, Symmetry=b3u
CubeName=3A_MO_39, OrbitalName=HOMO-8, OrbitalEnergy=-9.740, Occupation=2, Symmetry=b3g
CubeName=3A_MO_40, OrbitalName=HOMO-7, OrbitalEnergy=-9.384, Occupation=2, Symmetry=b2u
CubeName=3A_MO_41, OrbitalName=HOMO-6, OrbitalEnergy=-9.070, Occupation=2, Symmetry=b1g
CubeName=3A_MO_42, OrbitalName=HOMO-5, OrbitalEnergy=-8.826, Occupation=2, Symmetry=ag
CubeName=3A_MO_43, OrbitalName=HOMO-4, OrbitalEnergy=-8.171, Occupation=2, Symmetry=b1u
CubeName=3A_MO_44, OrbitalName=HOMO-3, OrbitalEnergy=-8.035, Occupation=2, Symmetry=b2g
CubeName=3A_MO_45, OrbitalName=HOMO-2, OrbitalEnergy=-6.907, Occupation=2, Symmetry=au
CubeName=3A_MO_46, OrbitalName=HOMO-1, OrbitalEnergy=-6.456, Occupation=2, Symmetry=b3g
CubeName=3A_MO_47, OrbitalName=HOMO, OrbitalEnergy=-5.225, Occupation=2, Symmetry=b2g
CubeName=3A_MO_48, OrbitalName=LUMO, OrbitalEnergy=-1.633, Occupation=0, Symmetry=b1u
CubeName=3A_MO_49, OrbitalName=LUMO+1, OrbitalEnergy=-0.286, Occupation=0, Symmetry=au
CubeName=3A_MO_50, OrbitalName=LUMO+2, OrbitalEnergy=0.238, Occupation=0, Symmetry=b3g
CubeName=3A_MO_51, OrbitalName=LUMO+3, OrbitalEnergy=1.243, Occupation=0, Symmetry=b1u
moleculeID=10
ShortName=4A, FullName=tetracene, Formula=C18H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.86, EA=2.08, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/4A/charge0mult1/
CubeName=4A_MO_49, OrbitalName=HOMO-11, OrbitalEnergy=-9.885, Occupation=2, Symmetry=b3u
CubeName=4A_MO_50, OrbitalName=HOMO-10, OrbitalEnergy=-9.832, Occupation=2, Symmetry=ag
CubeName=4A_MO_51, OrbitalName=HOMO-9, OrbitalEnergy=-9.151, Occupation=2, Symmetry=b1u
CubeName=4A_MO_52, OrbitalName=HOMO-8, OrbitalEnergy=-9.121, Occupation=2, Symmetry=b2u
CubeName=4A_MO_53, OrbitalName=HOMO-7, OrbitalEnergy=-9.036, Occupation=2, Symmetry=b1g
CubeName=4A_MO_54, OrbitalName=HOMO-6, OrbitalEnergy=-8.790, Occupation=2, Symmetry=ag
CubeName=4A_MO_55, OrbitalName=HOMO-5, OrbitalEnergy=-8.228, Occupation=2, Symmetry=b2g
CubeName=4A_MO_56, OrbitalName=HOMO-4, OrbitalEnergy=-7.757, Occupation=2, Symmetry=b3g
CubeName=4A_MO_57, OrbitalName=HOMO-3, OrbitalEnergy=-7.481, Occupation=2, Symmetry=au
CubeName=4A_MO_58, OrbitalName=HOMO-2, OrbitalEnergy=-6.410, Occupation=2, Symmetry=b1u
CubeName=4A_MO_59, OrbitalName=HOMO-1, OrbitalEnergy=-6.325, Occupation=2, Symmetry=b2g
CubeName=4A_MO_60, OrbitalName=HOMO, OrbitalEnergy=-4.855, Occupation=2, Symmetry=au
CubeName=4A_MO_61, OrbitalName=LUMO, OrbitalEnergy=-2.078, Occupation=0, Symmetry=b3g
CubeName=4A_MO_62, OrbitalName=LUMO+1, OrbitalEnergy=-0.418, Occupation=0, Symmetry=b1u
CubeName=4A_MO_63, OrbitalName=LUMO+2, OrbitalEnergy=-0.374, Occupation=0, Symmetry=b2g
CubeName=4A_MO_64, OrbitalName=LUMO+3, OrbitalEnergy=0.787, Occupation=0, Symmetry=b3g
moleculeID=11
ShortName=5A, FullName=pentacene, Formula=C22H14, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.60, EA=2.39, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/5A/charge0mult1/
CubeName=5A_MO_62, OrbitalName=HOMO-11, OrbitalEnergy=-9.464, Occupation=2, Symmetry=ag
CubeName=5A_MO_63, OrbitalName=HOMO-10, OrbitalEnergy=-9.015, Occupation=2, Symmetry=b1g
CubeName=5A_MO_64, OrbitalName=HOMO-9, OrbitalEnergy=-8.991, Occupation=2, Symmetry=b2u
CubeName=5A_MO_65, OrbitalName=HOMO-8, OrbitalEnergy=-8.775, Occupation=2, Symmetry=ag
CubeName=5A_MO_66, OrbitalName=HOMO-7, OrbitalEnergy=-8.697, Occupation=2, Symmetry=b3g
CubeName=5A_MO_67, OrbitalName=HOMO-6, OrbitalEnergy=-8.339, Occupation=2, Symmetry=b2g
CubeName=5A_MO_68, OrbitalName=HOMO-5, OrbitalEnergy=-7.810, Occupation=2, Symmetry=au
CubeName=5A_MO_69, OrbitalName=HOMO-4, OrbitalEnergy=-7.467, Occupation=2, Symmetry=b1u
CubeName=5A_MO_70, OrbitalName=HOMO-3, OrbitalEnergy=-6.980, Occupation=2, Symmetry=b2g
CubeName=5A_MO_71, OrbitalName=HOMO-2, OrbitalEnergy=-6.382, Occupation=2, Symmetry=b3g
CubeName=5A_MO_72, OrbitalName=HOMO-1, OrbitalEnergy=-5.881, Occupation=2, Symmetry=au
CubeName=5A_MO_73, OrbitalName=HOMO, OrbitalEnergy=-4.597, Occupation=2, Symmetry=b2g
CubeName=5A_MO_74, OrbitalName=LUMO, OrbitalEnergy=-2.388, Occupation=0, Symmetry=b1u
CubeName=5A_MO_75, OrbitalName=LUMO+1, OrbitalEnergy=-0.939, Occupation=0, Symmetry=b3g
CubeName=5A_MO_76, OrbitalName=LUMO+2, OrbitalEnergy=-0.435, Occupation=0, Symmetry=au
CubeName=5A_MO_77, OrbitalName=LUMO+3, OrbitalEnergy=0.277, Occupation=0, Symmetry=b1u
moleculeID=12
ShortName=6A, FullName=hexacene, Formula=C26H16, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.41, EA=2.61, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/6A/charge0mult1/
CubeName=6A_MO_75, OrbitalName=HOMO-11, OrbitalEnergy=-9.002, Occupation=2, Symmetry=b1g
CubeName=6A_MO_76, OrbitalName=HOMO-10, OrbitalEnergy=-8.919, Occupation=2, Symmetry=b2u
CubeName=6A_MO_77, OrbitalName=HOMO-9, OrbitalEnergy=-8.770, Occupation=2, Symmetry=ag
CubeName=6A_MO_78, OrbitalName=HOMO-8, OrbitalEnergy=-8.410, Occupation=2, Symmetry=b2g
CubeName=6A_MO_79, OrbitalName=HOMO-7, OrbitalEnergy=-8.343, Occupation=2, Symmetry=b1u
CubeName=6A_MO_80, OrbitalName=HOMO-6, OrbitalEnergy=-8.015, Occupation=2, Symmetry=au
CubeName=6A_MO_81, OrbitalName=HOMO-5, OrbitalEnergy=-7.394, Occupation=2, Symmetry=b2g
CubeName=6A_MO_82, OrbitalName=HOMO-4, OrbitalEnergy=-7.256, Occupation=2, Symmetry=b3g
CubeName=6A_MO_83, OrbitalName=HOMO-3, OrbitalEnergy=-6.559, Occupation=2, Symmetry=au
CubeName=6A_MO_84, OrbitalName=HOMO-2, OrbitalEnergy=-6.364, Occupation=2, Symmetry=b1u
CubeName=6A_MO_85, OrbitalName=HOMO-1, OrbitalEnergy=-5.537, Occupation=2, Symmetry=b2g
CubeName=6A_MO_86, OrbitalName=HOMO, OrbitalEnergy=-4.411, Occupation=2, Symmetry=au
CubeName=6A_MO_87, OrbitalName=LUMO, OrbitalEnergy=-2.612, Occupation=0, Symmetry=b3g
CubeName=6A_MO_88, OrbitalName=LUMO+1, OrbitalEnergy=-1.346, Occupation=0, Symmetry=b1u
CubeName=6A_MO_89, OrbitalName=LUMO+2, OrbitalEnergy=-0.478, Occupation=0, Symmetry=b2g
CubeName=6A_MO_90, OrbitalName=LUMO+3, OrbitalEnergy=-0.191, Occupation=0, Symmetry=b3g
moleculeID=13
ShortName=7A, FullName=heptacene, Formula=C30H18, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.27, EA=2.78, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/7A/charge0mult1/
CubeName=7A_MO_88, OrbitalName=HOMO-11, OrbitalEnergy=-8.877, Occupation=2, Symmetry=b2u
CubeName=7A_MO_89, OrbitalName=HOMO-10, OrbitalEnergy=-8.769, Occupation=2, Symmetry=ag
CubeName=7A_MO_90, OrbitalName=HOMO-9, OrbitalEnergy=-8.458, Occupation=2, Symmetry=b2g
CubeName=7A_MO_91, OrbitalName=HOMO-8, OrbitalEnergy=-8.151, Occupation=2, Symmetry=au
CubeName=7A_MO_92, OrbitalName=HOMO-7, OrbitalEnergy=-8.062, Occupation=2, Symmetry=b3g
CubeName=7A_MO_93, OrbitalName=HOMO-6, OrbitalEnergy=-7.670, Occupation=2, Symmetry=b2g
CubeName=7A_MO_94, OrbitalName=HOMO-5, OrbitalEnergy=-7.096, Occupation=2, Symmetry=b1u
CubeName=7A_MO_95, OrbitalName=HOMO-4, OrbitalEnergy=-7.018, Occupation=2, Symmetry=au
CubeName=7A_MO_96, OrbitalName=HOMO-3, OrbitalEnergy=-6.352, Occupation=2, Symmetry=b3g
CubeName=7A_MO_97, OrbitalName=HOMO-2, OrbitalEnergy=-6.208, Occupation=2, Symmetry=b2g
CubeName=7A_MO_98, OrbitalName=HOMO-1, OrbitalEnergy=-5.266, Occupation=2, Symmetry=au
CubeName=7A_MO_99, OrbitalName=HOMO, OrbitalEnergy=-4.271, Occupation=2, Symmetry=b2g
CubeName=7A_MO_100, OrbitalName=LUMO, OrbitalEnergy=-2.782, Occupation=0, Symmetry=b1u
CubeName=7A_MO_101, OrbitalName=LUMO+1, OrbitalEnergy=-1.668, Occupation=0, Symmetry=b3g
CubeName=7A_MO_102, OrbitalName=LUMO+2, OrbitalEnergy=-0.596, Occupation=0, Symmetry=b1u
CubeName=7A_MO_103, OrbitalName=LUMO+3, OrbitalEnergy=-0.511, Occupation=0, Symmetry=au
moleculeID=14
ShortName=1T, FullName=thiophene, Formula=C4H4S, Orientation=yz, Charge=0, MagneticMoment=0, IP=6.33, EA=0.21, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/1T/charge0mult1/
CubeName=1T_MO_11, OrbitalName=HOMO-11, OrbitalEnergy=-19.849, Occupation=2, Symmetry=a1
CubeName=1T_MO_12, OrbitalName=HOMO-10, OrbitalEnergy=-19.593, Occupation=2, Symmetry=b2
CubeName=1T_MO_13, OrbitalName=HOMO-9, OrbitalEnergy=-15.288, Occupation=2, Symmetry=a1
CubeName=1T_MO_14, OrbitalName=HOMO-8, OrbitalEnergy=-14.953, Occupation=2, Symmetry=b2
CubeName=1T_MO_15, OrbitalName=HOMO-7, OrbitalEnergy=-13.915, Occupation=2, Symmetry=a1
CubeName=1T_MO_16, OrbitalName=HOMO-6, OrbitalEnergy=-11.205, Occupation=2, Symmetry=b2
CubeName=1T_MO_17, OrbitalName=HOMO-5, OrbitalEnergy=-10.608, Occupation=2, Symmetry=a1
CubeName=1T_MO_18, OrbitalName=HOMO-4, OrbitalEnergy=-10.455, Occupation=2, Symmetry=b2
CubeName=1T_MO_19, OrbitalName=HOMO-3, OrbitalEnergy=-10.155, Occupation=2, Symmetry=b1
CubeName=1T_MO_20, OrbitalName=HOMO-2, OrbitalEnergy=-9.272, Occupation=2, Symmetry=a1
CubeName=1T_MO_21, OrbitalName=HOMO-1, OrbitalEnergy=-6.753, Occupation=2, Symmetry=b1
CubeName=1T_MO_22, OrbitalName=HOMO, OrbitalEnergy=-6.335, Occupation=2, Symmetry=a2
CubeName=1T_MO_23, OrbitalName=LUMO, OrbitalEnergy=-0.207, Occupation=0, Symmetry=b1
CubeName=1T_MO_24, OrbitalName=LUMO+1, OrbitalEnergy=0.966, Occupation=0, Symmetry=b2
CubeName=1T_MO_25, OrbitalName=LUMO+2, OrbitalEnergy=1.945, Occupation=0, Symmetry=a2
CubeName=1T_MO_26, OrbitalName=LUMO+3, OrbitalEnergy=2.769, Occupation=0, Symmetry=a1
moleculeID=15
ShortName=5T, FullName=quinquethiophene, Formula=C20H12S5, Orientation=xz, Charge=0, MagneticMoment=0, IP=4.86, EA=2.08, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/5T/charge0mult1/
CubeName=5T_MO_95, OrbitalName=HOMO-11, OrbitalEnergy=-9.179, Occupation=2, Symmetry=b1
CubeName=5T_MO_96, OrbitalName=HOMO-10, OrbitalEnergy=-9.108, Occupation=2, Symmetry=a1
CubeName=5T_MO_97, OrbitalName=HOMO-9, OrbitalEnergy=-8.352, Occupation=2, Symmetry=a2
CubeName=5T_MO_98, OrbitalName=HOMO-8, OrbitalEnergy=-7.562, Occupation=2, Symmetry=b2
CubeName=5T_MO_99, OrbitalName=HOMO-7, OrbitalEnergy=-7.183, Occupation=2, Symmetry=b2
CubeName=5T_MO_100, OrbitalName=HOMO-6, OrbitalEnergy=-7.109, Occupation=2, Symmetry=a2
CubeName=5T_MO_101, OrbitalName=HOMO-5, OrbitalEnergy=-6.997, Occupation=2, Symmetry=b2
CubeName=5T_MO_102, OrbitalName=HOMO-4, OrbitalEnergy=-6.900, Occupation=2, Symmetry=a2
CubeName=5T_MO_103, OrbitalName=HOMO-3, OrbitalEnergy=-6.850, Occupation=2, Symmetry=b2
CubeName=5T_MO_104, OrbitalName=HOMO-2, OrbitalEnergy=-6.616, Occupation=2, Symmetry=a2
CubeName=5T_MO_105, OrbitalName=HOMO-1, OrbitalEnergy=-5.675, Occupation=2, Symmetry=b2
CubeName=5T_MO_106, OrbitalName=HOMO, OrbitalEnergy=-4.861, Occupation=2, Symmetry=a2
CubeName=5T_MO_107, OrbitalName=LUMO, OrbitalEnergy=-2.080, Occupation=0, Symmetry=b2
CubeName=5T_MO_108, OrbitalName=LUMO+1, OrbitalEnergy=-1.326, Occupation=0, Symmetry=a2
CubeName=5T_MO_109, OrbitalName=LUMO+2, OrbitalEnergy=-0.520, Occupation=0, Symmetry=b2
CubeName=5T_MO_110, OrbitalName=LUMO+3, OrbitalEnergy=0.267, Occupation=0, Symmetry=a2
moleculeID=16
ShortName=6T, FullName=sexithiophene, Formula=C24H14S6, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.80, EA=2.18, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/6T/charge0mult1/
CubeName=6T_MO_116, OrbitalName=HOMO-11, OrbitalEnergy=-8.453, Occupation=2, Symmetry=au
CubeName=6T_MO_117, OrbitalName=HOMO-10, OrbitalEnergy=-7.814, Occupation=2, Symmetry=bg
CubeName=6T_MO_118, OrbitalName=HOMO-9, OrbitalEnergy=-7.215, Occupation=2, Symmetry=bg
CubeName=6T_MO_119, OrbitalName=HOMO-8, OrbitalEnergy=-7.182, Occupation=2, Symmetry=au
CubeName=6T_MO_120, OrbitalName=HOMO-7, OrbitalEnergy=-7.066, Occupation=2, Symmetry=bg
CubeName=6T_MO_121, OrbitalName=HOMO-6, OrbitalEnergy=-7.028, Occupation=2, Symmetry=au
CubeName=6T_MO_122, OrbitalName=HOMO-5, OrbitalEnergy=-6.963, Occupation=2, Symmetry=au
CubeName=6T_MO_123, OrbitalName=HOMO-4, OrbitalEnergy=-6.895, Occupation=2, Symmetry=bg
CubeName=6T_MO_124, OrbitalName=HOMO-3, OrbitalEnergy=-6.863, Occupation=2, Symmetry=au
CubeName=6T_MO_125, OrbitalName=HOMO-2, OrbitalEnergy=-6.236, Occupation=2, Symmetry=bg
CubeName=6T_MO_126, OrbitalName=HOMO-1, OrbitalEnergy=-5.448, Occupation=2, Symmetry=au
CubeName=6T_MO_127, OrbitalName=HOMO, OrbitalEnergy=-4.796, Occupation=2, Symmetry=bg
CubeName=6T_MO_128, OrbitalName=LUMO, OrbitalEnergy=-2.181, Occupation=0, Symmetry=au
CubeName=6T_MO_129, OrbitalName=LUMO+1, OrbitalEnergy=-1.564, Occupation=0, Symmetry=bg
CubeName=6T_MO_130, OrbitalName=LUMO+2, OrbitalEnergy=-0.883, Occupation=0, Symmetry=au
CubeName=6T_MO_131, OrbitalName=LUMO+3, OrbitalEnergy=-0.206, Occupation=0, Symmetry=bg
moleculeID=17
ShortName=3phenacene, FullName=phenanthrene, Formula=C14H10, Orientation=xz, Charge=0, MagneticMoment=0, IP=5.73, EA=0.99, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/3phenacene/charge0mult1/
CubeName=3phenacene_MO_36, OrbitalName=HOMO-11, OrbitalEnergy=-10.790, Occupation=2, Symmetry=b2
CubeName=3phenacene_MO_37, OrbitalName=HOMO-10, OrbitalEnergy=-10.627, Occupation=2, Symmetry=b1
CubeName=3phenacene_MO_38, OrbitalName=HOMO-9, OrbitalEnergy=-9.838, Occupation=2, Symmetry=b1
CubeName=3phenacene_MO_39, OrbitalName=HOMO-8, OrbitalEnergy=-9.733, Occupation=2, Symmetry=a1
CubeName=3phenacene_MO_40, OrbitalName=HOMO-7, OrbitalEnergy=-9.671, Occupation=2, Symmetry=a2
CubeName=3phenacene_MO_41, OrbitalName=HOMO-6, OrbitalEnergy=-8.999, Occupation=2, Symmetry=a1
CubeName=3phenacene_MO_42, OrbitalName=HOMO-5, OrbitalEnergy=-8.759, Occupation=2, Symmetry=b1
CubeName=3phenacene_MO_43, OrbitalName=HOMO-4, OrbitalEnergy=-8.472, Occupation=2, Symmetry=b2
CubeName=3phenacene_MO_44, OrbitalName=HOMO-3, OrbitalEnergy=-7.649, Occupation=2, Symmetry=b2
CubeName=3phenacene_MO_45, OrbitalName=HOMO-2, OrbitalEnergy=-7.060, Occupation=2, Symmetry=a2
CubeName=3phenacene_MO_46, OrbitalName=HOMO-1, OrbitalEnergy=-6.034, Occupation=2, Symmetry=a2
CubeName=3phenacene_MO_47, OrbitalName=HOMO, OrbitalEnergy=-5.730, Occupation=2, Symmetry=b2
CubeName=3phenacene_MO_48, OrbitalName=LUMO, OrbitalEnergy=-0.994, Occupation=0, Symmetry=a2
CubeName=3phenacene_MO_49, OrbitalName=LUMO+1, OrbitalEnergy=-0.821, Occupation=0, Symmetry=b2
CubeName=3phenacene_MO_50, OrbitalName=LUMO+2, OrbitalEnergy=0.256, Occupation=0, Symmetry=b2
CubeName=3phenacene_MO_51, OrbitalName=LUMO+3, OrbitalEnergy=1.031, Occupation=0, Symmetry=a2
moleculeID=18
ShortName=4phenacene, FullName=chrysene, Formula=C18H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.51, EA=1.27, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/4phenacene/charge0mult1/
CubeName=4phenacene_MO_49, OrbitalName=HOMO-11, OrbitalEnergy=-10.183, Occupation=2, Symmetry=bg
CubeName=4phenacene_MO_50, OrbitalName=HOMO-10, OrbitalEnergy=-9.616, Occupation=2, Symmetry=bu
CubeName=4phenacene_MO_51, OrbitalName=HOMO-9, OrbitalEnergy=-9.343, Occupation=2, Symmetry=bu
CubeName=4phenacene_MO_52, OrbitalName=HOMO-8, OrbitalEnergy=-9.012, Occupation=2, Symmetry=au
CubeName=4phenacene_MO_53, OrbitalName=HOMO-7, OrbitalEnergy=-8.972, Occupation=2, Symmetry=ag
CubeName=4phenacene_MO_54, OrbitalName=HOMO-6, OrbitalEnergy=-8.616, Occupation=2, Symmetry=ag
CubeName=4phenacene_MO_55, OrbitalName=HOMO-5, OrbitalEnergy=-8.523, Occupation=2, Symmetry=bg
CubeName=4phenacene_MO_56, OrbitalName=HOMO-4, OrbitalEnergy=-7.568, Occupation=2, Symmetry=au
CubeName=4phenacene_MO_57, OrbitalName=HOMO-3, OrbitalEnergy=-7.338, Occupation=2, Symmetry=bg
CubeName=4phenacene_MO_58, OrbitalName=HOMO-2, OrbitalEnergy=-6.465, Occupation=2, Symmetry=bg
CubeName=4phenacene_MO_59, OrbitalName=HOMO-1, OrbitalEnergy=-6.017, Occupation=2, Symmetry=au
CubeName=4phenacene_MO_60, OrbitalName=HOMO, OrbitalEnergy=-5.510, Occupation=2, Symmetry=au
CubeName=4phenacene_MO_61, OrbitalName=LUMO, OrbitalEnergy=-1.267, Occupation=0, Symmetry=bg
CubeName=4phenacene_MO_62, OrbitalName=LUMO+1, OrbitalEnergy=-0.845, Occupation=0, Symmetry=bg
CubeName=4phenacene_MO_63, OrbitalName=LUMO+2, OrbitalEnergy=-0.435, Occupation=0, Symmetry=au
CubeName=4phenacene_MO_64, OrbitalName=LUMO+3, OrbitalEnergy=0.671, Occupation=0, Symmetry=au
moleculeID=19
ShortName=5phenacene, FullName=picene, Formula=C22H14, Orientation=xz, Charge=0, MagneticMoment=0, IP=5.49, EA=1.27, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/5phenacene/charge0mult1/
CubeName=5phenacene_MO_62, OrbitalName=HOMO-11, OrbitalEnergy=-9.348, Occupation=2, Symmetry=b1
CubeName=5phenacene_MO_63, OrbitalName=HOMO-10, OrbitalEnergy=-9.178, Occupation=2, Symmetry=a1
CubeName=5phenacene_MO_64, OrbitalName=HOMO-9, OrbitalEnergy=-8.945, Occupation=2, Symmetry=a1
CubeName=5phenacene_MO_65, OrbitalName=HOMO-8, OrbitalEnergy=-8.588, Occupation=2, Symmetry=b2
CubeName=5phenacene_MO_66, OrbitalName=HOMO-7, OrbitalEnergy=-8.572, Occupation=2, Symmetry=a2
CubeName=5phenacene_MO_67, OrbitalName=HOMO-6, OrbitalEnergy=-8.530, Occupation=2, Symmetry=b1
CubeName=5phenacene_MO_68, OrbitalName=HOMO-5, OrbitalEnergy=-7.794, Occupation=2, Symmetry=a2
CubeName=5phenacene_MO_69, OrbitalName=HOMO-4, OrbitalEnergy=-7.234, Occupation=2, Symmetry=b2
CubeName=5phenacene_MO_70, OrbitalName=HOMO-3, OrbitalEnergy=-6.864, Occupation=2, Symmetry=b2
CubeName=5phenacene_MO_71, OrbitalName=HOMO-2, OrbitalEnergy=-6.283, Occupation=2, Symmetry=a2
CubeName=5phenacene_MO_72, OrbitalName=HOMO-1, OrbitalEnergy=-5.783, Occupation=2, Symmetry=a2
CubeName=5phenacene_MO_73, OrbitalName=HOMO, OrbitalEnergy=-5.487, Occupation=2, Symmetry=b2
CubeName=5phenacene_MO_74, OrbitalName=LUMO, OrbitalEnergy=-1.271, Occupation=0, Symmetry=a2
CubeName=5phenacene_MO_75, OrbitalName=LUMO+1, OrbitalEnergy=-1.156, Occupation=0, Symmetry=b2
CubeName=5phenacene_MO_76, OrbitalName=LUMO+2, OrbitalEnergy=-0.608, Occupation=0, Symmetry=b2
CubeName=5phenacene_MO_77, OrbitalName=LUMO+3, OrbitalEnergy=-0.048, Occupation=0, Symmetry=a2
moleculeID=20
ShortName=6phenacene, FullName=6phenacene, Formula=C26H16, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.41, EA=1.39, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/6phenacene/charge0mult1/
CubeName=6phenacene_MO_75, OrbitalName=HOMO-11, OrbitalEnergy=-8.993, Occupation=2, Symmetry=bu
CubeName=6phenacene_MO_76, OrbitalName=HOMO-10, OrbitalEnergy=-8.940, Occupation=2, Symmetry=ag
CubeName=6phenacene_MO_77, OrbitalName=HOMO-9, OrbitalEnergy=-8.634, Occupation=2, Symmetry=bg
CubeName=6phenacene_MO_78, OrbitalName=HOMO-8, OrbitalEnergy=-8.473, Occupation=2, Symmetry=ag
CubeName=6phenacene_MO_79, OrbitalName=HOMO-7, OrbitalEnergy=-8.417, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_80, OrbitalName=HOMO-6, OrbitalEnergy=-7.744, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_81, OrbitalName=HOMO-5, OrbitalEnergy=-7.521, Occupation=2, Symmetry=bg
CubeName=6phenacene_MO_82, OrbitalName=HOMO-4, OrbitalEnergy=-6.757, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_83, OrbitalName=HOMO-3, OrbitalEnergy=-6.757, Occupation=2, Symmetry=bg
CubeName=6phenacene_MO_84, OrbitalName=HOMO-2, OrbitalEnergy=-5.972, Occupation=2, Symmetry=bg
CubeName=6phenacene_MO_85, OrbitalName=HOMO-1, OrbitalEnergy=-5.800, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_86, OrbitalName=HOMO, OrbitalEnergy=-5.410, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_87, OrbitalName=LUMO, OrbitalEnergy=-1.388, Occupation=0, Symmetry=bg
CubeName=6phenacene_MO_88, OrbitalName=LUMO+1, OrbitalEnergy=-1.149, Occupation=0, Symmetry=bg
CubeName=6phenacene_MO_89, OrbitalName=LUMO+2, OrbitalEnergy=-0.918, Occupation=0, Symmetry=au
CubeName=6phenacene_MO_90, OrbitalName=LUMO+3, OrbitalEnergy=-0.223, Occupation=0, Symmetry=bg
moleculeID=21
ShortName=7phenacene, FullName=7phenacene, Formula=C30H18, Orientation=xz, Charge=0, MagneticMoment=0, IP=5.40, EA=1.39, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/7phenacene/charge0mult1/
CubeName=7phenacene_MO_88, OrbitalName=HOMO-11, OrbitalEnergy=-8.772, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_89, OrbitalName=HOMO-10, OrbitalEnergy=-8.658, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_90, OrbitalName=HOMO-9, OrbitalEnergy=-8.442, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_91, OrbitalName=HOMO-8, OrbitalEnergy=-8.435, Occupation=2, Symmetry=b1
CubeName=7phenacene_MO_92, OrbitalName=HOMO-7, OrbitalEnergy=-7.742, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_93, OrbitalName=HOMO-6, OrbitalEnergy=-7.550, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_94, OrbitalName=HOMO-5, OrbitalEnergy=-7.139, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_95, OrbitalName=HOMO-4, OrbitalEnergy=-6.683, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_96, OrbitalName=HOMO-3, OrbitalEnergy=-6.359, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_97, OrbitalName=HOMO-2, OrbitalEnergy=-5.930, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_98, OrbitalName=HOMO-1, OrbitalEnergy=-5.659, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_99, OrbitalName=HOMO, OrbitalEnergy=-5.397, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_100, OrbitalName=LUMO, OrbitalEnergy=-1.387, Occupation=0, Symmetry=a2
CubeName=7phenacene_MO_101, OrbitalName=LUMO+1, OrbitalEnergy=-1.318, Occupation=0, Symmetry=b2
CubeName=7phenacene_MO_102, OrbitalName=LUMO+2, OrbitalEnergy=-0.972, Occupation=0, Symmetry=b2
CubeName=7phenacene_MO_103, OrbitalName=LUMO+3, OrbitalEnergy=-0.615, Occupation=0, Symmetry=a2
moleculeID=22
ShortName=bisanthene, FullName=bisanthene, Formula=C28H14, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.39, EA=2.54, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/bisanthene/charge0mult1/
CubeName=bisanthene_MO_80, OrbitalName=HOMO-11, OrbitalEnergy=-8.922, Occupation=2, Symmetry=b1u
CubeName=bisanthene_MO_81, OrbitalName=HOMO-10, OrbitalEnergy=-8.790, Occupation=2, Symmetry=b1u
CubeName=bisanthene_MO_82, OrbitalName=HOMO-9, OrbitalEnergy=-8.588, Occupation=2, Symmetry=b1g
CubeName=bisanthene_MO_83, OrbitalName=HOMO-8, OrbitalEnergy=-8.432, Occupation=2, Symmetry=ag
CubeName=bisanthene_MO_84, OrbitalName=HOMO-7, OrbitalEnergy=-8.021, Occupation=2, Symmetry=b2g
CubeName=bisanthene_MO_85, OrbitalName=HOMO-6, OrbitalEnergy=-7.815, Occupation=2, Symmetry=b3g
CubeName=bisanthene_MO_86, OrbitalName=HOMO-5, OrbitalEnergy=-7.157, Occupation=2, Symmetry=b2g
CubeName=bisanthene_MO_87, OrbitalName=HOMO-4, OrbitalEnergy=-6.662, Occupation=2, Symmetry=b3g
CubeName=bisanthene_MO_88, OrbitalName=HOMO-3, OrbitalEnergy=-6.518, Occupation=2, Symmetry=au
CubeName=bisanthene_MO_89, OrbitalName=HOMO-2, OrbitalEnergy=-6.371, Occupation=2, Symmetry=b1u
CubeName=bisanthene_MO_90, OrbitalName=HOMO-1, OrbitalEnergy=-6.053, Occupation=2, Symmetry=au
CubeName=bisanthene_MO_91, OrbitalName=HOMO, OrbitalEnergy=-4.390, Occupation=2, Symmetry=b2g
CubeName=bisanthene_MO_92, OrbitalName=LUMO, OrbitalEnergy=-2.536, Occupation=0, Symmetry=b1u
CubeName=bisanthene_MO_93, OrbitalName=LUMO+1, OrbitalEnergy=-0.850, Occupation=0, Symmetry=b3g
CubeName=bisanthene_MO_94, OrbitalName=LUMO+2, OrbitalEnergy=-0.576, Occupation=0, Symmetry=b2g
CubeName=bisanthene_MO_95, OrbitalName=LUMO+3, OrbitalEnergy=-0.554, Occupation=0, Symmetry=b3g
moleculeID=23
ShortName=coronene, FullName=coronene, Formula=C24H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.45, EA=1.41, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/coronene/charge0mult1/
CubeName=coronene_MO_67, OrbitalName=HOMO-11, OrbitalEnergy=-9.699, Occupation=2, Symmetry=b1u
CubeName=coronene_MO_68, OrbitalName=HOMO-10, OrbitalEnergy=-8.876, Occupation=2, Symmetry=e2u
CubeName=coronene_MO_69, OrbitalName=HOMO-9, OrbitalEnergy=-8.876, Occupation=2, Symmetry=e2u
CubeName=coronene_MO_70, OrbitalName=HOMO-8, OrbitalEnergy=-8.537, Occupation=2, Symmetry=e2g
CubeName=coronene_MO_71, OrbitalName=HOMO-7, OrbitalEnergy=-8.537, Occupation=2, Symmetry=e2g
CubeName=coronene_MO_72, OrbitalName=HOMO-6, OrbitalEnergy=-8.459, Occupation=2, Symmetry=a2u
CubeName=coronene_MO_73, OrbitalName=HOMO-5, OrbitalEnergy=-7.241, Occupation=2, Symmetry=b2g
CubeName=coronene_MO_74, OrbitalName=HOMO-4, OrbitalEnergy=-7.177, Occupation=2, Symmetry=b1g
CubeName=coronene_MO_75, OrbitalName=HOMO-3, OrbitalEnergy=-6.727, Occupation=2, Symmetry=e1g
CubeName=coronene_MO_76, OrbitalName=HOMO-2, OrbitalEnergy=-6.727, Occupation=2, Symmetry=e1g
CubeName=coronene_MO_77, OrbitalName=HOMO-1, OrbitalEnergy=-5.451, Occupation=2, Symmetry=e2u
CubeName=coronene_MO_78, OrbitalName=HOMO, OrbitalEnergy=-5.451, Occupation=2, Symmetry=e2u
CubeName=coronene_MO_79, OrbitalName=LUMO, OrbitalEnergy=-1.413, Occupation=0, Symmetry=e1g
CubeName=coronene_MO_80, OrbitalName=LUMO+1, OrbitalEnergy=-1.413, Occupation=0, Symmetry=e1g
CubeName=coronene_MO_81, OrbitalName=LUMO+2, OrbitalEnergy=-0.296, Occupation=0, Symmetry=e2u
CubeName=coronene_MO_82, OrbitalName=LUMO+3, OrbitalEnergy=-0.296, Occupation=0, Symmetry=e2u
moleculeID=24
ShortName=HBC, FullName=hexabenzocoronene, Formula=C42H18, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.24, EA=1.65, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/HBC/charge0mult1/
CubeName=HBC_MO_124, OrbitalName=HOMO-11, OrbitalEnergy=-8.342, Occupation=2, Symmetry=ag
CubeName=HBC_MO_125, OrbitalName=HOMO-10, OrbitalEnergy=-7.913, Occupation=2, Symmetry=b1u
CubeName=HBC_MO_126, OrbitalName=HOMO-9, OrbitalEnergy=-7.913, Occupation=2, Symmetry=au
CubeName=HBC_MO_127, OrbitalName=HOMO-8, OrbitalEnergy=-6.919, Occupation=2, Symmetry=b1u
CubeName=HBC_MO_128, OrbitalName=HOMO-7, OrbitalEnergy=-6.778, Occupation=2, Symmetry=au
CubeName=HBC_MO_129, OrbitalName=HOMO-6, OrbitalEnergy=-6.778, Occupation=2, Symmetry=b1u
CubeName=HBC_MO_130, OrbitalName=HOMO-5, OrbitalEnergy=-6.707, Occupation=2, Symmetry=b3g
CubeName=HBC_MO_131, OrbitalName=HOMO-4, OrbitalEnergy=-6.707, Occupation=2, Symmetry=b2g
CubeName=HBC_MO_132, OrbitalName=HOMO-3, OrbitalEnergy=-6.611, Occupation=2, Symmetry=b3g
CubeName=HBC_MO_133, OrbitalName=HOMO-2, OrbitalEnergy=-5.627, Occupation=2, Symmetry=au
CubeName=HBC_MO_134, OrbitalName=HOMO-1, OrbitalEnergy=-5.239, Occupation=2, Symmetry=b3g
CubeName=HBC_MO_135, OrbitalName=HOMO, OrbitalEnergy=-5.238, Occupation=2, Symmetry=b2g
CubeName=HBC_MO_136, OrbitalName=LUMO, OrbitalEnergy=-1.646, Occupation=0, Symmetry=au
CubeName=HBC_MO_137, OrbitalName=LUMO+1, OrbitalEnergy=-1.646, Occupation=0, Symmetry=b1u
CubeName=HBC_MO_138, OrbitalName=LUMO+2, OrbitalEnergy=-1.468, Occupation=0, Symmetry=b2g
CubeName=HBC_MO_139, OrbitalName=LUMO+3, OrbitalEnergy=-0.615, Occupation=0, Symmetry=b1u
moleculeID=25
ShortName=NTCDA, FullName=naphthalenetetracarb, Formula=C14H4O6, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.69, EA=4.00, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/NTCDA/charge0mult1/
CubeName=NTCDA_MO_57, OrbitalName=HOMO-11, OrbitalEnergy=-10.812, Occupation=2, Symmetry=b1g
CubeName=NTCDA_MO_58, OrbitalName=HOMO-10, OrbitalEnergy=-10.559, Occupation=2, Symmetry=ag
CubeName=NTCDA_MO_59, OrbitalName=HOMO-9, OrbitalEnergy=-10.234, Occupation=2, Symmetry=b2g
CubeName=NTCDA_MO_60, OrbitalName=HOMO-8, OrbitalEnergy=-9.760, Occupation=2, Symmetry=b3g
CubeName=NTCDA_MO_61, OrbitalName=HOMO-7, OrbitalEnergy=-9.432, Occupation=2, Symmetry=b1u
CubeName=NTCDA_MO_62, OrbitalName=HOMO-6, OrbitalEnergy=-9.204, Occupation=2, Symmetry=b3g
CubeName=NTCDA_MO_63, OrbitalName=HOMO-5, OrbitalEnergy=-9.120, Occupation=2, Symmetry=b2u
CubeName=NTCDA_MO_64, OrbitalName=HOMO-4, OrbitalEnergy=-8.847, Occupation=2, Symmetry=ag
CubeName=NTCDA_MO_65, OrbitalName=HOMO-3, OrbitalEnergy=-8.429, Occupation=2, Symmetry=b3u
CubeName=NTCDA_MO_66, OrbitalName=HOMO-2, OrbitalEnergy=-8.369, Occupation=2, Symmetry=b1u
CubeName=NTCDA_MO_67, OrbitalName=HOMO-1, OrbitalEnergy=-8.279, Occupation=2, Symmetry=b1g
CubeName=NTCDA_MO_68, OrbitalName=HOMO, OrbitalEnergy=-7.688, Occupation=2, Symmetry=au
CubeName=NTCDA_MO_69, OrbitalName=LUMO, OrbitalEnergy=-4.001, Occupation=0, Symmetry=b2g
CubeName=NTCDA_MO_70, OrbitalName=LUMO+1, OrbitalEnergy=-2.504, Occupation=0, Symmetry=b1u
CubeName=NTCDA_MO_71, OrbitalName=LUMO+2, OrbitalEnergy=-1.874, Occupation=0, Symmetry=b3g
CubeName=NTCDA_MO_72, OrbitalName=LUMO+3, OrbitalEnergy=-1.495, Occupation=0, Symmetry=au
moleculeID=26
ShortName=PTCDA, FullName=perylenetetracarboxy, Formula=C24H8O6, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.47, EA=3.91, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/PTCDA/charge0mult1/
CubeName=PTCDA_MO_89, OrbitalName=HOMO-11, OrbitalEnergy=-9.759, Occupation=2, Symmetry=au
CubeName=PTCDA_MO_90, OrbitalName=HOMO-10, OrbitalEnergy=-9.081, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_91, OrbitalName=HOMO-9, OrbitalEnergy=-8.991, Occupation=2, Symmetry=b1u
CubeName=PTCDA_MO_92, OrbitalName=HOMO-8, OrbitalEnergy=-8.591, Occupation=2, Symmetry=b2u
CubeName=PTCDA_MO_93, OrbitalName=HOMO-7, OrbitalEnergy=-8.567, Occupation=2, Symmetry=ag
CubeName=PTCDA_MO_94, OrbitalName=HOMO-6, OrbitalEnergy=-8.213, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_95, OrbitalName=HOMO-5, OrbitalEnergy=-8.109, Occupation=2, Symmetry=b2g
CubeName=PTCDA_MO_96, OrbitalName=HOMO-4, OrbitalEnergy=-8.098, Occupation=2, Symmetry=b1u
CubeName=PTCDA_MO_97, OrbitalName=HOMO-3, OrbitalEnergy=-7.957, Occupation=2, Symmetry=b1g
CubeName=PTCDA_MO_98, OrbitalName=HOMO-2, OrbitalEnergy=-7.952, Occupation=2, Symmetry=b3u
CubeName=PTCDA_MO_99, OrbitalName=HOMO-1, OrbitalEnergy=-7.935, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_100, OrbitalName=HOMO, OrbitalEnergy=-6.469, Occupation=2, Symmetry=au
CubeName=PTCDA_MO_101, OrbitalName=LUMO, OrbitalEnergy=-3.912, Occupation=0, Symmetry=b2g
CubeName=PTCDA_MO_102, OrbitalName=LUMO+1, OrbitalEnergy=-2.297, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_103, OrbitalName=LUMO+2, OrbitalEnergy=-2.280, Occupation=0, Symmetry=au
CubeName=PTCDA_MO_104, OrbitalName=LUMO+3, OrbitalEnergy=-1.738, Occupation=0, Symmetry=b1u
moleculeID=27
ShortName=DBBA, FullName=diboromo-bianthracen, Formula=Br2C28H16, Orientation=xy, Charge=0, MagneticMoment=0, IP=5.47, EA=2.04, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/DBBA/charge0mult1/
CubeName=DBBA_MO_116, OrbitalName=HOMO-11, OrbitalEnergy=-8.320, Occupation=2, Symmetry=b1
CubeName=DBBA_MO_117, OrbitalName=HOMO-10, OrbitalEnergy=-8.320, Occupation=2, Symmetry=b3
CubeName=DBBA_MO_118, OrbitalName=HOMO-9, OrbitalEnergy=-7.870, Occupation=2, Symmetry=b1
CubeName=DBBA_MO_119, OrbitalName=HOMO-8, OrbitalEnergy=-7.870, Occupation=2, Symmetry=b3
CubeName=DBBA_MO_120, OrbitalName=HOMO-7, OrbitalEnergy=-7.524, Occupation=2, Symmetry=b3
CubeName=DBBA_MO_121, OrbitalName=HOMO-6, OrbitalEnergy=-7.524, Occupation=2, Symmetry=b1
CubeName=DBBA_MO_122, OrbitalName=HOMO-5, OrbitalEnergy=-7.284, Occupation=2, Symmetry=a1
CubeName=DBBA_MO_123, OrbitalName=HOMO-4, OrbitalEnergy=-7.030, Occupation=2, Symmetry=b2
CubeName=DBBA_MO_124, OrbitalName=HOMO-3, OrbitalEnergy=-6.833, Occupation=2, Symmetry=a1
CubeName=DBBA_MO_125, OrbitalName=HOMO-2, OrbitalEnergy=-6.733, Occupation=2, Symmetry=b2
CubeName=DBBA_MO_126, OrbitalName=HOMO-1, OrbitalEnergy=-5.472, Occupation=2, Symmetry=b1
CubeName=DBBA_MO_127, OrbitalName=HOMO, OrbitalEnergy=-5.472, Occupation=2, Symmetry=b3
CubeName=DBBA_MO_128, OrbitalName=LUMO, OrbitalEnergy=-2.043, Occupation=0, Symmetry=b1
CubeName=DBBA_MO_129, OrbitalName=LUMO+1, OrbitalEnergy=-2.043, Occupation=0, Symmetry=b3
CubeName=DBBA_MO_130, OrbitalName=LUMO+2, OrbitalEnergy=-0.766, Occupation=0, Symmetry=a1
CubeName=DBBA_MO_131, OrbitalName=LUMO+3, OrbitalEnergy=-0.538, Occupation=0, Symmetry=b2
moleculeID=28
ShortName=quinacridone, FullName=quinacridone, Formula=C20H12N2O2, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.31, EA=2.16, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/quinacridone/charge0mult1/
CubeName=quinacridone_MO_70, OrbitalName=HOMO-11, OrbitalEnergy=-9.694, Occupation=2, Symmetry=bu
CubeName=quinacridone_MO_71, OrbitalName=HOMO-10, OrbitalEnergy=-9.633, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_72, OrbitalName=HOMO-9, OrbitalEnergy=-9.623, Occupation=2, Symmetry=ag
CubeName=quinacridone_MO_73, OrbitalName=HOMO-8, OrbitalEnergy=-8.590, Occupation=2, Symmetry=au
CubeName=quinacridone_MO_74, OrbitalName=HOMO-7, OrbitalEnergy=-7.379, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_75, OrbitalName=HOMO-6, OrbitalEnergy=-7.102, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_76, OrbitalName=HOMO-5, OrbitalEnergy=-7.084, Occupation=2, Symmetry=au
CubeName=quinacridone_MO_77, OrbitalName=HOMO-4, OrbitalEnergy=-7.048, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_78, OrbitalName=HOMO-3, OrbitalEnergy=-6.672, Occupation=2, Symmetry=ag
CubeName=quinacridone_MO_79, OrbitalName=HOMO-2, OrbitalEnergy=-6.603, Occupation=2, Symmetry=bu
CubeName=quinacridone_MO_80, OrbitalName=HOMO-1, OrbitalEnergy=-6.260, Occupation=2, Symmetry=au
CubeName=quinacridone_MO_81, OrbitalName=HOMO, OrbitalEnergy=-5.309, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_82, OrbitalName=LUMO, OrbitalEnergy=-2.164, Occupation=0, Symmetry=au
CubeName=quinacridone_MO_83, OrbitalName=LUMO+1, OrbitalEnergy=-1.080, Occupation=0, Symmetry=bg
CubeName=quinacridone_MO_84, OrbitalName=LUMO+2, OrbitalEnergy=-0.690, Occupation=0, Symmetry=au
CubeName=quinacridone_MO_85, OrbitalName=LUMO+3, OrbitalEnergy=-0.136, Occupation=0, Symmetry=au
moleculeID=29
ShortName=DHTAP, FullName=dihydro-tetraaza-pen, Formula=C18H12N4, Orientation=zy, Charge=0, MagneticMoment=0, IP=4.84, EA=1.90, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/DHTAP/charge0mult1/
CubeName=DHTAP_MO_63, OrbitalName=HOMO-11, OrbitalEnergy=-9.568, Occupation=2, Symmetry=b2
CubeName=DHTAP_MO_64, OrbitalName=HOMO-10, OrbitalEnergy=-9.516, Occupation=2, Symmetry=a1
CubeName=DHTAP_MO_65, OrbitalName=HOMO-9, OrbitalEnergy=-9.224, Occupation=2, Symmetry=b1
CubeName=DHTAP_MO_66, OrbitalName=HOMO-8, OrbitalEnergy=-8.983, Occupation=2, Symmetry=a2
CubeName=DHTAP_MO_67, OrbitalName=HOMO-7, OrbitalEnergy=-8.036, Occupation=2, Symmetry=b1
CubeName=DHTAP_MO_68, OrbitalName=HOMO-6, OrbitalEnergy=-7.844, Occupation=2, Symmetry=b2
CubeName=DHTAP_MO_69, OrbitalName=HOMO-5, OrbitalEnergy=-7.187, Occupation=2, Symmetry=a2
CubeName=DHTAP_MO_70, OrbitalName=HOMO-4, OrbitalEnergy=-6.770, Occupation=2, Symmetry=b1
CubeName=DHTAP_MO_71, OrbitalName=HOMO-3, OrbitalEnergy=-6.507, Occupation=2, Symmetry=a2
CubeName=DHTAP_MO_72, OrbitalName=HOMO-2, OrbitalEnergy=-6.246, Occupation=2, Symmetry=a1
CubeName=DHTAP_MO_73, OrbitalName=HOMO-1, OrbitalEnergy=-5.506, Occupation=2, Symmetry=a2
CubeName=DHTAP_MO_74, OrbitalName=HOMO, OrbitalEnergy=-4.844, Occupation=2, Symmetry=b1
CubeName=DHTAP_MO_75, OrbitalName=LUMO, OrbitalEnergy=-1.896, Occupation=0, Symmetry=b1
CubeName=DHTAP_MO_76, OrbitalName=LUMO+1, OrbitalEnergy=-0.572, Occupation=0, Symmetry=a2
CubeName=DHTAP_MO_77, OrbitalName=LUMO+2, OrbitalEnergy=-0.116, Occupation=0, Symmetry=b1
CubeName=DHTAP_MO_78, OrbitalName=LUMO+3, OrbitalEnergy=0.348, Occupation=0, Symmetry=b1
moleculeID=30
ShortName=DHTA6b, FullName=dihydro-tetraaza-hex, Formula=C22H14N4, Orientation=zy, Charge=0, MagneticMoment=0, IP=5.00, EA=2.03, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/DHTA6b/charge0mult1/
CubeName=DHTA6b_MO_76, OrbitalName=HOMO-11, OrbitalEnergy=-9.213, Occupation=2, Symmetry=a1
CubeName=DHTA6b_MO_77, OrbitalName=HOMO-10, OrbitalEnergy=-9.075, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_78, OrbitalName=HOMO-9, OrbitalEnergy=-8.927, Occupation=2, Symmetry=b1
CubeName=DHTA6b_MO_79, OrbitalName=HOMO-8, OrbitalEnergy=-7.933, Occupation=2, Symmetry=b2
CubeName=DHTA6b_MO_80, OrbitalName=HOMO-7, OrbitalEnergy=-7.780, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_81, OrbitalName=HOMO-6, OrbitalEnergy=-7.655, Occupation=2, Symmetry=b1
CubeName=DHTA6b_MO_82, OrbitalName=HOMO-5, OrbitalEnergy=-6.880, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_83, OrbitalName=HOMO-4, OrbitalEnergy=-6.749, Occupation=2, Symmetry=b1
CubeName=DHTA6b_MO_84, OrbitalName=HOMO-3, OrbitalEnergy=-6.332, Occupation=2, Symmetry=a1
CubeName=DHTA6b_MO_85, OrbitalName=HOMO-2, OrbitalEnergy=-6.026, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_86, OrbitalName=HOMO-1, OrbitalEnergy=-5.363, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_87, OrbitalName=HOMO, OrbitalEnergy=-5.004, Occupation=2, Symmetry=b1
CubeName=DHTA6b_MO_88, OrbitalName=LUMO, OrbitalEnergy=-2.031, Occupation=0, Symmetry=b1
CubeName=DHTA6b_MO_89, OrbitalName=LUMO+1, OrbitalEnergy=-0.910, Occupation=0, Symmetry=b1
CubeName=DHTA6b_MO_90, OrbitalName=LUMO+2, OrbitalEnergy=-0.631, Occupation=0, Symmetry=a2
CubeName=DHTA6b_MO_91, OrbitalName=LUMO+3, OrbitalEnergy=0.199, Occupation=0, Symmetry=a2
moleculeID=31
ShortName=DHTA6, FullName=dihydro-tetraaza-hex, Formula=C22H14N4, Orientation=zy, Charge=0, MagneticMoment=0, IP=4.94, EA=2.19, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/DHTA6/charge0mult1/
CubeName=DHTA6_MO_76, OrbitalName=HOMO-11, OrbitalEnergy=-9.023, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_77, OrbitalName=HOMO-10, OrbitalEnergy=-8.910, Occupation=2, Symmetry=a1
CubeName=DHTA6_MO_78, OrbitalName=HOMO-9, OrbitalEnergy=-8.689, Occupation=2, Symmetry=b1
CubeName=DHTA6_MO_79, OrbitalName=HOMO-8, OrbitalEnergy=-7.832, Occupation=2, Symmetry=b2
CubeName=DHTA6_MO_80, OrbitalName=HOMO-7, OrbitalEnergy=-7.777, Occupation=2, Symmetry=b1
CubeName=DHTA6_MO_81, OrbitalName=HOMO-6, OrbitalEnergy=-7.513, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_82, OrbitalName=HOMO-5, OrbitalEnergy=-7.074, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_83, OrbitalName=HOMO-4, OrbitalEnergy=-6.610, Occupation=2, Symmetry=b1
CubeName=DHTA6_MO_84, OrbitalName=HOMO-3, OrbitalEnergy=-6.227, Occupation=2, Symmetry=a1
CubeName=DHTA6_MO_85, OrbitalName=HOMO-2, OrbitalEnergy=-6.109, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_86, OrbitalName=HOMO-1, OrbitalEnergy=-5.032, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_87, OrbitalName=HOMO, OrbitalEnergy=-4.937, Occupation=2, Symmetry=b1
CubeName=DHTA6_MO_88, OrbitalName=LUMO, OrbitalEnergy=-2.191, Occupation=0, Symmetry=b1
CubeName=DHTA6_MO_89, OrbitalName=LUMO+1, OrbitalEnergy=-0.600, Occupation=0, Symmetry=a2
CubeName=DHTA6_MO_90, OrbitalName=LUMO+2, OrbitalEnergy=-0.428, Occupation=0, Symmetry=b1
CubeName=DHTA6_MO_91, OrbitalName=LUMO+3, OrbitalEnergy=-0.112, Occupation=0, Symmetry=b1
moleculeID=32
ShortName=DHTA7, FullName=dihydro-tetraaza-hep, Formula=C26H16N4, Orientation=zy, Charge=0, MagneticMoment=0, IP=5.04, EA=2.31, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/DHTA7/charge0mult1/
CubeName=DHTA7_MO_89, OrbitalName=HOMO-11, OrbitalEnergy=-8.973, Occupation=2, Symmetry=a1
CubeName=DHTA7_MO_90, OrbitalName=HOMO-10, OrbitalEnergy=-8.442, Occupation=2, Symmetry=b1
CubeName=DHTA7_MO_91, OrbitalName=HOMO-9, OrbitalEnergy=-7.912, Occupation=2, Symmetry=b2
CubeName=DHTA7_MO_92, OrbitalName=HOMO-8, OrbitalEnergy=-7.852, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_93, OrbitalName=HOMO-7, OrbitalEnergy=-7.492, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_94, OrbitalName=HOMO-6, OrbitalEnergy=-7.480, Occupation=2, Symmetry=b1
CubeName=DHTA7_MO_95, OrbitalName=HOMO-5, OrbitalEnergy=-6.629, Occupation=2, Symmetry=b1
CubeName=DHTA7_MO_96, OrbitalName=HOMO-4, OrbitalEnergy=-6.545, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_97, OrbitalName=HOMO-3, OrbitalEnergy=-6.304, Occupation=2, Symmetry=a1
CubeName=DHTA7_MO_98, OrbitalName=HOMO-2, OrbitalEnergy=-5.718, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_99, OrbitalName=HOMO-1, OrbitalEnergy=-5.083, Occupation=2, Symmetry=b1
CubeName=DHTA7_MO_100, OrbitalName=HOMO, OrbitalEnergy=-5.044, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_101, OrbitalName=LUMO, OrbitalEnergy=-2.308, Occupation=0, Symmetry=b1
CubeName=DHTA7_MO_102, OrbitalName=LUMO+1, OrbitalEnergy=-1.004, Occupation=0, Symmetry=b1
CubeName=DHTA7_MO_103, OrbitalName=LUMO+2, OrbitalEnergy=-0.649, Occupation=0, Symmetry=a2
CubeName=DHTA7_MO_104, OrbitalName=LUMO+3, OrbitalEnergy=-0.404, Occupation=0, Symmetry=b1
moleculeID=33
ShortName=H2Pc, FullName=H2-phthalocyanine, Formula=C32H18N8, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.98, EA=2.83, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/H2Pc/charge0mult1/
CubeName=H2Pc_MO_122, OrbitalName=HOMO-11, OrbitalEnergy=-7.563, Occupation=2, Symmetry=au
CubeName=H2Pc_MO_123, OrbitalName=HOMO-10, OrbitalEnergy=-7.454, Occupation=2, Symmetry=b3u
CubeName=H2Pc_MO_124, OrbitalName=HOMO-9, OrbitalEnergy=-7.192, Occupation=2, Symmetry=b1u
CubeName=H2Pc_MO_125, OrbitalName=HOMO-8, OrbitalEnergy=-7.152, Occupation=2, Symmetry=b1g
CubeName=H2Pc_MO_126, OrbitalName=HOMO-7, OrbitalEnergy=-7.104, Occupation=2, Symmetry=b3g
CubeName=H2Pc_MO_127, OrbitalName=HOMO-6, OrbitalEnergy=-7.072, Occupation=2, Symmetry=b2g
CubeName=H2Pc_MO_128, OrbitalName=HOMO-5, OrbitalEnergy=-6.982, Occupation=2, Symmetry=au
CubeName=H2Pc_MO_129, OrbitalName=HOMO-4, OrbitalEnergy=-6.881, Occupation=2, Symmetry=b3g
CubeName=H2Pc_MO_130, OrbitalName=HOMO-3, OrbitalEnergy=-6.816, Occupation=2, Symmetry=b1u
CubeName=H2Pc_MO_131, OrbitalName=HOMO-2, OrbitalEnergy=-6.558, Occupation=2, Symmetry=b2g
CubeName=H2Pc_MO_132, OrbitalName=HOMO-1, OrbitalEnergy=-6.517, Occupation=2, Symmetry=b1u
CubeName=H2Pc_MO_133, OrbitalName=HOMO, OrbitalEnergy=-4.977, Occupation=2, Symmetry=au
CubeName=H2Pc_MO_134, OrbitalName=LUMO, OrbitalEnergy=-2.829, Occupation=0, Symmetry=b3g
CubeName=H2Pc_MO_135, OrbitalName=LUMO+1, OrbitalEnergy=-2.787, Occupation=0, Symmetry=b2g
CubeName=H2Pc_MO_136, OrbitalName=LUMO+2, OrbitalEnergy=-1.095, Occupation=0, Symmetry=au
CubeName=H2Pc_MO_137, OrbitalName=LUMO+3, OrbitalEnergy=-0.909, Occupation=0, Symmetry=b1u
moleculeID=34
ShortName=FePc, FullName=Fe-phthalocyanine, Formula=FeC32H16N8, Orientation=xy, Charge=0, MagneticMoment=2, IP=4.90, EA=2.94, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/FePc/charge0mult3/
CubeName=FePc_MO_alpha_135, OrbitalName=HOMO-11alpha, OrbitalEnergy=-7.551, Occupation=1, Symmetry=a1u
CubeName=FePc_MO_alpha_136, OrbitalName=HOMO-10alpha, OrbitalEnergy=-7.107, Occupation=1, Symmetry=a2u
CubeName=FePc_MO_alpha_137, OrbitalName=HOMO-9alpha, OrbitalEnergy=-7.014, Occupation=1, Symmetry=b1u
CubeName=FePc_MO_alpha_138, OrbitalName=HOMO-8alpha, OrbitalEnergy=-6.980, Occupation=1, Symmetry=eg
CubeName=FePc_MO_alpha_139, OrbitalName=HOMO-7alpha, OrbitalEnergy=-6.980, Occupation=1, Symmetry=eg
CubeName=FePc_MO_alpha_140, OrbitalName=HOMO-6alpha, OrbitalEnergy=-6.801, Occupation=1, Symmetry=a2u
CubeName=FePc_MO_alpha_141, OrbitalName=HOMO-5alpha, OrbitalEnergy=-6.773, Occupation=1, Symmetry=b2u
CubeName=FePc_MO_alpha_142, OrbitalName=HOMO-4alpha, OrbitalEnergy=-6.660, Occupation=1, Symmetry=b2g
CubeName=FePc_MO_alpha_143, OrbitalName=HOMO-3alpha, OrbitalEnergy=-6.386, Occupation=1, Symmetry=eg
CubeName=FePc_MO_alpha_144, OrbitalName=HOMO-2alpha, OrbitalEnergy=-6.386, Occupation=1, Symmetry=eg
CubeName=FePc_MO_alpha_145, OrbitalName=HOMO-1alpha, OrbitalEnergy=-6.372, Occupation=1, Symmetry=a1g
CubeName=FePc_MO_alpha_146, OrbitalName=HOMOalpha, OrbitalEnergy=-4.987, Occupation=1, Symmetry=a1u
CubeName=FePc_MO_alpha_147, OrbitalName=LUMOalpha, OrbitalEnergy=-2.700, Occupation=0, Symmetry=eg
CubeName=FePc_MO_alpha_148, OrbitalName=LUMO+1alpha, OrbitalEnergy=-2.700, Occupation=0, Symmetry=eg
CubeName=FePc_MO_alpha_149, OrbitalName=LUMO+2alpha, OrbitalEnergy=-1.066, Occupation=0, Symmetry=b1u
CubeName=FePc_MO_alpha_150, OrbitalName=LUMO+3alpha, OrbitalEnergy=-0.908, Occupation=0, Symmetry=b2u
CubeName=FePc_MO_beta_133, OrbitalName=HOMO-11beta, OrbitalEnergy=-7.386, Occupation=1, Symmetry=b2g
CubeName=FePc_MO_beta_134, OrbitalName=HOMO-10beta, OrbitalEnergy=-7.156, Occupation=1, Symmetry=a2u
CubeName=FePc_MO_beta_135, OrbitalName=HOMO-9beta, OrbitalEnergy=-7.000, Occupation=1, Symmetry=b1u
CubeName=FePc_MO_beta_136, OrbitalName=HOMO-8beta, OrbitalEnergy=-6.988, Occupation=1, Symmetry=eg
CubeName=FePc_MO_beta_137, OrbitalName=HOMO-7beta, OrbitalEnergy=-6.988, Occupation=1, Symmetry=eg
CubeName=FePc_MO_beta_138, OrbitalName=HOMO-6beta, OrbitalEnergy=-6.944, Occupation=1, Symmetry=eg
CubeName=FePc_MO_beta_139, OrbitalName=HOMO-5beta, OrbitalEnergy=-6.944, Occupation=1, Symmetry=eg
CubeName=FePc_MO_beta_140, OrbitalName=HOMO-4beta, OrbitalEnergy=-6.806, Occupation=1, Symmetry=a2u
CubeName=FePc_MO_beta_141, OrbitalName=HOMO-3beta, OrbitalEnergy=-6.776, Occupation=1, Symmetry=b2u
CubeName=FePc_MO_beta_142, OrbitalName=HOMO-2beta, OrbitalEnergy=-5.746, Occupation=1, Symmetry=b2g
CubeName=FePc_MO_beta_143, OrbitalName=HOMO-1beta, OrbitalEnergy=-5.433, Occupation=1, Symmetry=a1g
CubeName=FePc_MO_beta_144, OrbitalName=HOMObeta, OrbitalEnergy=-4.899, Occupation=1, Symmetry=a1u
CubeName=FePc_MO_beta_145, OrbitalName=LUMObeta, OrbitalEnergy=-2.938, Occupation=0, Symmetry=eg
CubeName=FePc_MO_beta_146, OrbitalName=LUMO+1beta, OrbitalEnergy=-2.938, Occupation=0, Symmetry=eg
CubeName=FePc_MO_beta_147, OrbitalName=LUMO+2beta, OrbitalEnergy=-1.059, Occupation=0, Symmetry=b1u
CubeName=FePc_MO_beta_148, OrbitalName=LUMO+3beta, OrbitalEnergy=-0.902, Occupation=0, Symmetry=b2u
moleculeID=35
ShortName=CoPc, FullName=Co-phthalocyanine, Formula=CoC32H16N8, Orientation=xy, Charge=0, MagneticMoment=1, IP=4.92, EA=2.67, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/CoPc/charge0mult2/
CubeName=CoPc_MO_alpha_135, OrbitalName=HOMO-11alpha, OrbitalEnergy=-7.613, Occupation=1, Symmetry=eu
CubeName=CoPc_MO_alpha_136, OrbitalName=HOMO-10alpha, OrbitalEnergy=-7.499, Occupation=1, Symmetry=a1u
CubeName=CoPc_MO_alpha_137, OrbitalName=HOMO-9alpha, OrbitalEnergy=-7.234, Occupation=1, Symmetry=a2u
CubeName=CoPc_MO_alpha_138, OrbitalName=HOMO-8alpha, OrbitalEnergy=-6.968, Occupation=1, Symmetry=b1u
CubeName=CoPc_MO_alpha_139, OrbitalName=HOMO-7alpha, OrbitalEnergy=-6.937, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_140, OrbitalName=HOMO-6alpha, OrbitalEnergy=-6.937, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_141, OrbitalName=HOMO-5alpha, OrbitalEnergy=-6.901, Occupation=1, Symmetry=b2g
CubeName=CoPc_MO_alpha_142, OrbitalName=HOMO-4alpha, OrbitalEnergy=-6.794, Occupation=1, Symmetry=a2u
CubeName=CoPc_MO_alpha_143, OrbitalName=HOMO-3alpha, OrbitalEnergy=-6.779, Occupation=1, Symmetry=b2u
CubeName=CoPc_MO_alpha_144, OrbitalName=HOMO-2alpha, OrbitalEnergy=-6.289, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_145, OrbitalName=HOMO-1alpha, OrbitalEnergy=-6.289, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_146, OrbitalName=HOMOalpha, OrbitalEnergy=-4.920, Occupation=1, Symmetry=a1u
CubeName=CoPc_MO_alpha_147, OrbitalName=LUMOalpha, OrbitalEnergy=-2.674, Occupation=0, Symmetry=eg
CubeName=CoPc_MO_alpha_148, OrbitalName=LUMO+1alpha, OrbitalEnergy=-2.674, Occupation=0, Symmetry=eg
CubeName=CoPc_MO_alpha_149, OrbitalName=LUMO+2alpha, OrbitalEnergy=-1.013, Occupation=0, Symmetry=b1u
CubeName=CoPc_MO_alpha_150, OrbitalName=LUMO+3alpha, OrbitalEnergy=-0.910, Occupation=0, Symmetry=b2u
CubeName=CoPc_MO_beta_134, OrbitalName=HOMO-11beta, OrbitalEnergy=-7.409, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_beta_135, OrbitalName=HOMO-10beta, OrbitalEnergy=-7.409, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_beta_136, OrbitalName=HOMO-9beta, OrbitalEnergy=-7.219, Occupation=1, Symmetry=a2u
CubeName=CoPc_MO_beta_137, OrbitalName=HOMO-8beta, OrbitalEnergy=-6.970, Occupation=1, Symmetry=b1u
CubeName=CoPc_MO_beta_138, OrbitalName=HOMO-7beta, OrbitalEnergy=-6.939, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_beta_139, OrbitalName=HOMO-6beta, OrbitalEnergy=-6.939, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_beta_140, OrbitalName=HOMO-5beta, OrbitalEnergy=-6.796, Occupation=1, Symmetry=a2u
CubeName=CoPc_MO_beta_141, OrbitalName=HOMO-4beta, OrbitalEnergy=-6.783, Occupation=1, Symmetry=b2u
CubeName=CoPc_MO_beta_142, OrbitalName=HOMO-3beta, OrbitalEnergy=-6.601, Occupation=1, Symmetry=b2g
CubeName=CoPc_MO_beta_143, OrbitalName=HOMO-2beta, OrbitalEnergy=-6.002, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_beta_144, OrbitalName=HOMO-1beta, OrbitalEnergy=-6.002, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_beta_145, OrbitalName=HOMObeta, OrbitalEnergy=-4.936, Occupation=1, Symmetry=a1u
CubeName=CoPc_MO_beta_146, OrbitalName=LUMObeta, OrbitalEnergy=-2.657, Occupation=0, Symmetry=eg
CubeName=CoPc_MO_beta_147, OrbitalName=LUMO+1beta, OrbitalEnergy=-2.657, Occupation=0, Symmetry=eg
CubeName=CoPc_MO_beta_148, OrbitalName=LUMO+2beta, OrbitalEnergy=-1.974, Occupation=0, Symmetry=a1g
CubeName=CoPc_MO_beta_149, OrbitalName=LUMO+3beta, OrbitalEnergy=-1.017, Occupation=0, Symmetry=b1u
moleculeID=36
ShortName=NiPc, FullName=Ni-phthalocyanine, Formula=NiC32H16N8, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.94, EA=2.70, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/NiPc/charge0mult1/
CubeName=NiPc_MO_135, OrbitalName=HOMO-11, OrbitalEnergy=-7.528, Occupation=2, Symmetry=a1u
CubeName=NiPc_MO_136, OrbitalName=HOMO-10, OrbitalEnergy=-7.274, Occupation=2, Symmetry=a2u
CubeName=NiPc_MO_137, OrbitalName=HOMO-9, OrbitalEnergy=-7.096, Occupation=2, Symmetry=b2g
CubeName=NiPc_MO_138, OrbitalName=HOMO-8, OrbitalEnergy=-6.995, Occupation=2, Symmetry=b1u
CubeName=NiPc_MO_139, OrbitalName=HOMO-7, OrbitalEnergy=-6.965, Occupation=2, Symmetry=eg
CubeName=NiPc_MO_140, OrbitalName=HOMO-6, OrbitalEnergy=-6.965, Occupation=2, Symmetry=eg
CubeName=NiPc_MO_141, OrbitalName=HOMO-5, OrbitalEnergy=-6.823, Occupation=2, Symmetry=a2u
CubeName=NiPc_MO_142, OrbitalName=HOMO-4, OrbitalEnergy=-6.813, Occupation=2, Symmetry=b2u
CubeName=NiPc_MO_143, OrbitalName=HOMO-3, OrbitalEnergy=-6.633, Occupation=2, Symmetry=a1g
CubeName=NiPc_MO_144, OrbitalName=HOMO-2, OrbitalEnergy=-6.285, Occupation=2, Symmetry=eg
CubeName=NiPc_MO_145, OrbitalName=HOMO-1, OrbitalEnergy=-6.285, Occupation=2, Symmetry=eg
CubeName=NiPc_MO_146, OrbitalName=HOMO, OrbitalEnergy=-4.944, Occupation=2, Symmetry=a1u
CubeName=NiPc_MO_147, OrbitalName=LUMO, OrbitalEnergy=-2.700, Occupation=0, Symmetry=eg
CubeName=NiPc_MO_148, OrbitalName=LUMO+1, OrbitalEnergy=-2.700, Occupation=0, Symmetry=eg
CubeName=NiPc_MO_149, OrbitalName=LUMO+2, OrbitalEnergy=-1.449, Occupation=0, Symmetry=b1g
CubeName=NiPc_MO_150, OrbitalName=LUMO+3, OrbitalEnergy=-1.024, Occupation=0, Symmetry=b1u
moleculeID=37
ShortName=CuPc, FullName=Cu-phthalocyanine, Formula=CuC32H16N8, Orientation=xy, Charge=0, MagneticMoment=1, IP=4.93, EA=2.74, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/CuPc/charge0mult2/
CubeName=CuPc_MO_alpha_136, OrbitalName=HOMO-11alpha, OrbitalEnergy=-7.514, Occupation=1, Symmetry=a1u
CubeName=CuPc_MO_alpha_137, OrbitalName=HOMO-10alpha, OrbitalEnergy=-7.165, Occupation=1, Symmetry=a2u
CubeName=CuPc_MO_alpha_138, OrbitalName=HOMO-9alpha, OrbitalEnergy=-7.100, Occupation=1, Symmetry=b2g
CubeName=CuPc_MO_alpha_139, OrbitalName=HOMO-8alpha, OrbitalEnergy=-6.985, Occupation=1, Symmetry=b1u
CubeName=CuPc_MO_alpha_140, OrbitalName=HOMO-7alpha, OrbitalEnergy=-6.955, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_alpha_141, OrbitalName=HOMO-6alpha, OrbitalEnergy=-6.955, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_alpha_142, OrbitalName=HOMO-5alpha, OrbitalEnergy=-6.798, Occupation=1, Symmetry=a2u
CubeName=CuPc_MO_alpha_143, OrbitalName=HOMO-4alpha, OrbitalEnergy=-6.772, Occupation=1, Symmetry=b2u
CubeName=CuPc_MO_alpha_144, OrbitalName=HOMO-3alpha, OrbitalEnergy=-6.725, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_alpha_145, OrbitalName=HOMO-2alpha, OrbitalEnergy=-6.725, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_alpha_146, OrbitalName=HOMO-1alpha, OrbitalEnergy=-6.119, Occupation=1, Symmetry=b1g
CubeName=CuPc_MO_alpha_147, OrbitalName=HOMOalpha, OrbitalEnergy=-4.931, Occupation=1, Symmetry=a1u
CubeName=CuPc_MO_alpha_148, OrbitalName=LUMOalpha, OrbitalEnergy=-2.742, Occupation=0, Symmetry=eg
CubeName=CuPc_MO_alpha_149, OrbitalName=LUMO+1alpha, OrbitalEnergy=-2.742, Occupation=0, Symmetry=eg
CubeName=CuPc_MO_alpha_150, OrbitalName=LUMO+2alpha, OrbitalEnergy=-1.047, Occupation=0, Symmetry=b1u
CubeName=CuPc_MO_alpha_151, OrbitalName=LUMO+3alpha, OrbitalEnergy=-0.884, Occupation=0, Symmetry=b2u
CubeName=CuPc_MO_beta_135, OrbitalName=HOMO-11beta, OrbitalEnergy=-7.573, Occupation=1, Symmetry=eu
CubeName=CuPc_MO_beta_136, OrbitalName=HOMO-10beta, OrbitalEnergy=-7.517, Occupation=1, Symmetry=a1u
CubeName=CuPc_MO_beta_137, OrbitalName=HOMO-9beta, OrbitalEnergy=-7.105, Occupation=1, Symmetry=a2u
CubeName=CuPc_MO_beta_138, OrbitalName=HOMO-8beta, OrbitalEnergy=-7.074, Occupation=1, Symmetry=b2g
CubeName=CuPc_MO_beta_139, OrbitalName=HOMO-7beta, OrbitalEnergy=-6.987, Occupation=1, Symmetry=b1u
CubeName=CuPc_MO_beta_140, OrbitalName=HOMO-6beta, OrbitalEnergy=-6.955, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_beta_141, OrbitalName=HOMO-5beta, OrbitalEnergy=-6.955, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_beta_142, OrbitalName=HOMO-4beta, OrbitalEnergy=-6.792, Occupation=1, Symmetry=a2u
CubeName=CuPc_MO_beta_143, OrbitalName=HOMO-3beta, OrbitalEnergy=-6.743, Occupation=1, Symmetry=b2u
CubeName=CuPc_MO_beta_144, OrbitalName=HOMO-2beta, OrbitalEnergy=-6.650, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_beta_145, OrbitalName=HOMO-1beta, OrbitalEnergy=-6.650, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_beta_146, OrbitalName=HOMObeta, OrbitalEnergy=-4.945, Occupation=1, Symmetry=a1u
CubeName=CuPc_MO_beta_147, OrbitalName=LUMObeta, OrbitalEnergy=-2.722, Occupation=0, Symmetry=eg
CubeName=CuPc_MO_beta_148, OrbitalName=LUMO+1beta, OrbitalEnergy=-2.722, Occupation=0, Symmetry=eg
CubeName=CuPc_MO_beta_149, OrbitalName=LUMO+2beta, OrbitalEnergy=-1.825, Occupation=0, Symmetry=b1g
CubeName=CuPc_MO_beta_150, OrbitalName=LUMO+3beta, OrbitalEnergy=-1.047, Occupation=0, Symmetry=b1u
moleculeID=38
ShortName=H2porphin, FullName=H2-porphine, Formula=C20H14N4, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.15, EA=2.24, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/H2porphin/charge0mult1/
CubeName=H2porphin_MO_70, OrbitalName=HOMO-11, OrbitalEnergy=-9.844, Occupation=2, Symmetry=b2u
CubeName=H2porphin_MO_71, OrbitalName=HOMO-10, OrbitalEnergy=-8.759, Occupation=2, Symmetry=au
CubeName=H2porphin_MO_72, OrbitalName=HOMO-9, OrbitalEnergy=-7.711, Occupation=2, Symmetry=b2g
CubeName=H2porphin_MO_73, OrbitalName=HOMO-8, OrbitalEnergy=-7.479, Occupation=2, Symmetry=b3g
CubeName=H2porphin_MO_74, OrbitalName=HOMO-7, OrbitalEnergy=-7.204, Occupation=2, Symmetry=b3u
CubeName=H2porphin_MO_75, OrbitalName=HOMO-6, OrbitalEnergy=-7.203, Occupation=2, Symmetry=b1u
CubeName=H2porphin_MO_76, OrbitalName=HOMO-5, OrbitalEnergy=-7.203, Occupation=2, Symmetry=ag
CubeName=H2porphin_MO_77, OrbitalName=HOMO-4, OrbitalEnergy=-7.149, Occupation=2, Symmetry=b3g
CubeName=H2porphin_MO_78, OrbitalName=HOMO-3, OrbitalEnergy=-6.479, Occupation=2, Symmetry=b1u
CubeName=H2porphin_MO_79, OrbitalName=HOMO-2, OrbitalEnergy=-6.346, Occupation=2, Symmetry=b2g
CubeName=H2porphin_MO_80, OrbitalName=HOMO-1, OrbitalEnergy=-5.295, Occupation=2, Symmetry=au
CubeName=H2porphin_MO_81, OrbitalName=HOMO, OrbitalEnergy=-5.149, Occupation=2, Symmetry=b1u
CubeName=H2porphin_MO_82, OrbitalName=LUMO, OrbitalEnergy=-2.235, Occupation=0, Symmetry=b2g
CubeName=H2porphin_MO_83, OrbitalName=LUMO+1, OrbitalEnergy=-2.219, Occupation=0, Symmetry=b3g
CubeName=H2porphin_MO_84, OrbitalName=LUMO+2, OrbitalEnergy=-0.611, Occupation=0, Symmetry=au
CubeName=H2porphin_MO_85, OrbitalName=LUMO+3, OrbitalEnergy=1.300, Occupation=0, Symmetry=b1u
moleculeID=39
ShortName=H2TPP, FullName=H2-tetraphenyl-porph, Formula=C44H30N4, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.92, EA=2.19, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/H2TPP/charge0mult1/
CubeName=H2TPP_MO_150, OrbitalName=HOMO-11, OrbitalEnergy=-6.851, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_151, OrbitalName=HOMO-10, OrbitalEnergy=-6.835, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_152, OrbitalName=HOMO-9, OrbitalEnergy=-6.830, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_153, OrbitalName=HOMO-8, OrbitalEnergy=-6.806, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_154, OrbitalName=HOMO-7, OrbitalEnergy=-6.795, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_155, OrbitalName=HOMO-6, OrbitalEnergy=-6.750, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_156, OrbitalName=HOMO-5, OrbitalEnergy=-6.681, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_157, OrbitalName=HOMO-4, OrbitalEnergy=-6.618, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_158, OrbitalName=HOMO-3, OrbitalEnergy=-6.298, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_159, OrbitalName=HOMO-2, OrbitalEnergy=-6.194, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_160, OrbitalName=HOMO-1, OrbitalEnergy=-5.203, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_161, OrbitalName=HOMO, OrbitalEnergy=-4.924, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_162, OrbitalName=LUMO, OrbitalEnergy=-2.192, Occupation=0, Symmetry=b3
CubeName=H2TPP_MO_163, OrbitalName=LUMO+1, OrbitalEnergy=-2.183, Occupation=0, Symmetry=b2
CubeName=H2TPP_MO_164, OrbitalName=LUMO+2, OrbitalEnergy=-0.605, Occupation=0, Symmetry=a1
CubeName=H2TPP_MO_165, OrbitalName=LUMO+3, OrbitalEnergy=-0.109, Occupation=0, Symmetry=a1
moleculeID=40
ShortName=MgTPP, FullName=Mg-tetraphenyl-porph, Formula=MgC44H28N4, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.92, EA=2.14, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/MgTPP/charge0mult1/
CubeName=MgTPP_MO_155, OrbitalName=HOMO-11, OrbitalEnergy=-6.817, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_156, OrbitalName=HOMO-10, OrbitalEnergy=-6.816, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_157, OrbitalName=HOMO-9, OrbitalEnergy=-6.816, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_158, OrbitalName=HOMO-8, OrbitalEnergy=-6.737, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_159, OrbitalName=HOMO-7, OrbitalEnergy=-6.713, Occupation=2, Symmetry=b1
CubeName=MgTPP_MO_160, OrbitalName=HOMO-6, OrbitalEnergy=-6.643, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_161, OrbitalName=HOMO-5, OrbitalEnergy=-6.643, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_162, OrbitalName=HOMO-4, OrbitalEnergy=-6.459, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_163, OrbitalName=HOMO-3, OrbitalEnergy=-6.459, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_164, OrbitalName=HOMO-2, OrbitalEnergy=-6.385, Occupation=2, Symmetry=b2
CubeName=MgTPP_MO_165, OrbitalName=HOMO-1, OrbitalEnergy=-5.132, Occupation=2, Symmetry=a1
CubeName=MgTPP_MO_166, OrbitalName=HOMO, OrbitalEnergy=-4.924, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_167, OrbitalName=LUMO, OrbitalEnergy=-2.136, Occupation=0, Symmetry=e
CubeName=MgTPP_MO_168, OrbitalName=LUMO+1, OrbitalEnergy=-2.136, Occupation=0, Symmetry=e
CubeName=MgTPP_MO_169, OrbitalName=LUMO+2, OrbitalEnergy=-0.573, Occupation=0, Symmetry=b1
CubeName=MgTPP_MO_170, OrbitalName=LUMO+3, OrbitalEnergy=-0.073, Occupation=0, Symmetry=b1
moleculeID=41
ShortName=TCNQ, FullName=tetracyanoquinodimet, Formula=C12H4N4, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.33, EA=4.82, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/TCNQ/charge0mult1/
CubeName=TCNQ_MO_41, OrbitalName=HOMO-11, OrbitalEnergy=-11.006, Occupation=2, Symmetry=ag
CubeName=TCNQ_MO_42, OrbitalName=HOMO-10, OrbitalEnergy=-10.856, Occupation=2, Symmetry=b3u
CubeName=TCNQ_MO_43, OrbitalName=HOMO-9, OrbitalEnergy=-10.811, Occupation=2, Symmetry=b1g
CubeName=TCNQ_MO_44, OrbitalName=HOMO-8, OrbitalEnergy=-10.434, Occupation=2, Symmetry=ag
CubeName=TCNQ_MO_45, OrbitalName=HOMO-7, OrbitalEnergy=-10.311, Occupation=2, Symmetry=b2u
CubeName=TCNQ_MO_46, OrbitalName=HOMO-6, OrbitalEnergy=-10.291, Occupation=2, Symmetry=b2g
CubeName=TCNQ_MO_47, OrbitalName=HOMO-5, OrbitalEnergy=-10.284, Occupation=2, Symmetry=au
CubeName=TCNQ_MO_48, OrbitalName=HOMO-4, OrbitalEnergy=-10.001, Occupation=2, Symmetry=b3u
CubeName=TCNQ_MO_49, OrbitalName=HOMO-3, OrbitalEnergy=-9.986, Occupation=2, Symmetry=b1g
CubeName=TCNQ_MO_50, OrbitalName=HOMO-2, OrbitalEnergy=-9.357, Occupation=2, Symmetry=b3g
CubeName=TCNQ_MO_51, OrbitalName=HOMO-1, OrbitalEnergy=-8.942, Occupation=2, Symmetry=b2g
CubeName=TCNQ_MO_52, OrbitalName=HOMO, OrbitalEnergy=-7.329, Occupation=2, Symmetry=b1u
CubeName=TCNQ_MO_53, OrbitalName=LUMO, OrbitalEnergy=-4.819, Occupation=0, Symmetry=b3g
CubeName=TCNQ_MO_54, OrbitalName=LUMO+1, OrbitalEnergy=-1.744, Occupation=0, Symmetry=b1u
CubeName=TCNQ_MO_55, OrbitalName=LUMO+2, OrbitalEnergy=-1.709, Occupation=0, Symmetry=au
CubeName=TCNQ_MO_56, OrbitalName=LUMO+3, OrbitalEnergy=-0.981, Occupation=0, Symmetry=ag
moleculeID=42
ShortName=phenazine, FullName=phenazine, Formula=C12H8N2, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.08, EA=2.42, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/phenazine/charge0mult1/
CubeName=phenazine_MO_36, OrbitalName=HOMO-11, OrbitalEnergy=-10.698, Occupation=2, Symmetry=b3u
CubeName=phenazine_MO_37, OrbitalName=HOMO-10, OrbitalEnergy=-10.238, Occupation=2, Symmetry=ag
CubeName=phenazine_MO_38, OrbitalName=HOMO-9, OrbitalEnergy=-10.104, Occupation=2, Symmetry=b3g
CubeName=phenazine_MO_39, OrbitalName=HOMO-8, OrbitalEnergy=-9.752, Occupation=2, Symmetry=b1g
CubeName=phenazine_MO_40, OrbitalName=HOMO-7, OrbitalEnergy=-9.749, Occupation=2, Symmetry=b2u
CubeName=phenazine_MO_41, OrbitalName=HOMO-6, OrbitalEnergy=-9.440, Occupation=2, Symmetry=b2g
CubeName=phenazine_MO_42, OrbitalName=HOMO-5, OrbitalEnergy=-8.783, Occupation=2, Symmetry=b1u
CubeName=phenazine_MO_43, OrbitalName=HOMO-4, OrbitalEnergy=-8.280, Occupation=2, Symmetry=b3u
CubeName=phenazine_MO_44, OrbitalName=HOMO-3, OrbitalEnergy=-7.227, Occupation=2, Symmetry=au
CubeName=phenazine_MO_45, OrbitalName=HOMO-2, OrbitalEnergy=-6.845, Occupation=2, Symmetry=b3g
CubeName=phenazine_MO_46, OrbitalName=HOMO-1, OrbitalEnergy=-6.645, Occupation=2, Symmetry=ag
CubeName=phenazine_MO_47, OrbitalName=HOMO, OrbitalEnergy=-6.076, Occupation=2, Symmetry=b2g
CubeName=phenazine_MO_48, OrbitalName=LUMO, OrbitalEnergy=-2.419, Occupation=0, Symmetry=b1u
CubeName=phenazine_MO_49, OrbitalName=LUMO+1, OrbitalEnergy=-0.660, Occupation=0, Symmetry=au
CubeName=phenazine_MO_50, OrbitalName=LUMO+2, OrbitalEnergy=-0.034, Occupation=0, Symmetry=b3g
CubeName=phenazine_MO_51, OrbitalName=LUMO+3, OrbitalEnergy=0.556, Occupation=0, Symmetry=b1u
moleculeID=43
ShortName=1P, FullName=benzene, Formula=C6H6, Orientation=xy, Charge=0, MagneticMoment=0, IP=5.94, EA=0.69, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/1P/charge0mult1/
CubeName=1P_MO_10, OrbitalName=HOMO-11, OrbitalEnergy=-14.570, Occupation=2, Symmetry=e2g
CubeName=1P_MO_11, OrbitalName=HOMO-10, OrbitalEnergy=-14.570, Occupation=2, Symmetry=e2g
CubeName=1P_MO_12, OrbitalName=HOMO-9, OrbitalEnergy=-12.648, Occupation=2, Symmetry=a1g
CubeName=1P_MO_13, OrbitalName=HOMO-8, OrbitalEnergy=-11.030, Occupation=2, Symmetry=b1u
CubeName=1P_MO_14, OrbitalName=HOMO-7, OrbitalEnergy=-10.522, Occupation=2, Symmetry=b2u
CubeName=1P_MO_15, OrbitalName=HOMO-6, OrbitalEnergy=-9.980, Occupation=2, Symmetry=e1u
CubeName=1P_MO_16, OrbitalName=HOMO-5, OrbitalEnergy=-9.980, Occupation=2, Symmetry=e1u
CubeName=1P_MO_17, OrbitalName=HOMO-4, OrbitalEnergy=-8.683, Occupation=2, Symmetry=a2u
CubeName=1P_MO_18, OrbitalName=HOMO-3, OrbitalEnergy=-7.975, Occupation=2, Symmetry=e2g
CubeName=1P_MO_19, OrbitalName=HOMO-2, OrbitalEnergy=-7.975, Occupation=2, Symmetry=e2g
CubeName=1P_MO_20, OrbitalName=HOMO-1, OrbitalEnergy=-5.945, Occupation=2, Symmetry=e1g
CubeName=1P_MO_21, OrbitalName=HOMO, OrbitalEnergy=-5.945, Occupation=2, Symmetry=e1g
CubeName=1P_MO_22, OrbitalName=LUMO, OrbitalEnergy=-0.690, Occupation=0, Symmetry=e2u
CubeName=1P_MO_23, OrbitalName=LUMO+1, OrbitalEnergy=-0.690, Occupation=0, Symmetry=e2u
CubeName=1P_MO_24, OrbitalName=LUMO+2, OrbitalEnergy=1.791, Occupation=0, Symmetry=a1g
CubeName=1P_MO_25, OrbitalName=LUMO+3, OrbitalEnergy=3.252, Occupation=0, Symmetry=e1u
moleculeID=44
ShortName=2P, FullName=biphenyl, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.27, EA=1.60, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/2P/charge0mult1/
CubeName=2P_MO_30, OrbitalName=HOMO-11, OrbitalEnergy=-10.086, Occupation=2, Symmetry=ag
CubeName=2P_MO_31, OrbitalName=HOMO-10, OrbitalEnergy=-9.724, Occupation=2, Symmetry=b1g
CubeName=2P_MO_32, OrbitalName=HOMO-9, OrbitalEnergy=-9.245, Occupation=2, Symmetry=b1u
CubeName=2P_MO_33, OrbitalName=HOMO-8, OrbitalEnergy=-8.513, Occupation=2, Symmetry=b3g
CubeName=2P_MO_34, OrbitalName=HOMO-7, OrbitalEnergy=-8.500, Occupation=2, Symmetry=b2u
CubeName=2P_MO_35, OrbitalName=HOMO-6, OrbitalEnergy=-8.345, Occupation=2, Symmetry=b3u
CubeName=2P_MO_36, OrbitalName=HOMO-5, OrbitalEnergy=-7.939, Occupation=2, Symmetry=ag
CubeName=2P_MO_37, OrbitalName=HOMO-4, OrbitalEnergy=-7.609, Occupation=2, Symmetry=b1g
CubeName=2P_MO_38, OrbitalName=HOMO-3, OrbitalEnergy=-6.802, Occupation=2, Symmetry=b1u
CubeName=2P_MO_39, OrbitalName=HOMO-2, OrbitalEnergy=-6.079, Occupation=2, Symmetry=b2g
CubeName=2P_MO_40, OrbitalName=HOMO-1, OrbitalEnergy=-5.936, Occupation=2, Symmetry=au
CubeName=2P_MO_41, OrbitalName=HOMO, OrbitalEnergy=-5.268, Occupation=2, Symmetry=b3g
CubeName=2P_MO_42, OrbitalName=LUMO, OrbitalEnergy=-1.598, Occupation=0, Symmetry=b1u
CubeName=2P_MO_43, OrbitalName=LUMO+1, OrbitalEnergy=-0.961, Occupation=0, Symmetry=b2g
CubeName=2P_MO_44, OrbitalName=LUMO+2, OrbitalEnergy=-0.492, Occupation=0, Symmetry=au
CubeName=2P_MO_45, OrbitalName=LUMO+3, OrbitalEnergy=0.238, Occupation=0, Symmetry=b3g
moleculeID=45
ShortName=3P, FullName=terphenyl, Formula=C18H14, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.00, EA=1.96, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/3P/charge0mult1/
CubeName=3P_MO_50, OrbitalName=HOMO-11, OrbitalEnergy=-8.512, Occupation=2, Symmetry=b1g
CubeName=3P_MO_51, OrbitalName=HOMO-10, OrbitalEnergy=-8.442, Occupation=2, Symmetry=b1u
CubeName=3P_MO_52, OrbitalName=HOMO-9, OrbitalEnergy=-8.163, Occupation=2, Symmetry=b2u
CubeName=3P_MO_53, OrbitalName=HOMO-8, OrbitalEnergy=-7.973, Occupation=2, Symmetry=b3u
CubeName=3P_MO_54, OrbitalName=HOMO-7, OrbitalEnergy=-7.962, Occupation=2, Symmetry=ag
CubeName=3P_MO_55, OrbitalName=HOMO-6, OrbitalEnergy=-7.478, Occupation=2, Symmetry=b1g
CubeName=3P_MO_56, OrbitalName=HOMO-5, OrbitalEnergy=-7.148, Occupation=2, Symmetry=b3g
CubeName=3P_MO_57, OrbitalName=HOMO-4, OrbitalEnergy=-6.144, Occupation=2, Symmetry=b2g
CubeName=3P_MO_58, OrbitalName=HOMO-3, OrbitalEnergy=-6.074, Occupation=2, Symmetry=b1u
CubeName=3P_MO_59, OrbitalName=HOMO-2, OrbitalEnergy=-6.036, Occupation=2, Symmetry=au
CubeName=3P_MO_60, OrbitalName=HOMO-1, OrbitalEnergy=-5.944, Occupation=2, Symmetry=b2g
CubeName=3P_MO_61, OrbitalName=HOMO, OrbitalEnergy=-5.001, Occupation=2, Symmetry=b3g
CubeName=3P_MO_62, OrbitalName=LUMO, OrbitalEnergy=-1.958, Occupation=0, Symmetry=b1u
CubeName=3P_MO_63, OrbitalName=LUMO+1, OrbitalEnergy=-1.079, Occupation=0, Symmetry=au
CubeName=3P_MO_64, OrbitalName=LUMO+2, OrbitalEnergy=-0.749, Occupation=0, Symmetry=b2g
CubeName=3P_MO_65, OrbitalName=LUMO+3, OrbitalEnergy=-0.730, Occupation=0, Symmetry=b3g
moleculeID=46
ShortName=4P, FullName=quaterphenyl, Formula=C24H18, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.87, EA=2.15, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/4P/charge0mult1/
CubeName=4P_MO_70, OrbitalName=HOMO-11, OrbitalEnergy=-8.064, Occupation=2, Symmetry=b2u
CubeName=4P_MO_71, OrbitalName=HOMO-10, OrbitalEnergy=-7.983, Occupation=2, Symmetry=ag
CubeName=4P_MO_72, OrbitalName=HOMO-9, OrbitalEnergy=-7.757, Occupation=2, Symmetry=b3u
CubeName=4P_MO_73, OrbitalName=HOMO-8, OrbitalEnergy=-7.423, Occupation=2, Symmetry=b1g
CubeName=4P_MO_74, OrbitalName=HOMO-7, OrbitalEnergy=-7.331, Occupation=2, Symmetry=b1u
CubeName=4P_MO_75, OrbitalName=HOMO-6, OrbitalEnergy=-6.538, Occupation=2, Symmetry=b3g
CubeName=4P_MO_76, OrbitalName=HOMO-5, OrbitalEnergy=-6.181, Occupation=2, Symmetry=b2g
CubeName=4P_MO_77, OrbitalName=HOMO-4, OrbitalEnergy=-6.102, Occupation=2, Symmetry=au
CubeName=4P_MO_78, OrbitalName=HOMO-3, OrbitalEnergy=-6.011, Occupation=2, Symmetry=b2g
CubeName=4P_MO_79, OrbitalName=HOMO-2, OrbitalEnergy=-5.952, Occupation=2, Symmetry=au
CubeName=4P_MO_80, OrbitalName=HOMO-1, OrbitalEnergy=-5.654, Occupation=2, Symmetry=b1u
CubeName=4P_MO_81, OrbitalName=HOMO, OrbitalEnergy=-4.867, Occupation=2, Symmetry=b3g
CubeName=4P_MO_82, OrbitalName=LUMO, OrbitalEnergy=-2.149, Occupation=0, Symmetry=b1u
CubeName=4P_MO_83, OrbitalName=LUMO+1, OrbitalEnergy=-1.257, Occupation=0, Symmetry=b3g
CubeName=4P_MO_84, OrbitalName=LUMO+2, OrbitalEnergy=-1.141, Occupation=0, Symmetry=b2g
CubeName=4P_MO_85, OrbitalName=LUMO+3, OrbitalEnergy=-0.906, Occupation=0, Symmetry=au
moleculeID=47
ShortName=5P, FullName=quinquephenyl, Formula=C30H22, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.79, EA=2.26, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/5P/charge0mult1/
CubeName=5P_MO_90, OrbitalName=HOMO-11, OrbitalEnergy=-7.631, Occupation=2, Symmetry=b3u
CubeName=5P_MO_91, OrbitalName=HOMO-10, OrbitalEnergy=-7.444, Occupation=2, Symmetry=b3g
CubeName=5P_MO_92, OrbitalName=HOMO-9, OrbitalEnergy=-7.396, Occupation=2, Symmetry=b1g
CubeName=5P_MO_93, OrbitalName=HOMO-8, OrbitalEnergy=-6.825, Occupation=2, Symmetry=b1u
CubeName=5P_MO_94, OrbitalName=HOMO-7, OrbitalEnergy=-6.204, Occupation=2, Symmetry=b2g
CubeName=5P_MO_95, OrbitalName=HOMO-6, OrbitalEnergy=-6.143, Occupation=2, Symmetry=au
CubeName=5P_MO_96, OrbitalName=HOMO-5, OrbitalEnergy=-6.115, Occupation=2, Symmetry=b3g
CubeName=5P_MO_97, OrbitalName=HOMO-4, OrbitalEnergy=-6.071, Occupation=2, Symmetry=b2g
CubeName=5P_MO_98, OrbitalName=HOMO-3, OrbitalEnergy=-5.998, Occupation=2, Symmetry=au
CubeName=5P_MO_99, OrbitalName=HOMO-2, OrbitalEnergy=-5.959, Occupation=2, Symmetry=b2g
CubeName=5P_MO_100, OrbitalName=HOMO-1, OrbitalEnergy=-5.392, Occupation=2, Symmetry=b1u
CubeName=5P_MO_101, OrbitalName=HOMO, OrbitalEnergy=-4.789, Occupation=2, Symmetry=b3g
CubeName=5P_MO_102, OrbitalName=LUMO, OrbitalEnergy=-2.263, Occupation=0, Symmetry=b1u
CubeName=5P_MO_103, OrbitalName=LUMO+1, OrbitalEnergy=-1.581, Occupation=0, Symmetry=b3g
CubeName=5P_MO_104, OrbitalName=LUMO+2, OrbitalEnergy=-1.180, Occupation=0, Symmetry=au
CubeName=5P_MO_105, OrbitalName=LUMO+3, OrbitalEnergy=-1.004, Occupation=0, Symmetry=b2g
moleculeID=48
ShortName=6P, FullName=sexiphenyl, Formula=C36H26, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.74, EA=2.34, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/6P/charge0mult1/
CubeName=6P_MO_110, OrbitalName=HOMO-11, OrbitalEnergy=-7.381, Occupation=2, Symmetry=b1g
CubeName=6P_MO_111, OrbitalName=HOMO-10, OrbitalEnergy=-7.017, Occupation=2, Symmetry=b3g
CubeName=6P_MO_112, OrbitalName=HOMO-9, OrbitalEnergy=-6.434, Occupation=2, Symmetry=b1u
CubeName=6P_MO_113, OrbitalName=HOMO-8, OrbitalEnergy=-6.220, Occupation=2, Symmetry=b2g
CubeName=6P_MO_114, OrbitalName=HOMO-7, OrbitalEnergy=-6.172, Occupation=2, Symmetry=au
CubeName=6P_MO_115, OrbitalName=HOMO-6, OrbitalEnergy=-6.113, Occupation=2, Symmetry=b2g
CubeName=6P_MO_116, OrbitalName=HOMO-5, OrbitalEnergy=-6.049, Occupation=2, Symmetry=au
CubeName=6P_MO_117, OrbitalName=HOMO-4, OrbitalEnergy=-5.990, Occupation=2, Symmetry=b2g
CubeName=6P_MO_118, OrbitalName=HOMO-3, OrbitalEnergy=-5.964, Occupation=2, Symmetry=au
CubeName=6P_MO_119, OrbitalName=HOMO-2, OrbitalEnergy=-5.817, Occupation=2, Symmetry=b3g
CubeName=6P_MO_120, OrbitalName=HOMO-1, OrbitalEnergy=-5.216, Occupation=2, Symmetry=b1u
CubeName=6P_MO_121, OrbitalName=HOMO, OrbitalEnergy=-4.740, Occupation=2, Symmetry=b3g
CubeName=6P_MO_122, OrbitalName=LUMO, OrbitalEnergy=-2.338, Occupation=0, Symmetry=b1u
CubeName=6P_MO_123, OrbitalName=LUMO+1, OrbitalEnergy=-1.797, Occupation=0, Symmetry=b3g
CubeName=6P_MO_124, OrbitalName=LUMO+2, OrbitalEnergy=-1.205, Occupation=0, Symmetry=b2g
CubeName=6P_MO_125, OrbitalName=LUMO+3, OrbitalEnergy=-1.115, Occupation=0, Symmetry=b1u
moleculeID=49
ShortName=7P, FullName=septiphenyl, Formula=C42H30, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.71, EA=2.39, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/7P/charge0mult1/
CubeName=7P_MO_130, OrbitalName=HOMO-11, OrbitalEnergy=-6.664, Occupation=2, Symmetry=b3g
CubeName=7P_MO_131, OrbitalName=HOMO-10, OrbitalEnergy=-6.231, Occupation=2, Symmetry=b2g
CubeName=7P_MO_132, OrbitalName=HOMO-9, OrbitalEnergy=-6.192, Occupation=2, Symmetry=au
CubeName=7P_MO_133, OrbitalName=HOMO-8, OrbitalEnergy=-6.143, Occupation=2, Symmetry=b2g
CubeName=7P_MO_134, OrbitalName=HOMO-7, OrbitalEnergy=-6.137, Occupation=2, Symmetry=b1u
CubeName=7P_MO_135, OrbitalName=HOMO-6, OrbitalEnergy=-6.089, Occupation=2, Symmetry=au
CubeName=7P_MO_136, OrbitalName=HOMO-5, OrbitalEnergy=-6.034, Occupation=2, Symmetry=b2g
CubeName=7P_MO_137, OrbitalName=HOMO-4, OrbitalEnergy=-5.986, Occupation=2, Symmetry=au
CubeName=7P_MO_138, OrbitalName=HOMO-3, OrbitalEnergy=-5.969, Occupation=2, Symmetry=b2g
CubeName=7P_MO_139, OrbitalName=HOMO-2, OrbitalEnergy=-5.599, Occupation=2, Symmetry=b3g
CubeName=7P_MO_140, OrbitalName=HOMO-1, OrbitalEnergy=-5.092, Occupation=2, Symmetry=b1u
CubeName=7P_MO_141, OrbitalName=HOMO, OrbitalEnergy=-4.707, Occupation=2, Symmetry=b3g
CubeName=7P_MO_142, OrbitalName=LUMO, OrbitalEnergy=-2.390, Occupation=0, Symmetry=b1u
CubeName=7P_MO_143, OrbitalName=LUMO+1, OrbitalEnergy=-1.949, Occupation=0, Symmetry=b3g
CubeName=7P_MO_144, OrbitalName=LUMO+2, OrbitalEnergy=-1.380, Occupation=0, Symmetry=b1u
CubeName=7P_MO_145, OrbitalName=LUMO+3, OrbitalEnergy=-1.222, Occupation=0, Symmetry=au
moleculeID=50
ShortName=2A, FullName=naphthalene, Formula=C10H8, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.14, EA=1.66, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/2A/charge0mult1/
CubeName=2A_MO_23, OrbitalName=HOMO-11, OrbitalEnergy=-10.503, Occupation=2, Symmetry=ag
CubeName=2A_MO_24, OrbitalName=HOMO-10, OrbitalEnergy=-9.926, Occupation=2, Symmetry=b1g
CubeName=2A_MO_25, OrbitalName=HOMO-9, OrbitalEnergy=-9.838, Occupation=2, Symmetry=b2u
CubeName=2A_MO_26, OrbitalName=HOMO-8, OrbitalEnergy=-9.480, Occupation=2, Symmetry=b3u
CubeName=2A_MO_27, OrbitalName=HOMO-7, OrbitalEnergy=-9.360, Occupation=2, Symmetry=b1u
CubeName=2A_MO_28, OrbitalName=HOMO-6, OrbitalEnergy=-8.681, Occupation=2, Symmetry=b2u
CubeName=2A_MO_29, OrbitalName=HOMO-5, OrbitalEnergy=-7.859, Occupation=2, Symmetry=b1g
CubeName=2A_MO_30, OrbitalName=HOMO-4, OrbitalEnergy=-7.808, Occupation=2, Symmetry=b3g
CubeName=2A_MO_31, OrbitalName=HOMO-3, OrbitalEnergy=-7.683, Occupation=2, Symmetry=ag
CubeName=2A_MO_32, OrbitalName=HOMO-2, OrbitalEnergy=-6.792, Occupation=2, Symmetry=b2g
CubeName=2A_MO_33, OrbitalName=HOMO-1, OrbitalEnergy=-5.863, Occupation=2, Symmetry=b1u
CubeName=2A_MO_34, OrbitalName=HOMO, OrbitalEnergy=-5.138, Occupation=2, Symmetry=au
CubeName=2A_MO_35, OrbitalName=LUMO, OrbitalEnergy=-1.661, Occupation=0, Symmetry=b3g
CubeName=2A_MO_36, OrbitalName=LUMO+1, OrbitalEnergy=-0.879, Occupation=0, Symmetry=b2g
CubeName=2A_MO_37, OrbitalName=LUMO+2, OrbitalEnergy=0.096, Occupation=0, Symmetry=b1u
CubeName=2A_MO_38, OrbitalName=LUMO+3, OrbitalEnergy=1.745, Occupation=0, Symmetry=au
moleculeID=51
ShortName=3A, FullName=anthracene, Formula=C14H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.65, EA=2.26, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/3A/charge0mult1/
CubeName=3A_MO_36, OrbitalName=HOMO-11, OrbitalEnergy=-9.615, Occupation=2, Symmetry=b2u
CubeName=3A_MO_37, OrbitalName=HOMO-10, OrbitalEnergy=-9.206, Occupation=2, Symmetry=ag
CubeName=3A_MO_38, OrbitalName=HOMO-9, OrbitalEnergy=-8.922, Occupation=2, Symmetry=b3u
CubeName=3A_MO_39, OrbitalName=HOMO-8, OrbitalEnergy=-8.688, Occupation=2, Symmetry=b3g
CubeName=3A_MO_40, OrbitalName=HOMO-7, OrbitalEnergy=-8.126, Occupation=2, Symmetry=b2u
CubeName=3A_MO_41, OrbitalName=HOMO-6, OrbitalEnergy=-7.802, Occupation=2, Symmetry=b1g
CubeName=3A_MO_42, OrbitalName=HOMO-5, OrbitalEnergy=-7.603, Occupation=2, Symmetry=ag
CubeName=3A_MO_43, OrbitalName=HOMO-4, OrbitalEnergy=-7.275, Occupation=2, Symmetry=b1u
CubeName=3A_MO_44, OrbitalName=HOMO-3, OrbitalEnergy=-7.136, Occupation=2, Symmetry=b2g
CubeName=3A_MO_45, OrbitalName=HOMO-2, OrbitalEnergy=-6.131, Occupation=2, Symmetry=au
CubeName=3A_MO_46, OrbitalName=HOMO-1, OrbitalEnergy=-5.830, Occupation=2, Symmetry=b3g
CubeName=3A_MO_47, OrbitalName=HOMO, OrbitalEnergy=-4.654, Occupation=2, Symmetry=b2g
CubeName=3A_MO_48, OrbitalName=LUMO, OrbitalEnergy=-2.263, Occupation=0, Symmetry=b1u
CubeName=3A_MO_49, OrbitalName=LUMO+1, OrbitalEnergy=-0.984, Occupation=0, Symmetry=au
CubeName=3A_MO_50, OrbitalName=LUMO+2, OrbitalEnergy=-0.593, Occupation=0, Symmetry=b3g
CubeName=3A_MO_51, OrbitalName=LUMO+3, OrbitalEnergy=0.332, Occupation=0, Symmetry=b1u
moleculeID=52
ShortName=4A, FullName=tetracene, Formula=C18H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.34, EA=2.65, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/4A/charge0mult1/
CubeName=4A_MO_49, OrbitalName=HOMO-11, OrbitalEnergy=-8.582, Occupation=2, Symmetry=b3u
CubeName=4A_MO_50, OrbitalName=HOMO-10, OrbitalEnergy=-8.560, Occupation=2, Symmetry=ag
CubeName=4A_MO_51, OrbitalName=HOMO-9, OrbitalEnergy=-8.168, Occupation=2, Symmetry=b1u
CubeName=4A_MO_52, OrbitalName=HOMO-8, OrbitalEnergy=-7.884, Occupation=2, Symmetry=b2u
CubeName=4A_MO_53, OrbitalName=HOMO-7, OrbitalEnergy=-7.772, Occupation=2, Symmetry=b1g
CubeName=4A_MO_54, OrbitalName=HOMO-6, OrbitalEnergy=-7.576, Occupation=2, Symmetry=ag
CubeName=4A_MO_55, OrbitalName=HOMO-5, OrbitalEnergy=-7.309, Occupation=2, Symmetry=b2g
CubeName=4A_MO_56, OrbitalName=HOMO-4, OrbitalEnergy=-6.929, Occupation=2, Symmetry=b3g
CubeName=4A_MO_57, OrbitalName=HOMO-3, OrbitalEnergy=-6.642, Occupation=2, Symmetry=au
CubeName=4A_MO_58, OrbitalName=HOMO-2, OrbitalEnergy=-5.815, Occupation=2, Symmetry=b1u
CubeName=4A_MO_59, OrbitalName=HOMO-1, OrbitalEnergy=-5.621, Occupation=2, Symmetry=b2g
CubeName=4A_MO_60, OrbitalName=HOMO, OrbitalEnergy=-4.342, Occupation=2, Symmetry=au
CubeName=4A_MO_61, OrbitalName=LUMO, OrbitalEnergy=-2.654, Occupation=0, Symmetry=b3g
CubeName=4A_MO_62, OrbitalName=LUMO+1, OrbitalEnergy=-1.189, Occupation=0, Symmetry=b1u
CubeName=4A_MO_63, OrbitalName=LUMO+2, OrbitalEnergy=-1.050, Occupation=0, Symmetry=b2g
CubeName=4A_MO_64, OrbitalName=LUMO+3, OrbitalEnergy=-0.100, Occupation=0, Symmetry=b3g
moleculeID=53
ShortName=5A, FullName=pentacene, Formula=C22H14, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.13, EA=2.92, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/5A/charge0mult1/
CubeName=5A_MO_62, OrbitalName=HOMO-11, OrbitalEnergy=-8.214, Occupation=2, Symmetry=ag
CubeName=5A_MO_63, OrbitalName=HOMO-10, OrbitalEnergy=-7.773, Occupation=2, Symmetry=b3g
CubeName=5A_MO_64, OrbitalName=HOMO-9, OrbitalEnergy=-7.766, Occupation=2, Symmetry=b2u
CubeName=5A_MO_65, OrbitalName=HOMO-8, OrbitalEnergy=-7.753, Occupation=2, Symmetry=b1g
CubeName=5A_MO_66, OrbitalName=HOMO-7, OrbitalEnergy=-7.568, Occupation=2, Symmetry=ag
CubeName=5A_MO_67, OrbitalName=HOMO-6, OrbitalEnergy=-7.410, Occupation=2, Symmetry=b2g
CubeName=5A_MO_68, OrbitalName=HOMO-5, OrbitalEnergy=-6.936, Occupation=2, Symmetry=au
CubeName=5A_MO_69, OrbitalName=HOMO-4, OrbitalEnergy=-6.692, Occupation=2, Symmetry=b1u
CubeName=5A_MO_70, OrbitalName=HOMO-3, OrbitalEnergy=-6.201, Occupation=2, Symmetry=b2g
CubeName=5A_MO_71, OrbitalName=HOMO-2, OrbitalEnergy=-5.808, Occupation=2, Symmetry=b3g
CubeName=5A_MO_72, OrbitalName=HOMO-1, OrbitalEnergy=-5.237, Occupation=2, Symmetry=au
CubeName=5A_MO_73, OrbitalName=HOMO, OrbitalEnergy=-4.128, Occupation=2, Symmetry=b2g
CubeName=5A_MO_74, OrbitalName=LUMO, OrbitalEnergy=-2.923, Occupation=0, Symmetry=b1u
CubeName=5A_MO_75, OrbitalName=LUMO+1, OrbitalEnergy=-1.655, Occupation=0, Symmetry=b3g
CubeName=5A_MO_76, OrbitalName=LUMO+2, OrbitalEnergy=-1.095, Occupation=0, Symmetry=au
CubeName=5A_MO_77, OrbitalName=LUMO+3, OrbitalEnergy=-0.569, Occupation=0, Symmetry=b1u
moleculeID=54
ShortName=6A, FullName=hexacene, Formula=C26H16, Orientation=yx, Charge=0, MagneticMoment=0, IP=3.98, EA=3.12, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/6A/charge0mult1/
CubeName=6A_MO_75, OrbitalName=HOMO-11, OrbitalEnergy=-7.741, Occupation=2, Symmetry=b1g
CubeName=6A_MO_76, OrbitalName=HOMO-10, OrbitalEnergy=-7.701, Occupation=2, Symmetry=b2u
CubeName=6A_MO_77, OrbitalName=HOMO-9, OrbitalEnergy=-7.566, Occupation=2, Symmetry=ag
CubeName=6A_MO_78, OrbitalName=HOMO-8, OrbitalEnergy=-7.475, Occupation=2, Symmetry=b2g
CubeName=6A_MO_79, OrbitalName=HOMO-7, OrbitalEnergy=-7.469, Occupation=2, Symmetry=b1u
CubeName=6A_MO_80, OrbitalName=HOMO-6, OrbitalEnergy=-7.120, Occupation=2, Symmetry=au
CubeName=6A_MO_81, OrbitalName=HOMO-5, OrbitalEnergy=-6.568, Occupation=2, Symmetry=b2g
CubeName=6A_MO_82, OrbitalName=HOMO-4, OrbitalEnergy=-6.522, Occupation=2, Symmetry=b3g
CubeName=6A_MO_83, OrbitalName=HOMO-3, OrbitalEnergy=-5.832, Occupation=2, Symmetry=au
CubeName=6A_MO_84, OrbitalName=HOMO-2, OrbitalEnergy=-5.804, Occupation=2, Symmetry=b1u
CubeName=6A_MO_85, OrbitalName=HOMO-1, OrbitalEnergy=-4.942, Occupation=2, Symmetry=b2g
CubeName=6A_MO_86, OrbitalName=HOMO, OrbitalEnergy=-3.975, Occupation=2, Symmetry=au
CubeName=6A_MO_87, OrbitalName=LUMO, OrbitalEnergy=-3.115, Occupation=0, Symmetry=b3g
CubeName=6A_MO_88, OrbitalName=LUMO+1, OrbitalEnergy=-2.016, Occupation=0, Symmetry=b1u
CubeName=6A_MO_89, OrbitalName=LUMO+2, OrbitalEnergy=-1.128, Occupation=0, Symmetry=b2g
CubeName=6A_MO_90, OrbitalName=LUMO+3, OrbitalEnergy=-0.993, Occupation=0, Symmetry=b3g
moleculeID=55
ShortName=7A, FullName=heptacene, Formula=C30H18, Orientation=yx, Charge=0, MagneticMoment=0, IP=3.86, EA=3.26, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/7A/charge0mult1/
CubeName=7A_MO_88, OrbitalName=HOMO-11, OrbitalEnergy=-7.665, Occupation=2, Symmetry=b2u
CubeName=7A_MO_89, OrbitalName=HOMO-10, OrbitalEnergy=-7.568, Occupation=2, Symmetry=ag
CubeName=7A_MO_90, OrbitalName=HOMO-9, OrbitalEnergy=-7.519, Occupation=2, Symmetry=b2g
CubeName=7A_MO_91, OrbitalName=HOMO-8, OrbitalEnergy=-7.243, Occupation=2, Symmetry=au
CubeName=7A_MO_92, OrbitalName=HOMO-7, OrbitalEnergy=-7.231, Occupation=2, Symmetry=b3g
CubeName=7A_MO_93, OrbitalName=HOMO-6, OrbitalEnergy=-6.814, Occupation=2, Symmetry=b2g
CubeName=7A_MO_94, OrbitalName=HOMO-5, OrbitalEnergy=-6.396, Occupation=2, Symmetry=b1u
CubeName=7A_MO_95, OrbitalName=HOMO-4, OrbitalEnergy=-6.238, Occupation=2, Symmetry=au
CubeName=7A_MO_96, OrbitalName=HOMO-3, OrbitalEnergy=-5.803, Occupation=2, Symmetry=b3g
CubeName=7A_MO_97, OrbitalName=HOMO-2, OrbitalEnergy=-5.527, Occupation=2, Symmetry=b2g
CubeName=7A_MO_98, OrbitalName=HOMO-1, OrbitalEnergy=-4.711, Occupation=2, Symmetry=au
CubeName=7A_MO_99, OrbitalName=HOMO, OrbitalEnergy=-3.862, Occupation=2, Symmetry=b2g
CubeName=7A_MO_100, OrbitalName=LUMO, OrbitalEnergy=-3.259, Occupation=0, Symmetry=b1u
CubeName=7A_MO_101, OrbitalName=LUMO+1, OrbitalEnergy=-2.299, Occupation=0, Symmetry=b3g
CubeName=7A_MO_102, OrbitalName=LUMO+2, OrbitalEnergy=-1.356, Occupation=0, Symmetry=b1u
CubeName=7A_MO_103, OrbitalName=LUMO+3, OrbitalEnergy=-1.153, Occupation=0, Symmetry=au
moleculeID=56
ShortName=1T, FullName=thiophene, Formula=C4H4S, Orientation=yz, Charge=0, MagneticMoment=0, IP=5.53, EA=0.93, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/1T/charge0mult1/
CubeName=1T_MO_11, OrbitalName=HOMO-11, OrbitalEnergy=-17.973, Occupation=2, Symmetry=a1
CubeName=1T_MO_12, OrbitalName=HOMO-10, OrbitalEnergy=-17.685, Occupation=2, Symmetry=b2
CubeName=1T_MO_13, OrbitalName=HOMO-9, OrbitalEnergy=-13.708, Occupation=2, Symmetry=a1
CubeName=1T_MO_14, OrbitalName=HOMO-8, OrbitalEnergy=-13.431, Occupation=2, Symmetry=b2
CubeName=1T_MO_15, OrbitalName=HOMO-7, OrbitalEnergy=-12.485, Occupation=2, Symmetry=a1
CubeName=1T_MO_16, OrbitalName=HOMO-6, OrbitalEnergy=-9.862, Occupation=2, Symmetry=b2
CubeName=1T_MO_17, OrbitalName=HOMO-5, OrbitalEnergy=-9.308, Occupation=2, Symmetry=a1
CubeName=1T_MO_18, OrbitalName=HOMO-4, OrbitalEnergy=-9.295, Occupation=2, Symmetry=b2
CubeName=1T_MO_19, OrbitalName=HOMO-3, OrbitalEnergy=-9.027, Occupation=2, Symmetry=b1
CubeName=1T_MO_20, OrbitalName=HOMO-2, OrbitalEnergy=-8.192, Occupation=2, Symmetry=a1
CubeName=1T_MO_21, OrbitalName=HOMO-1, OrbitalEnergy=-5.940, Occupation=2, Symmetry=b1
CubeName=1T_MO_22, OrbitalName=HOMO, OrbitalEnergy=-5.526, Occupation=2, Symmetry=a2
CubeName=1T_MO_23, OrbitalName=LUMO, OrbitalEnergy=-0.931, Occupation=0, Symmetry=b1
CubeName=1T_MO_24, OrbitalName=LUMO+1, OrbitalEnergy=0.137, Occupation=0, Symmetry=b2
CubeName=1T_MO_25, OrbitalName=LUMO+2, OrbitalEnergy=1.021, Occupation=0, Symmetry=a2
CubeName=1T_MO_26, OrbitalName=LUMO+3, OrbitalEnergy=2.037, Occupation=0, Symmetry=a1
moleculeID=57
ShortName=5T, FullName=quinquethiophene, Formula=C20H12S5, Orientation=xz, Charge=0, MagneticMoment=0, IP=4.32, EA=2.57, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/5T/charge0mult1/
CubeName=5T_MO_95, OrbitalName=HOMO-11, OrbitalEnergy=-8.144, Occupation=2, Symmetry=b1
CubeName=5T_MO_96, OrbitalName=HOMO-10, OrbitalEnergy=-8.072, Occupation=2, Symmetry=a1
CubeName=5T_MO_97, OrbitalName=HOMO-9, OrbitalEnergy=-7.423, Occupation=2, Symmetry=a2
CubeName=5T_MO_98, OrbitalName=HOMO-8, OrbitalEnergy=-6.711, Occupation=2, Symmetry=b2
CubeName=5T_MO_99, OrbitalName=HOMO-7, OrbitalEnergy=-6.339, Occupation=2, Symmetry=b2
CubeName=5T_MO_100, OrbitalName=HOMO-6, OrbitalEnergy=-6.282, Occupation=2, Symmetry=a2
CubeName=5T_MO_101, OrbitalName=HOMO-5, OrbitalEnergy=-6.171, Occupation=2, Symmetry=b2
CubeName=5T_MO_102, OrbitalName=HOMO-4, OrbitalEnergy=-6.086, Occupation=2, Symmetry=a2
CubeName=5T_MO_103, OrbitalName=HOMO-3, OrbitalEnergy=-6.026, Occupation=2, Symmetry=b2
CubeName=5T_MO_104, OrbitalName=HOMO-2, OrbitalEnergy=-5.843, Occupation=2, Symmetry=a2
CubeName=5T_MO_105, OrbitalName=HOMO-1, OrbitalEnergy=-5.023, Occupation=2, Symmetry=b2
CubeName=5T_MO_106, OrbitalName=HOMO, OrbitalEnergy=-4.322, Occupation=2, Symmetry=a2
CubeName=5T_MO_107, OrbitalName=LUMO, OrbitalEnergy=-2.568, Occupation=0, Symmetry=b2
CubeName=5T_MO_108, OrbitalName=LUMO+1, OrbitalEnergy=-1.920, Occupation=0, Symmetry=a2
CubeName=5T_MO_109, OrbitalName=LUMO+2, OrbitalEnergy=-1.216, Occupation=0, Symmetry=b2
CubeName=5T_MO_110, OrbitalName=LUMO+3, OrbitalEnergy=-0.517, Occupation=0, Symmetry=a2
moleculeID=58
ShortName=6T, FullName=sexithiophene, Formula=C24H14S6, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.27, EA=2.65, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/6T/charge0mult1/
CubeName=6T_MO_116, OrbitalName=HOMO-11, OrbitalEnergy=-7.518, Occupation=2, Symmetry=au
CubeName=6T_MO_117, OrbitalName=HOMO-10, OrbitalEnergy=-6.940, Occupation=2, Symmetry=bg
CubeName=6T_MO_118, OrbitalName=HOMO-9, OrbitalEnergy=-6.370, Occupation=2, Symmetry=bg
CubeName=6T_MO_119, OrbitalName=HOMO-8, OrbitalEnergy=-6.367, Occupation=2, Symmetry=au
CubeName=6T_MO_120, OrbitalName=HOMO-7, OrbitalEnergy=-6.239, Occupation=2, Symmetry=bg
CubeName=6T_MO_121, OrbitalName=HOMO-6, OrbitalEnergy=-6.216, Occupation=2, Symmetry=au
CubeName=6T_MO_122, OrbitalName=HOMO-5, OrbitalEnergy=-6.129, Occupation=2, Symmetry=au
CubeName=6T_MO_123, OrbitalName=HOMO-4, OrbitalEnergy=-6.077, Occupation=2, Symmetry=bg
CubeName=6T_MO_124, OrbitalName=HOMO-3, OrbitalEnergy=-6.038, Occupation=2, Symmetry=au
CubeName=6T_MO_125, OrbitalName=HOMO-2, OrbitalEnergy=-5.519, Occupation=2, Symmetry=bg
CubeName=6T_MO_126, OrbitalName=HOMO-1, OrbitalEnergy=-4.833, Occupation=2, Symmetry=au
CubeName=6T_MO_127, OrbitalName=HOMO, OrbitalEnergy=-4.275, Occupation=2, Symmetry=bg
CubeName=6T_MO_128, OrbitalName=LUMO, OrbitalEnergy=-2.654, Occupation=0, Symmetry=au
CubeName=6T_MO_129, OrbitalName=LUMO+1, OrbitalEnergy=-2.126, Occupation=0, Symmetry=bg
CubeName=6T_MO_130, OrbitalName=LUMO+2, OrbitalEnergy=-1.536, Occupation=0, Symmetry=au
CubeName=6T_MO_131, OrbitalName=LUMO+3, OrbitalEnergy=-0.940, Occupation=0, Symmetry=bg
moleculeID=59
ShortName=3phenacene, FullName=phenanthrene, Formula=C14H10, Orientation=xz, Charge=0, MagneticMoment=0, IP=5.11, EA=1.68, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/3phenacene/charge0mult1/
CubeName=3phenacene_MO_36, OrbitalName=HOMO-11, OrbitalEnergy=-9.647, Occupation=2, Symmetry=b2
CubeName=3phenacene_MO_37, OrbitalName=HOMO-10, OrbitalEnergy=-9.293, Occupation=2, Symmetry=b1
CubeName=3phenacene_MO_38, OrbitalName=HOMO-9, OrbitalEnergy=-8.616, Occupation=2, Symmetry=a2
CubeName=3phenacene_MO_39, OrbitalName=HOMO-8, OrbitalEnergy=-8.550, Occupation=2, Symmetry=b1
CubeName=3phenacene_MO_40, OrbitalName=HOMO-7, OrbitalEnergy=-8.447, Occupation=2, Symmetry=a1
CubeName=3phenacene_MO_41, OrbitalName=HOMO-6, OrbitalEnergy=-7.752, Occupation=2, Symmetry=a1
CubeName=3phenacene_MO_42, OrbitalName=HOMO-5, OrbitalEnergy=-7.531, Occupation=2, Symmetry=b2
CubeName=3phenacene_MO_43, OrbitalName=HOMO-4, OrbitalEnergy=-7.528, Occupation=2, Symmetry=b1
CubeName=3phenacene_MO_44, OrbitalName=HOMO-3, OrbitalEnergy=-6.818, Occupation=2, Symmetry=b2
CubeName=3phenacene_MO_45, OrbitalName=HOMO-2, OrbitalEnergy=-6.302, Occupation=2, Symmetry=a2
CubeName=3phenacene_MO_46, OrbitalName=HOMO-1, OrbitalEnergy=-5.396, Occupation=2, Symmetry=a2
CubeName=3phenacene_MO_47, OrbitalName=HOMO, OrbitalEnergy=-5.113, Occupation=2, Symmetry=b2
CubeName=3phenacene_MO_48, OrbitalName=LUMO, OrbitalEnergy=-1.679, Occupation=0, Symmetry=a2
CubeName=3phenacene_MO_49, OrbitalName=LUMO+1, OrbitalEnergy=-1.518, Occupation=0, Symmetry=b2
CubeName=3phenacene_MO_50, OrbitalName=LUMO+2, OrbitalEnergy=-0.538, Occupation=0, Symmetry=b2
CubeName=3phenacene_MO_51, OrbitalName=LUMO+3, OrbitalEnergy=0.151, Occupation=0, Symmetry=a2
moleculeID=60
ShortName=4phenacene, FullName=chrysene, Formula=C18H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.93, EA=1.92, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/4phenacene/charge0mult1/
CubeName=4phenacene_MO_49, OrbitalName=HOMO-11, OrbitalEnergy=-8.893, Occupation=2, Symmetry=ag
CubeName=4phenacene_MO_50, OrbitalName=HOMO-10, OrbitalEnergy=-8.336, Occupation=2, Symmetry=bu
CubeName=4phenacene_MO_51, OrbitalName=HOMO-9, OrbitalEnergy=-8.087, Occupation=2, Symmetry=bu
CubeName=4phenacene_MO_52, OrbitalName=HOMO-8, OrbitalEnergy=-8.026, Occupation=2, Symmetry=au
CubeName=4phenacene_MO_53, OrbitalName=HOMO-7, OrbitalEnergy=-7.733, Occupation=2, Symmetry=ag
CubeName=4phenacene_MO_54, OrbitalName=HOMO-6, OrbitalEnergy=-7.582, Occupation=2, Symmetry=bg
CubeName=4phenacene_MO_55, OrbitalName=HOMO-5, OrbitalEnergy=-7.397, Occupation=2, Symmetry=ag
CubeName=4phenacene_MO_56, OrbitalName=HOMO-4, OrbitalEnergy=-6.744, Occupation=2, Symmetry=au
CubeName=4phenacene_MO_57, OrbitalName=HOMO-3, OrbitalEnergy=-6.568, Occupation=2, Symmetry=bg
CubeName=4phenacene_MO_58, OrbitalName=HOMO-2, OrbitalEnergy=-5.753, Occupation=2, Symmetry=bg
CubeName=4phenacene_MO_59, OrbitalName=HOMO-1, OrbitalEnergy=-5.411, Occupation=2, Symmetry=au
CubeName=4phenacene_MO_60, OrbitalName=HOMO, OrbitalEnergy=-4.929, Occupation=2, Symmetry=au
CubeName=4phenacene_MO_61, OrbitalName=LUMO, OrbitalEnergy=-1.923, Occupation=0, Symmetry=bg
CubeName=4phenacene_MO_62, OrbitalName=LUMO+1, OrbitalEnergy=-1.524, Occupation=0, Symmetry=bg
CubeName=4phenacene_MO_63, OrbitalName=LUMO+2, OrbitalEnergy=-1.191, Occupation=0, Symmetry=au
CubeName=4phenacene_MO_64, OrbitalName=LUMO+3, OrbitalEnergy=-0.164, Occupation=0, Symmetry=au
moleculeID=61
ShortName=5phenacene, FullName=picene, Formula=C22H14, Orientation=xz, Charge=0, MagneticMoment=0, IP=4.92, EA=1.93, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/5phenacene/charge0mult1/
CubeName=5phenacene_MO_62, OrbitalName=HOMO-11, OrbitalEnergy=-8.090, Occupation=2, Symmetry=b1
CubeName=5phenacene_MO_63, OrbitalName=HOMO-10, OrbitalEnergy=-7.930, Occupation=2, Symmetry=a1
CubeName=5phenacene_MO_64, OrbitalName=HOMO-9, OrbitalEnergy=-7.714, Occupation=2, Symmetry=a1
CubeName=5phenacene_MO_65, OrbitalName=HOMO-8, OrbitalEnergy=-7.644, Occupation=2, Symmetry=b2
CubeName=5phenacene_MO_66, OrbitalName=HOMO-7, OrbitalEnergy=-7.634, Occupation=2, Symmetry=a2
CubeName=5phenacene_MO_67, OrbitalName=HOMO-6, OrbitalEnergy=-7.315, Occupation=2, Symmetry=b1
CubeName=5phenacene_MO_68, OrbitalName=HOMO-5, OrbitalEnergy=-6.956, Occupation=2, Symmetry=a2
CubeName=5phenacene_MO_69, OrbitalName=HOMO-4, OrbitalEnergy=-6.483, Occupation=2, Symmetry=b2
CubeName=5phenacene_MO_70, OrbitalName=HOMO-3, OrbitalEnergy=-6.114, Occupation=2, Symmetry=b2
CubeName=5phenacene_MO_71, OrbitalName=HOMO-2, OrbitalEnergy=-5.625, Occupation=2, Symmetry=a2
CubeName=5phenacene_MO_72, OrbitalName=HOMO-1, OrbitalEnergy=-5.196, Occupation=2, Symmetry=a2
CubeName=5phenacene_MO_73, OrbitalName=HOMO, OrbitalEnergy=-4.915, Occupation=2, Symmetry=b2
CubeName=5phenacene_MO_74, OrbitalName=LUMO, OrbitalEnergy=-1.928, Occupation=0, Symmetry=a2
CubeName=5phenacene_MO_75, OrbitalName=LUMO+1, OrbitalEnergy=-1.811, Occupation=0, Symmetry=b2
CubeName=5phenacene_MO_76, OrbitalName=LUMO+2, OrbitalEnergy=-1.327, Occupation=0, Symmetry=b2
CubeName=5phenacene_MO_77, OrbitalName=LUMO+3, OrbitalEnergy=-0.850, Occupation=0, Symmetry=a2
moleculeID=62
ShortName=6phenacene, FullName=6phenacene, Formula=C26H16, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.85, EA=2.03, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/6phenacene/charge0mult1/
CubeName=6phenacene_MO_75, OrbitalName=HOMO-11, OrbitalEnergy=-7.760, Occupation=2, Symmetry=bu
CubeName=6phenacene_MO_76, OrbitalName=HOMO-10, OrbitalEnergy=-7.713, Occupation=2, Symmetry=ag
CubeName=6phenacene_MO_77, OrbitalName=HOMO-9, OrbitalEnergy=-7.689, Occupation=2, Symmetry=bg
CubeName=6phenacene_MO_78, OrbitalName=HOMO-8, OrbitalEnergy=-7.491, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_79, OrbitalName=HOMO-7, OrbitalEnergy=-7.263, Occupation=2, Symmetry=ag
CubeName=6phenacene_MO_80, OrbitalName=HOMO-6, OrbitalEnergy=-6.931, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_81, OrbitalName=HOMO-5, OrbitalEnergy=-6.715, Occupation=2, Symmetry=bg
CubeName=6phenacene_MO_82, OrbitalName=HOMO-4, OrbitalEnergy=-6.058, Occupation=2, Symmetry=bg
CubeName=6phenacene_MO_83, OrbitalName=HOMO-3, OrbitalEnergy=-6.030, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_84, OrbitalName=HOMO-2, OrbitalEnergy=-5.332, Occupation=2, Symmetry=bg
CubeName=6phenacene_MO_85, OrbitalName=HOMO-1, OrbitalEnergy=-5.232, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_86, OrbitalName=HOMO, OrbitalEnergy=-4.854, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_87, OrbitalName=LUMO, OrbitalEnergy=-2.029, Occupation=0, Symmetry=bg
CubeName=6phenacene_MO_88, OrbitalName=LUMO+1, OrbitalEnergy=-1.797, Occupation=0, Symmetry=bg
CubeName=6phenacene_MO_89, OrbitalName=LUMO+2, OrbitalEnergy=-1.624, Occupation=0, Symmetry=au
CubeName=6phenacene_MO_90, OrbitalName=LUMO+3, OrbitalEnergy=-0.993, Occupation=0, Symmetry=bg
moleculeID=63
ShortName=7phenacene, FullName=7phenacene, Formula=C30H18, Orientation=xz, Charge=0, MagneticMoment=0, IP=4.84, EA=2.03, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/7phenacene/charge0mult1/
CubeName=7phenacene_MO_88, OrbitalName=HOMO-11, OrbitalEnergy=-7.714, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_89, OrbitalName=HOMO-10, OrbitalEnergy=-7.643, Occupation=2, Symmetry=a1
CubeName=7phenacene_MO_90, OrbitalName=HOMO-9, OrbitalEnergy=-7.514, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_91, OrbitalName=HOMO-8, OrbitalEnergy=-7.228, Occupation=2, Symmetry=b1
CubeName=7phenacene_MO_92, OrbitalName=HOMO-7, OrbitalEnergy=-6.913, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_93, OrbitalName=HOMO-6, OrbitalEnergy=-6.772, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_94, OrbitalName=HOMO-5, OrbitalEnergy=-6.362, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_95, OrbitalName=HOMO-4, OrbitalEnergy=-6.003, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_96, OrbitalName=HOMO-3, OrbitalEnergy=-5.676, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_97, OrbitalName=HOMO-2, OrbitalEnergy=-5.327, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_98, OrbitalName=HOMO-1, OrbitalEnergy=-5.093, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_99, OrbitalName=HOMO, OrbitalEnergy=-4.845, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_100, OrbitalName=LUMO, OrbitalEnergy=-2.033, Occupation=0, Symmetry=a2
CubeName=7phenacene_MO_101, OrbitalName=LUMO+1, OrbitalEnergy=-1.951, Occupation=0, Symmetry=b2
CubeName=7phenacene_MO_102, OrbitalName=LUMO+2, OrbitalEnergy=-1.659, Occupation=0, Symmetry=b2
CubeName=7phenacene_MO_103, OrbitalName=LUMO+3, OrbitalEnergy=-1.357, Occupation=0, Symmetry=a2
moleculeID=64
ShortName=bisanthene, FullName=bisanthene, Formula=C28H14, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.00, EA=3.01, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/bisanthene/charge0mult1/
CubeName=bisanthene_MO_80, OrbitalName=HOMO-11, OrbitalEnergy=-7.971, Occupation=2, Symmetry=b1u
CubeName=bisanthene_MO_81, OrbitalName=HOMO-10, OrbitalEnergy=-7.866, Occupation=2, Symmetry=b1u
CubeName=bisanthene_MO_82, OrbitalName=HOMO-9, OrbitalEnergy=-7.365, Occupation=2, Symmetry=b1g
CubeName=bisanthene_MO_83, OrbitalName=HOMO-8, OrbitalEnergy=-7.244, Occupation=2, Symmetry=ag
CubeName=bisanthene_MO_84, OrbitalName=HOMO-7, OrbitalEnergy=-7.150, Occupation=2, Symmetry=b2g
CubeName=bisanthene_MO_85, OrbitalName=HOMO-6, OrbitalEnergy=-6.986, Occupation=2, Symmetry=b3g
CubeName=bisanthene_MO_86, OrbitalName=HOMO-5, OrbitalEnergy=-6.379, Occupation=2, Symmetry=b2g
CubeName=bisanthene_MO_87, OrbitalName=HOMO-4, OrbitalEnergy=-6.027, Occupation=2, Symmetry=b3g
CubeName=bisanthene_MO_88, OrbitalName=HOMO-3, OrbitalEnergy=-5.867, Occupation=2, Symmetry=au
CubeName=bisanthene_MO_89, OrbitalName=HOMO-2, OrbitalEnergy=-5.720, Occupation=2, Symmetry=b1u
CubeName=bisanthene_MO_90, OrbitalName=HOMO-1, OrbitalEnergy=-5.411, Occupation=2, Symmetry=au
CubeName=bisanthene_MO_91, OrbitalName=HOMO, OrbitalEnergy=-3.998, Occupation=2, Symmetry=b2g
CubeName=bisanthene_MO_92, OrbitalName=LUMO, OrbitalEnergy=-3.008, Occupation=0, Symmetry=b1u
CubeName=bisanthene_MO_93, OrbitalName=LUMO+1, OrbitalEnergy=-1.569, Occupation=0, Symmetry=b3g
CubeName=bisanthene_MO_94, OrbitalName=LUMO+2, OrbitalEnergy=-1.303, Occupation=0, Symmetry=b2g
CubeName=bisanthene_MO_95, OrbitalName=LUMO+3, OrbitalEnergy=-1.263, Occupation=0, Symmetry=b3g
moleculeID=65
ShortName=coronene, FullName=coronene, Formula=C24H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.94, EA=2.02, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/coronene/charge0mult1/
CubeName=coronene_MO_67, OrbitalName=HOMO-11, OrbitalEnergy=-8.416, Occupation=2, Symmetry=b1u
CubeName=coronene_MO_68, OrbitalName=HOMO-10, OrbitalEnergy=-7.929, Occupation=2, Symmetry=e2u
CubeName=coronene_MO_69, OrbitalName=HOMO-9, OrbitalEnergy=-7.929, Occupation=2, Symmetry=e2u
CubeName=coronene_MO_70, OrbitalName=HOMO-8, OrbitalEnergy=-7.550, Occupation=2, Symmetry=a2u
CubeName=coronene_MO_71, OrbitalName=HOMO-7, OrbitalEnergy=-7.330, Occupation=2, Symmetry=e2g
CubeName=coronene_MO_72, OrbitalName=HOMO-6, OrbitalEnergy=-7.330, Occupation=2, Symmetry=e2g
CubeName=coronene_MO_73, OrbitalName=HOMO-5, OrbitalEnergy=-6.462, Occupation=2, Symmetry=b1g
CubeName=coronene_MO_74, OrbitalName=HOMO-4, OrbitalEnergy=-6.439, Occupation=2, Symmetry=b2g
CubeName=coronene_MO_75, OrbitalName=HOMO-3, OrbitalEnergy=-6.016, Occupation=2, Symmetry=e1g
CubeName=coronene_MO_76, OrbitalName=HOMO-2, OrbitalEnergy=-6.016, Occupation=2, Symmetry=e1g
CubeName=coronene_MO_77, OrbitalName=HOMO-1, OrbitalEnergy=-4.936, Occupation=2, Symmetry=e2u
CubeName=coronene_MO_78, OrbitalName=HOMO, OrbitalEnergy=-4.936, Occupation=2, Symmetry=e2u
CubeName=coronene_MO_79, OrbitalName=LUMO, OrbitalEnergy=-2.016, Occupation=0, Symmetry=e1g
CubeName=coronene_MO_80, OrbitalName=LUMO+1, OrbitalEnergy=-2.016, Occupation=0, Symmetry=e1g
CubeName=coronene_MO_81, OrbitalName=LUMO+2, OrbitalEnergy=-1.064, Occupation=0, Symmetry=e2u
CubeName=coronene_MO_82, OrbitalName=LUMO+3, OrbitalEnergy=-1.064, Occupation=0, Symmetry=e2u
moleculeID=66
ShortName=HBC, FullName=hexabenzocoronene, Formula=C42H18, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.76, EA=2.23, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/HBC/charge0mult1/
CubeName=HBC_MO_124, OrbitalName=HOMO-11, OrbitalEnergy=-7.152, Occupation=2, Symmetry=ag
CubeName=HBC_MO_125, OrbitalName=HOMO-10, OrbitalEnergy=-7.076, Occupation=2, Symmetry=b1u
CubeName=HBC_MO_126, OrbitalName=HOMO-9, OrbitalEnergy=-7.076, Occupation=2, Symmetry=au
CubeName=HBC_MO_127, OrbitalName=HOMO-8, OrbitalEnergy=-6.214, Occupation=2, Symmetry=b1u
CubeName=HBC_MO_128, OrbitalName=HOMO-7, OrbitalEnergy=-6.097, Occupation=2, Symmetry=au
CubeName=HBC_MO_129, OrbitalName=HOMO-6, OrbitalEnergy=-6.097, Occupation=2, Symmetry=b1u
CubeName=HBC_MO_130, OrbitalName=HOMO-5, OrbitalEnergy=-6.014, Occupation=2, Symmetry=b3g
CubeName=HBC_MO_131, OrbitalName=HOMO-4, OrbitalEnergy=-6.014, Occupation=2, Symmetry=b2g
CubeName=HBC_MO_132, OrbitalName=HOMO-3, OrbitalEnergy=-5.932, Occupation=2, Symmetry=b3g
CubeName=HBC_MO_133, OrbitalName=HOMO-2, OrbitalEnergy=-5.040, Occupation=2, Symmetry=au
CubeName=HBC_MO_134, OrbitalName=HOMO-1, OrbitalEnergy=-4.758, Occupation=2, Symmetry=b3g
CubeName=HBC_MO_135, OrbitalName=HOMO, OrbitalEnergy=-4.758, Occupation=2, Symmetry=b2g
CubeName=HBC_MO_136, OrbitalName=LUMO, OrbitalEnergy=-2.230, Occupation=0, Symmetry=au
CubeName=HBC_MO_137, OrbitalName=LUMO+1, OrbitalEnergy=-2.230, Occupation=0, Symmetry=b1u
CubeName=HBC_MO_138, OrbitalName=LUMO+2, OrbitalEnergy=-2.122, Occupation=0, Symmetry=b2g
CubeName=HBC_MO_139, OrbitalName=LUMO+3, OrbitalEnergy=-1.346, Occupation=0, Symmetry=b1u
moleculeID=67
ShortName=NTCDA, FullName=naphthalenetetracarb, Formula=C14H4O6, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.83, EA=4.50, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/NTCDA/charge0mult1/
CubeName=NTCDA_MO_57, OrbitalName=HOMO-11, OrbitalEnergy=-9.433, Occupation=2, Symmetry=b1g
CubeName=NTCDA_MO_58, OrbitalName=HOMO-10, OrbitalEnergy=-9.171, Occupation=2, Symmetry=b2g
CubeName=NTCDA_MO_59, OrbitalName=HOMO-9, OrbitalEnergy=-9.051, Occupation=2, Symmetry=ag
CubeName=NTCDA_MO_60, OrbitalName=HOMO-8, OrbitalEnergy=-8.664, Occupation=2, Symmetry=b3g
CubeName=NTCDA_MO_61, OrbitalName=HOMO-7, OrbitalEnergy=-8.231, Occupation=2, Symmetry=b1u
CubeName=NTCDA_MO_62, OrbitalName=HOMO-6, OrbitalEnergy=-8.119, Occupation=2, Symmetry=b3g
CubeName=NTCDA_MO_63, OrbitalName=HOMO-5, OrbitalEnergy=-7.639, Occupation=2, Symmetry=b2u
CubeName=NTCDA_MO_64, OrbitalName=HOMO-4, OrbitalEnergy=-7.602, Occupation=2, Symmetry=b1u
CubeName=NTCDA_MO_65, OrbitalName=HOMO-3, OrbitalEnergy=-7.403, Occupation=2, Symmetry=ag
CubeName=NTCDA_MO_66, OrbitalName=HOMO-2, OrbitalEnergy=-6.979, Occupation=2, Symmetry=b3u
CubeName=NTCDA_MO_67, OrbitalName=HOMO-1, OrbitalEnergy=-6.961, Occupation=2, Symmetry=au
CubeName=NTCDA_MO_68, OrbitalName=HOMO, OrbitalEnergy=-6.832, Occupation=2, Symmetry=b1g
CubeName=NTCDA_MO_69, OrbitalName=LUMO, OrbitalEnergy=-4.498, Occupation=0, Symmetry=b2g
CubeName=NTCDA_MO_70, OrbitalName=LUMO+1, OrbitalEnergy=-3.169, Occupation=0, Symmetry=b1u
CubeName=NTCDA_MO_71, OrbitalName=LUMO+2, OrbitalEnergy=-2.552, Occupation=0, Symmetry=b3g
CubeName=NTCDA_MO_72, OrbitalName=LUMO+3, OrbitalEnergy=-2.322, Occupation=0, Symmetry=au
moleculeID=68
ShortName=PTCDA, FullName=perylenetetracarboxy, Formula=C24H8O6, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.91, EA=4.34, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/PTCDA/charge0mult1/
CubeName=PTCDA_MO_89, OrbitalName=HOMO-11, OrbitalEnergy=-8.701, Occupation=2, Symmetry=ag
CubeName=PTCDA_MO_90, OrbitalName=HOMO-10, OrbitalEnergy=-7.892, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_91, OrbitalName=HOMO-9, OrbitalEnergy=-7.827, Occupation=2, Symmetry=b1u
CubeName=PTCDA_MO_92, OrbitalName=HOMO-8, OrbitalEnergy=-7.403, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_93, OrbitalName=HOMO-7, OrbitalEnergy=-7.348, Occupation=2, Symmetry=b1u
CubeName=PTCDA_MO_94, OrbitalName=HOMO-6, OrbitalEnergy=-7.327, Occupation=2, Symmetry=b2g
CubeName=PTCDA_MO_95, OrbitalName=HOMO-5, OrbitalEnergy=-7.179, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_96, OrbitalName=HOMO-4, OrbitalEnergy=-7.155, Occupation=2, Symmetry=b2u
CubeName=PTCDA_MO_97, OrbitalName=HOMO-3, OrbitalEnergy=-7.141, Occupation=2, Symmetry=ag
CubeName=PTCDA_MO_98, OrbitalName=HOMO-2, OrbitalEnergy=-6.535, Occupation=2, Symmetry=b1g
CubeName=PTCDA_MO_99, OrbitalName=HOMO-1, OrbitalEnergy=-6.529, Occupation=2, Symmetry=b3u
CubeName=PTCDA_MO_100, OrbitalName=HOMO, OrbitalEnergy=-5.910, Occupation=2, Symmetry=au
CubeName=PTCDA_MO_101, OrbitalName=LUMO, OrbitalEnergy=-4.344, Occupation=0, Symmetry=b2g
CubeName=PTCDA_MO_102, OrbitalName=LUMO+1, OrbitalEnergy=-2.949, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_103, OrbitalName=LUMO+2, OrbitalEnergy=-2.947, Occupation=0, Symmetry=au
CubeName=PTCDA_MO_104, OrbitalName=LUMO+3, OrbitalEnergy=-2.422, Occupation=0, Symmetry=b1u
moleculeID=69
ShortName=DBBA, FullName=diboromo-bianthracen, Formula=Br2C28H16, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.88, EA=2.64, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/DBBA/charge0mult1/
CubeName=DBBA_MO_116, OrbitalName=HOMO-11, OrbitalEnergy=-7.406, Occupation=2, Symmetry=b1
CubeName=DBBA_MO_117, OrbitalName=HOMO-10, OrbitalEnergy=-7.406, Occupation=2, Symmetry=b3
CubeName=DBBA_MO_118, OrbitalName=HOMO-9, OrbitalEnergy=-6.849, Occupation=2, Symmetry=b1
CubeName=DBBA_MO_119, OrbitalName=HOMO-8, OrbitalEnergy=-6.849, Occupation=2, Symmetry=b3
CubeName=DBBA_MO_120, OrbitalName=HOMO-7, OrbitalEnergy=-6.615, Occupation=2, Symmetry=b3
CubeName=DBBA_MO_121, OrbitalName=HOMO-6, OrbitalEnergy=-6.615, Occupation=2, Symmetry=b1
CubeName=DBBA_MO_122, OrbitalName=HOMO-5, OrbitalEnergy=-6.497, Occupation=2, Symmetry=a1
CubeName=DBBA_MO_123, OrbitalName=HOMO-4, OrbitalEnergy=-6.271, Occupation=2, Symmetry=b2
CubeName=DBBA_MO_124, OrbitalName=HOMO-3, OrbitalEnergy=-6.179, Occupation=2, Symmetry=a1
CubeName=DBBA_MO_125, OrbitalName=HOMO-2, OrbitalEnergy=-6.078, Occupation=2, Symmetry=b2
CubeName=DBBA_MO_126, OrbitalName=HOMO-1, OrbitalEnergy=-4.884, Occupation=2, Symmetry=b1
CubeName=DBBA_MO_127, OrbitalName=HOMO, OrbitalEnergy=-4.884, Occupation=2, Symmetry=b3
CubeName=DBBA_MO_128, OrbitalName=LUMO, OrbitalEnergy=-2.637, Occupation=0, Symmetry=b1
CubeName=DBBA_MO_129, OrbitalName=LUMO+1, OrbitalEnergy=-2.637, Occupation=0, Symmetry=b3
CubeName=DBBA_MO_130, OrbitalName=LUMO+2, OrbitalEnergy=-1.429, Occupation=0, Symmetry=a1
CubeName=DBBA_MO_131, OrbitalName=LUMO+3, OrbitalEnergy=-1.234, Occupation=0, Symmetry=b2
moleculeID=70
ShortName=quinacridone, FullName=quinacridone, Formula=C20H12N2O2, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.68, EA=2.74, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/quinacridone/charge0mult1/
CubeName=quinacridone_MO_70, OrbitalName=HOMO-11, OrbitalEnergy=-8.553, Occupation=2, Symmetry=ag
CubeName=quinacridone_MO_71, OrbitalName=HOMO-10, OrbitalEnergy=-8.382, Occupation=2, Symmetry=bu
CubeName=quinacridone_MO_72, OrbitalName=HOMO-9, OrbitalEnergy=-8.307, Occupation=2, Symmetry=ag
CubeName=quinacridone_MO_73, OrbitalName=HOMO-8, OrbitalEnergy=-7.596, Occupation=2, Symmetry=au
CubeName=quinacridone_MO_74, OrbitalName=HOMO-7, OrbitalEnergy=-6.579, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_75, OrbitalName=HOMO-6, OrbitalEnergy=-6.339, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_76, OrbitalName=HOMO-5, OrbitalEnergy=-6.281, Occupation=2, Symmetry=au
CubeName=quinacridone_MO_77, OrbitalName=HOMO-4, OrbitalEnergy=-6.230, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_78, OrbitalName=HOMO-3, OrbitalEnergy=-5.520, Occupation=2, Symmetry=au
CubeName=quinacridone_MO_79, OrbitalName=HOMO-2, OrbitalEnergy=-5.288, Occupation=2, Symmetry=ag
CubeName=quinacridone_MO_80, OrbitalName=HOMO-1, OrbitalEnergy=-5.207, Occupation=2, Symmetry=bu
CubeName=quinacridone_MO_81, OrbitalName=HOMO, OrbitalEnergy=-4.679, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_82, OrbitalName=LUMO, OrbitalEnergy=-2.739, Occupation=0, Symmetry=au
CubeName=quinacridone_MO_83, OrbitalName=LUMO+1, OrbitalEnergy=-1.775, Occupation=0, Symmetry=bg
CubeName=quinacridone_MO_84, OrbitalName=LUMO+2, OrbitalEnergy=-1.380, Occupation=0, Symmetry=au
CubeName=quinacridone_MO_85, OrbitalName=LUMO+3, OrbitalEnergy=-0.927, Occupation=0, Symmetry=au
moleculeID=71
ShortName=DHTAP, FullName=dihydro-tetraaza-pen, Formula=C18H12N4, Orientation=zy, Charge=0, MagneticMoment=0, IP=4.26, EA=2.42, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/DHTAP/charge0mult1/
CubeName=DHTAP_MO_63, OrbitalName=HOMO-11, OrbitalEnergy=-8.224, Occupation=2, Symmetry=b2
CubeName=DHTAP_MO_64, OrbitalName=HOMO-10, OrbitalEnergy=-8.180, Occupation=2, Symmetry=a1
CubeName=DHTAP_MO_65, OrbitalName=HOMO-9, OrbitalEnergy=-8.176, Occupation=2, Symmetry=b1
CubeName=DHTAP_MO_66, OrbitalName=HOMO-8, OrbitalEnergy=-7.942, Occupation=2, Symmetry=a2
CubeName=DHTAP_MO_67, OrbitalName=HOMO-7, OrbitalEnergy=-7.135, Occupation=2, Symmetry=b1
CubeName=DHTAP_MO_68, OrbitalName=HOMO-6, OrbitalEnergy=-6.389, Occupation=2, Symmetry=a2
CubeName=DHTAP_MO_69, OrbitalName=HOMO-5, OrbitalEnergy=-6.376, Occupation=2, Symmetry=b2
CubeName=DHTAP_MO_70, OrbitalName=HOMO-4, OrbitalEnergy=-6.065, Occupation=2, Symmetry=b1
CubeName=DHTAP_MO_71, OrbitalName=HOMO-3, OrbitalEnergy=-5.733, Occupation=2, Symmetry=a2
CubeName=DHTAP_MO_72, OrbitalName=HOMO-2, OrbitalEnergy=-4.929, Occupation=2, Symmetry=a1
CubeName=DHTAP_MO_73, OrbitalName=HOMO-1, OrbitalEnergy=-4.836, Occupation=2, Symmetry=a2
CubeName=DHTAP_MO_74, OrbitalName=HOMO, OrbitalEnergy=-4.264, Occupation=2, Symmetry=b1
CubeName=DHTAP_MO_75, OrbitalName=LUMO, OrbitalEnergy=-2.415, Occupation=0, Symmetry=b1
CubeName=DHTAP_MO_76, OrbitalName=LUMO+1, OrbitalEnergy=-1.278, Occupation=0, Symmetry=a2
CubeName=DHTAP_MO_77, OrbitalName=LUMO+2, OrbitalEnergy=-0.904, Occupation=0, Symmetry=b1
CubeName=DHTAP_MO_78, OrbitalName=LUMO+3, OrbitalEnergy=-0.443, Occupation=0, Symmetry=b1
moleculeID=72
ShortName=DHTA6b, FullName=dihydro-tetraaza-hex, Formula=C22H14N4, Orientation=zy, Charge=0, MagneticMoment=0, IP=4.44, EA=2.56, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/DHTA6b/charge0mult1/
CubeName=DHTA6b_MO_76, OrbitalName=HOMO-11, OrbitalEnergy=-8.044, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_77, OrbitalName=HOMO-10, OrbitalEnergy=-7.990, Occupation=2, Symmetry=a1
CubeName=DHTA6b_MO_78, OrbitalName=HOMO-9, OrbitalEnergy=-7.947, Occupation=2, Symmetry=b1
CubeName=DHTA6b_MO_79, OrbitalName=HOMO-8, OrbitalEnergy=-6.921, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_80, OrbitalName=HOMO-7, OrbitalEnergy=-6.803, Occupation=2, Symmetry=b1
CubeName=DHTA6b_MO_81, OrbitalName=HOMO-6, OrbitalEnergy=-6.474, Occupation=2, Symmetry=b2
CubeName=DHTA6b_MO_82, OrbitalName=HOMO-5, OrbitalEnergy=-6.081, Occupation=2, Symmetry=b1
CubeName=DHTA6b_MO_83, OrbitalName=HOMO-4, OrbitalEnergy=-6.077, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_84, OrbitalName=HOMO-3, OrbitalEnergy=-5.346, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_85, OrbitalName=HOMO-2, OrbitalEnergy=-5.024, Occupation=2, Symmetry=a1
CubeName=DHTA6b_MO_86, OrbitalName=HOMO-1, OrbitalEnergy=-4.733, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_87, OrbitalName=HOMO, OrbitalEnergy=-4.440, Occupation=2, Symmetry=b1
CubeName=DHTA6b_MO_88, OrbitalName=LUMO, OrbitalEnergy=-2.561, Occupation=0, Symmetry=b1
CubeName=DHTA6b_MO_89, OrbitalName=LUMO+1, OrbitalEnergy=-1.603, Occupation=0, Symmetry=b1
CubeName=DHTA6b_MO_90, OrbitalName=LUMO+2, OrbitalEnergy=-1.321, Occupation=0, Symmetry=a2
CubeName=DHTA6b_MO_91, OrbitalName=LUMO+3, OrbitalEnergy=-0.541, Occupation=0, Symmetry=b1
moleculeID=73
ShortName=DHTA6, FullName=dihydro-tetraaza-hex, Formula=C22H14N4, Orientation=zy, Charge=0, MagneticMoment=0, IP=4.37, EA=2.67, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/DHTA6/charge0mult1/
CubeName=DHTA6_MO_76, OrbitalName=HOMO-11, OrbitalEnergy=-7.916, Occupation=2, Symmetry=b2
CubeName=DHTA6_MO_77, OrbitalName=HOMO-10, OrbitalEnergy=-7.713, Occupation=2, Symmetry=b1
CubeName=DHTA6_MO_78, OrbitalName=HOMO-9, OrbitalEnergy=-7.625, Occupation=2, Symmetry=a1
CubeName=DHTA6_MO_79, OrbitalName=HOMO-8, OrbitalEnergy=-6.931, Occupation=2, Symmetry=b1
CubeName=DHTA6_MO_80, OrbitalName=HOMO-7, OrbitalEnergy=-6.630, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_81, OrbitalName=HOMO-6, OrbitalEnergy=-6.376, Occupation=2, Symmetry=b2
CubeName=DHTA6_MO_82, OrbitalName=HOMO-5, OrbitalEnergy=-6.292, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_83, OrbitalName=HOMO-4, OrbitalEnergy=-5.934, Occupation=2, Symmetry=b1
CubeName=DHTA6_MO_84, OrbitalName=HOMO-3, OrbitalEnergy=-5.383, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_85, OrbitalName=HOMO-2, OrbitalEnergy=-4.921, Occupation=2, Symmetry=a1
CubeName=DHTA6_MO_86, OrbitalName=HOMO-1, OrbitalEnergy=-4.427, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_87, OrbitalName=HOMO, OrbitalEnergy=-4.370, Occupation=2, Symmetry=b1
CubeName=DHTA6_MO_88, OrbitalName=LUMO, OrbitalEnergy=-2.668, Occupation=0, Symmetry=b1
CubeName=DHTA6_MO_89, OrbitalName=LUMO+1, OrbitalEnergy=-1.303, Occupation=0, Symmetry=a2
CubeName=DHTA6_MO_90, OrbitalName=LUMO+2, OrbitalEnergy=-1.144, Occupation=0, Symmetry=b1
CubeName=DHTA6_MO_91, OrbitalName=LUMO+3, OrbitalEnergy=-0.910, Occupation=0, Symmetry=b1
moleculeID=74
ShortName=DHTA7, FullName=dihydro-tetraaza-hep, Formula=C26H16N4, Orientation=zy, Charge=0, MagneticMoment=0, IP=4.45, EA=2.79, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/DHTA7/charge0mult1/
CubeName=DHTA7_MO_89, OrbitalName=HOMO-11, OrbitalEnergy=-7.697, Occupation=2, Symmetry=a1
CubeName=DHTA7_MO_90, OrbitalName=HOMO-10, OrbitalEnergy=-7.512, Occupation=2, Symmetry=b1
CubeName=DHTA7_MO_91, OrbitalName=HOMO-9, OrbitalEnergy=-6.990, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_92, OrbitalName=HOMO-8, OrbitalEnergy=-6.675, Occupation=2, Symmetry=b1
CubeName=DHTA7_MO_93, OrbitalName=HOMO-7, OrbitalEnergy=-6.612, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_94, OrbitalName=HOMO-6, OrbitalEnergy=-6.463, Occupation=2, Symmetry=b2
CubeName=DHTA7_MO_95, OrbitalName=HOMO-5, OrbitalEnergy=-5.979, Occupation=2, Symmetry=b1
CubeName=DHTA7_MO_96, OrbitalName=HOMO-4, OrbitalEnergy=-5.804, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_97, OrbitalName=HOMO-3, OrbitalEnergy=-5.074, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_98, OrbitalName=HOMO-2, OrbitalEnergy=-5.006, Occupation=2, Symmetry=a1
CubeName=DHTA7_MO_99, OrbitalName=HOMO-1, OrbitalEnergy=-4.526, Occupation=2, Symmetry=b1
CubeName=DHTA7_MO_100, OrbitalName=HOMO, OrbitalEnergy=-4.454, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_101, OrbitalName=LUMO, OrbitalEnergy=-2.794, Occupation=0, Symmetry=b1
CubeName=DHTA7_MO_102, OrbitalName=LUMO+1, OrbitalEnergy=-1.694, Occupation=0, Symmetry=b1
CubeName=DHTA7_MO_103, OrbitalName=LUMO+2, OrbitalEnergy=-1.335, Occupation=0, Symmetry=a2
CubeName=DHTA7_MO_104, OrbitalName=LUMO+3, OrbitalEnergy=-1.135, Occupation=0, Symmetry=b1
moleculeID=75
ShortName=H2Pc, FullName=H2-phthalocyanine, Formula=C32H18N8, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.70, EA=3.27, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/H2Pc/charge0mult1/
CubeName=H2Pc_MO_122, OrbitalName=HOMO-11, OrbitalEnergy=-6.383, Occupation=2, Symmetry=b1u
CubeName=H2Pc_MO_123, OrbitalName=HOMO-10, OrbitalEnergy=-6.337, Occupation=2, Symmetry=b2u
CubeName=H2Pc_MO_124, OrbitalName=HOMO-9, OrbitalEnergy=-6.337, Occupation=2, Symmetry=b2g
CubeName=H2Pc_MO_125, OrbitalName=HOMO-8, OrbitalEnergy=-6.334, Occupation=2, Symmetry=b3g
CubeName=H2Pc_MO_126, OrbitalName=HOMO-7, OrbitalEnergy=-6.244, Occupation=2, Symmetry=au
CubeName=H2Pc_MO_127, OrbitalName=HOMO-6, OrbitalEnergy=-6.211, Occupation=2, Symmetry=b3u
CubeName=H2Pc_MO_128, OrbitalName=HOMO-5, OrbitalEnergy=-6.154, Occupation=2, Symmetry=b1u
CubeName=H2Pc_MO_129, OrbitalName=HOMO-4, OrbitalEnergy=-6.150, Occupation=2, Symmetry=b3g
CubeName=H2Pc_MO_130, OrbitalName=HOMO-3, OrbitalEnergy=-5.885, Occupation=2, Symmetry=b1g
CubeName=H2Pc_MO_131, OrbitalName=HOMO-2, OrbitalEnergy=-5.834, Occupation=2, Symmetry=b2g
CubeName=H2Pc_MO_132, OrbitalName=HOMO-1, OrbitalEnergy=-5.801, Occupation=2, Symmetry=b1u
CubeName=H2Pc_MO_133, OrbitalName=HOMO, OrbitalEnergy=-4.697, Occupation=2, Symmetry=au
CubeName=H2Pc_MO_134, OrbitalName=LUMO, OrbitalEnergy=-3.268, Occupation=0, Symmetry=b3g
CubeName=H2Pc_MO_135, OrbitalName=LUMO+1, OrbitalEnergy=-3.239, Occupation=0, Symmetry=b2g
CubeName=H2Pc_MO_136, OrbitalName=LUMO+2, OrbitalEnergy=-1.803, Occupation=0, Symmetry=au
CubeName=H2Pc_MO_137, OrbitalName=LUMO+3, OrbitalEnergy=-1.643, Occupation=0, Symmetry=b1u
moleculeID=76
ShortName=FePc, FullName=Fe-phthalocyanine, Formula=FeC32H16N8, Orientation=xy, Charge=0, MagneticMoment=2, IP=3.93, EA=3.55, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=32, PathToCubefiles=PBE/FePc/charge0mult3/
CubeName=FePc_MO_alpha_135, OrbitalName=HOMO-11alpha, OrbitalEnergy=-6.335, Occupation=1, Symmetry=eu
CubeName=FePc_MO_alpha_136, OrbitalName=HOMO-10alpha, OrbitalEnergy=-6.286, Occupation=1, Symmetry=b1u
CubeName=FePc_MO_alpha_137, OrbitalName=HOMO-9alpha, OrbitalEnergy=-6.263, Occupation=1, Symmetry=eg
CubeName=FePc_MO_alpha_138, OrbitalName=HOMO-8alpha, OrbitalEnergy=-6.263, Occupation=1, Symmetry=eg
CubeName=FePc_MO_alpha_139, OrbitalName=HOMO-7alpha, OrbitalEnergy=-6.163, Occupation=1, Symmetry=a2u
CubeName=FePc_MO_alpha_140, OrbitalName=HOMO-6alpha, OrbitalEnergy=-6.158, Occupation=1, Symmetry=b2g
CubeName=FePc_MO_alpha_141, OrbitalName=HOMO-5alpha, OrbitalEnergy=-6.067, Occupation=1, Symmetry=b2u
CubeName=FePc_MO_alpha_142, OrbitalName=HOMO-4alpha, OrbitalEnergy=-5.209, Occupation=1, Symmetry=eg
CubeName=FePc_MO_alpha_143, OrbitalName=HOMO-3alpha, OrbitalEnergy=-5.209, Occupation=1, Symmetry=eg
CubeName=FePc_MO_alpha_144, OrbitalName=HOMO-2alpha, OrbitalEnergy=-4.894, Occupation=1, Symmetry=b2g
CubeName=FePc_MO_alpha_145, OrbitalName=HOMO-1alpha, OrbitalEnergy=-4.708, Occupation=1, Symmetry=a1g
CubeName=FePc_MO_alpha_146, OrbitalName=HOMOalpha, OrbitalEnergy=-4.700, Occupation=1, Symmetry=a1u
CubeName=FePc_MO_alpha_147, OrbitalName=LUMOalpha, OrbitalEnergy=-3.132, Occupation=0, Symmetry=eg
CubeName=FePc_MO_alpha_148, OrbitalName=LUMO+1alpha, OrbitalEnergy=-3.132, Occupation=0, Symmetry=eg
CubeName=FePc_MO_alpha_149, OrbitalName=LUMO+2alpha, OrbitalEnergy=-1.839, Occupation=0, Symmetry=b1g
CubeName=FePc_MO_alpha_150, OrbitalName=LUMO+3alpha, OrbitalEnergy=-1.791, Occupation=0, Symmetry=b1u
CubeName=FePc_MO_beta_133, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.342, Occupation=1, Symmetry=eu
CubeName=FePc_MO_beta_134, OrbitalName=HOMO-10beta, OrbitalEnergy=-6.272, Occupation=1, Symmetry=eg
CubeName=FePc_MO_beta_135, OrbitalName=HOMO-9beta, OrbitalEnergy=-6.272, Occupation=1, Symmetry=eg
CubeName=FePc_MO_beta_136, OrbitalName=HOMO-8beta, OrbitalEnergy=-6.270, Occupation=1, Symmetry=b1u
CubeName=FePc_MO_beta_137, OrbitalName=HOMO-7beta, OrbitalEnergy=-6.243, Occupation=1, Symmetry=eg
CubeName=FePc_MO_beta_138, OrbitalName=HOMO-6beta, OrbitalEnergy=-6.243, Occupation=1, Symmetry=eg
CubeName=FePc_MO_beta_139, OrbitalName=HOMO-5beta, OrbitalEnergy=-6.159, Occupation=1, Symmetry=a2u
CubeName=FePc_MO_beta_140, OrbitalName=HOMO-4beta, OrbitalEnergy=-6.065, Occupation=1, Symmetry=b2u
CubeName=FePc_MO_beta_141, OrbitalName=HOMO-3beta, OrbitalEnergy=-6.055, Occupation=1, Symmetry=b2g
CubeName=FePc_MO_beta_142, OrbitalName=HOMO-2beta, OrbitalEnergy=-4.641, Occupation=1, Symmetry=a1u
CubeName=FePc_MO_beta_143, OrbitalName=HOMO-1beta, OrbitalEnergy=-3.964, Occupation=1, Symmetry=b2g
CubeName=FePc_MO_beta_144, OrbitalName=HOMObeta, OrbitalEnergy=-3.929, Occupation=1, Symmetry=a1g
CubeName=FePc_MO_beta_145, OrbitalName=LUMObeta, OrbitalEnergy=-3.553, Occupation=0, Symmetry=eg
CubeName=FePc_MO_beta_146, OrbitalName=LUMO+1beta, OrbitalEnergy=-3.553, Occupation=0, Symmetry=eg
CubeName=FePc_MO_beta_147, OrbitalName=LUMO+2beta, OrbitalEnergy=-2.346, Occupation=0, Symmetry=eg
CubeName=FePc_MO_beta_148, OrbitalName=LUMO+3beta, OrbitalEnergy=-2.346, Occupation=0, Symmetry=eg
moleculeID=77
ShortName=CoPc, FullName=Co-phthalocyanine, Formula=CoC32H16N8, Orientation=xy, Charge=0, MagneticMoment=1, IP=4.63, EA=4.24, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=32, PathToCubefiles=PBE/CoPc/charge0mult2/
CubeName=CoPc_MO_alpha_135, OrbitalName=HOMO-11alpha, OrbitalEnergy=-6.467, Occupation=1, Symmetry=b2g
CubeName=CoPc_MO_alpha_136, OrbitalName=HOMO-10alpha, OrbitalEnergy=-6.372, Occupation=1, Symmetry=eu
CubeName=CoPc_MO_alpha_137, OrbitalName=HOMO-9alpha, OrbitalEnergy=-6.372, Occupation=1, Symmetry=eu
CubeName=CoPc_MO_alpha_138, OrbitalName=HOMO-8alpha, OrbitalEnergy=-6.222, Occupation=1, Symmetry=b1u
CubeName=CoPc_MO_alpha_139, OrbitalName=HOMO-7alpha, OrbitalEnergy=-6.204, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_140, OrbitalName=HOMO-6alpha, OrbitalEnergy=-6.204, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_141, OrbitalName=HOMO-5alpha, OrbitalEnergy=-6.135, Occupation=1, Symmetry=a2u
CubeName=CoPc_MO_alpha_142, OrbitalName=HOMO-4alpha, OrbitalEnergy=-6.070, Occupation=1, Symmetry=b2u
CubeName=CoPc_MO_alpha_143, OrbitalName=HOMO-3alpha, OrbitalEnergy=-5.472, Occupation=1, Symmetry=b2g
CubeName=CoPc_MO_alpha_144, OrbitalName=HOMO-2alpha, OrbitalEnergy=-5.223, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_145, OrbitalName=HOMO-1alpha, OrbitalEnergy=-5.223, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_146, OrbitalName=HOMOalpha, OrbitalEnergy=-4.632, Occupation=1, Symmetry=a1u
CubeName=CoPc_MO_alpha_147, OrbitalName=LUMOalpha, OrbitalEnergy=-3.121, Occupation=0, Symmetry=eg
CubeName=CoPc_MO_alpha_148, OrbitalName=LUMO+1alpha, OrbitalEnergy=-3.121, Occupation=0, Symmetry=eg
CubeName=CoPc_MO_alpha_149, OrbitalName=LUMO+2alpha, OrbitalEnergy=-2.657, Occupation=0, Symmetry=b1g
CubeName=CoPc_MO_alpha_150, OrbitalName=LUMO+3alpha, OrbitalEnergy=-1.728, Occupation=0, Symmetry=b1u
CubeName=CoPc_MO_beta_134, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.375, Occupation=1, Symmetry=eu
CubeName=CoPc_MO_beta_135, OrbitalName=HOMO-10beta, OrbitalEnergy=-6.375, Occupation=1, Symmetry=eu
CubeName=CoPc_MO_beta_136, OrbitalName=HOMO-9beta, OrbitalEnergy=-6.249, Occupation=1, Symmetry=b2g
CubeName=CoPc_MO_beta_137, OrbitalName=HOMO-8beta, OrbitalEnergy=-6.226, Occupation=1, Symmetry=b1u
CubeName=CoPc_MO_beta_138, OrbitalName=HOMO-7beta, OrbitalEnergy=-6.208, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_beta_139, OrbitalName=HOMO-6beta, OrbitalEnergy=-6.208, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_beta_140, OrbitalName=HOMO-5beta, OrbitalEnergy=-6.138, Occupation=1, Symmetry=a2u
CubeName=CoPc_MO_beta_141, OrbitalName=HOMO-4beta, OrbitalEnergy=-6.075, Occupation=1, Symmetry=b2u
CubeName=CoPc_MO_beta_142, OrbitalName=HOMO-3beta, OrbitalEnergy=-5.058, Occupation=1, Symmetry=b2g
CubeName=CoPc_MO_beta_143, OrbitalName=HOMO-2beta, OrbitalEnergy=-4.820, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_beta_144, OrbitalName=HOMO-1beta, OrbitalEnergy=-4.820, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_beta_145, OrbitalName=HOMObeta, OrbitalEnergy=-4.649, Occupation=1, Symmetry=a1u
CubeName=CoPc_MO_beta_146, OrbitalName=LUMObeta, OrbitalEnergy=-4.239, Occupation=0, Symmetry=a1g
CubeName=CoPc_MO_beta_147, OrbitalName=LUMO+1beta, OrbitalEnergy=-3.091, Occupation=0, Symmetry=eg
CubeName=CoPc_MO_beta_148, OrbitalName=LUMO+2beta, OrbitalEnergy=-3.091, Occupation=0, Symmetry=eg
CubeName=CoPc_MO_beta_149, OrbitalName=LUMO+3beta, OrbitalEnergy=-2.012, Occupation=0, Symmetry=b1g
moleculeID=78
ShortName=NiPc, FullName=Ni-phthalocyanine, Formula=NiC32H16N8, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.66, EA=3.14, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/NiPc/charge0mult1/
CubeName=NiPc_MO_135, OrbitalName=HOMO-11, OrbitalEnergy=-6.440, Occupation=2, Symmetry=eu
CubeName=NiPc_MO_136, OrbitalName=HOMO-10, OrbitalEnergy=-6.440, Occupation=2, Symmetry=eu
CubeName=NiPc_MO_137, OrbitalName=HOMO-9, OrbitalEnergy=-6.255, Occupation=2, Symmetry=b1u
CubeName=NiPc_MO_138, OrbitalName=HOMO-8, OrbitalEnergy=-6.237, Occupation=2, Symmetry=eg
CubeName=NiPc_MO_139, OrbitalName=HOMO-7, OrbitalEnergy=-6.237, Occupation=2, Symmetry=eg
CubeName=NiPc_MO_140, OrbitalName=HOMO-6, OrbitalEnergy=-6.168, Occupation=2, Symmetry=a2u
CubeName=NiPc_MO_141, OrbitalName=HOMO-5, OrbitalEnergy=-6.105, Occupation=2, Symmetry=b2u
CubeName=NiPc_MO_142, OrbitalName=HOMO-4, OrbitalEnergy=-5.716, Occupation=2, Symmetry=b2g
CubeName=NiPc_MO_143, OrbitalName=HOMO-3, OrbitalEnergy=-5.227, Occupation=2, Symmetry=a1g
CubeName=NiPc_MO_144, OrbitalName=HOMO-2, OrbitalEnergy=-5.092, Occupation=2, Symmetry=eg
CubeName=NiPc_MO_145, OrbitalName=HOMO-1, OrbitalEnergy=-5.092, Occupation=2, Symmetry=eg
CubeName=NiPc_MO_146, OrbitalName=HOMO, OrbitalEnergy=-4.663, Occupation=2, Symmetry=a1u
CubeName=NiPc_MO_147, OrbitalName=LUMO, OrbitalEnergy=-3.143, Occupation=0, Symmetry=eg
CubeName=NiPc_MO_148, OrbitalName=LUMO+1, OrbitalEnergy=-3.143, Occupation=0, Symmetry=eg
CubeName=NiPc_MO_149, OrbitalName=LUMO+2, OrbitalEnergy=-3.091, Occupation=0, Symmetry=b1g
CubeName=NiPc_MO_150, OrbitalName=LUMO+3, OrbitalEnergy=-1.746, Occupation=0, Symmetry=b1u
moleculeID=79
ShortName=CuPc, FullName=Cu-phthalocyanine, Formula=CuC32H16N8, Orientation=xy, Charge=0, MagneticMoment=1, IP=4.47, EA=3.31, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=32, PathToCubefiles=PBE/CuPc/charge0mult2/
CubeName=CuPc_MO_alpha_136, OrbitalName=HOMO-11alpha, OrbitalEnergy=-6.341, Occupation=1, Symmetry=eu
CubeName=CuPc_MO_alpha_137, OrbitalName=HOMO-10alpha, OrbitalEnergy=-6.341, Occupation=1, Symmetry=eu
CubeName=CuPc_MO_alpha_138, OrbitalName=HOMO-9alpha, OrbitalEnergy=-6.250, Occupation=1, Symmetry=b1u
CubeName=CuPc_MO_alpha_139, OrbitalName=HOMO-8alpha, OrbitalEnergy=-6.230, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_alpha_140, OrbitalName=HOMO-7alpha, OrbitalEnergy=-6.230, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_alpha_141, OrbitalName=HOMO-6alpha, OrbitalEnergy=-6.148, Occupation=1, Symmetry=a2u
CubeName=CuPc_MO_alpha_142, OrbitalName=HOMO-5alpha, OrbitalEnergy=-6.052, Occupation=1, Symmetry=b2u
CubeName=CuPc_MO_alpha_143, OrbitalName=HOMO-4alpha, OrbitalEnergy=-5.846, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_alpha_144, OrbitalName=HOMO-3alpha, OrbitalEnergy=-5.846, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_alpha_145, OrbitalName=HOMO-2alpha, OrbitalEnergy=-5.811, Occupation=1, Symmetry=b2g
CubeName=CuPc_MO_alpha_146, OrbitalName=HOMO-1alpha, OrbitalEnergy=-4.661, Occupation=1, Symmetry=a1u
CubeName=CuPc_MO_alpha_147, OrbitalName=HOMOalpha, OrbitalEnergy=-4.474, Occupation=1, Symmetry=b1g
CubeName=CuPc_MO_alpha_148, OrbitalName=LUMOalpha, OrbitalEnergy=-3.192, Occupation=0, Symmetry=eg
CubeName=CuPc_MO_alpha_149, OrbitalName=LUMO+1alpha, OrbitalEnergy=-3.192, Occupation=0, Symmetry=eg
CubeName=CuPc_MO_alpha_150, OrbitalName=LUMO+2alpha, OrbitalEnergy=-1.767, Occupation=0, Symmetry=b1u
CubeName=CuPc_MO_alpha_151, OrbitalName=LUMO+3alpha, OrbitalEnergy=-1.626, Occupation=0, Symmetry=b2u
CubeName=CuPc_MO_beta_135, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.347, Occupation=1, Symmetry=a2u
CubeName=CuPc_MO_beta_136, OrbitalName=HOMO-10beta, OrbitalEnergy=-6.323, Occupation=1, Symmetry=eu
CubeName=CuPc_MO_beta_137, OrbitalName=HOMO-9beta, OrbitalEnergy=-6.323, Occupation=1, Symmetry=eu
CubeName=CuPc_MO_beta_138, OrbitalName=HOMO-8beta, OrbitalEnergy=-6.251, Occupation=1, Symmetry=b1u
CubeName=CuPc_MO_beta_139, OrbitalName=HOMO-7beta, OrbitalEnergy=-6.230, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_beta_140, OrbitalName=HOMO-6beta, OrbitalEnergy=-6.230, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_beta_141, OrbitalName=HOMO-5beta, OrbitalEnergy=-6.144, Occupation=1, Symmetry=a2u
CubeName=CuPc_MO_beta_142, OrbitalName=HOMO-4beta, OrbitalEnergy=-6.027, Occupation=1, Symmetry=b2u
CubeName=CuPc_MO_beta_143, OrbitalName=HOMO-3beta, OrbitalEnergy=-5.775, Occupation=1, Symmetry=b2g
CubeName=CuPc_MO_beta_144, OrbitalName=HOMO-2beta, OrbitalEnergy=-5.700, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_beta_145, OrbitalName=HOMO-1beta, OrbitalEnergy=-5.700, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_beta_146, OrbitalName=HOMObeta, OrbitalEnergy=-4.667, Occupation=1, Symmetry=a1u
CubeName=CuPc_MO_beta_147, OrbitalName=LUMObeta, OrbitalEnergy=-3.313, Occupation=0, Symmetry=b1g
CubeName=CuPc_MO_beta_148, OrbitalName=LUMO+1beta, OrbitalEnergy=-3.171, Occupation=0, Symmetry=eg
CubeName=CuPc_MO_beta_149, OrbitalName=LUMO+2beta, OrbitalEnergy=-3.171, Occupation=0, Symmetry=eg
CubeName=CuPc_MO_beta_150, OrbitalName=LUMO+3beta, OrbitalEnergy=-1.766, Occupation=0, Symmetry=b1u
moleculeID=80
ShortName=H2porphin, FullName=H2-porphine, Formula=C20H14N4, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.66, EA=2.71, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/H2porphin/charge0mult1/
CubeName=H2porphin_MO_70, OrbitalName=HOMO-11, OrbitalEnergy=-8.556, Occupation=2, Symmetry=b2u
CubeName=H2porphin_MO_71, OrbitalName=HOMO-10, OrbitalEnergy=-7.820, Occupation=2, Symmetry=au
CubeName=H2porphin_MO_72, OrbitalName=HOMO-9, OrbitalEnergy=-6.901, Occupation=2, Symmetry=b2g
CubeName=H2porphin_MO_73, OrbitalName=HOMO-8, OrbitalEnergy=-6.697, Occupation=2, Symmetry=b3g
CubeName=H2porphin_MO_74, OrbitalName=HOMO-7, OrbitalEnergy=-6.301, Occupation=2, Symmetry=b1u
CubeName=H2porphin_MO_75, OrbitalName=HOMO-6, OrbitalEnergy=-6.240, Occupation=2, Symmetry=b3g
CubeName=H2porphin_MO_76, OrbitalName=HOMO-5, OrbitalEnergy=-6.000, Occupation=2, Symmetry=ag
CubeName=H2porphin_MO_77, OrbitalName=HOMO-4, OrbitalEnergy=-5.987, Occupation=2, Symmetry=b3u
CubeName=H2porphin_MO_78, OrbitalName=HOMO-3, OrbitalEnergy=-5.653, Occupation=2, Symmetry=b1u
CubeName=H2porphin_MO_79, OrbitalName=HOMO-2, OrbitalEnergy=-5.522, Occupation=2, Symmetry=b2g
CubeName=H2porphin_MO_80, OrbitalName=HOMO-1, OrbitalEnergy=-4.903, Occupation=2, Symmetry=au
CubeName=H2porphin_MO_81, OrbitalName=HOMO, OrbitalEnergy=-4.655, Occupation=2, Symmetry=b1u
CubeName=H2porphin_MO_82, OrbitalName=LUMO, OrbitalEnergy=-2.705, Occupation=0, Symmetry=b2g
CubeName=H2porphin_MO_83, OrbitalName=LUMO+1, OrbitalEnergy=-2.692, Occupation=0, Symmetry=b3g
CubeName=H2porphin_MO_84, OrbitalName=LUMO+2, OrbitalEnergy=-1.370, Occupation=0, Symmetry=au
CubeName=H2porphin_MO_85, OrbitalName=LUMO+3, OrbitalEnergy=0.426, Occupation=0, Symmetry=b1u
moleculeID=81
ShortName=H2TPP, FullName=H2-tetraphenyl-porph, Formula=C44H30N4, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.45, EA=2.64, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/H2TPP/charge0mult1/
CubeName=H2TPP_MO_150, OrbitalName=HOMO-11, OrbitalEnergy=-6.065, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_151, OrbitalName=HOMO-10, OrbitalEnergy=-6.035, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_152, OrbitalName=HOMO-9, OrbitalEnergy=-6.033, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_153, OrbitalName=HOMO-8, OrbitalEnergy=-6.016, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_154, OrbitalName=HOMO-7, OrbitalEnergy=-5.948, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_155, OrbitalName=HOMO-6, OrbitalEnergy=-5.928, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_156, OrbitalName=HOMO-5, OrbitalEnergy=-5.891, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_157, OrbitalName=HOMO-4, OrbitalEnergy=-5.852, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_158, OrbitalName=HOMO-3, OrbitalEnergy=-5.476, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_159, OrbitalName=HOMO-2, OrbitalEnergy=-5.374, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_160, OrbitalName=HOMO-1, OrbitalEnergy=-4.797, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_161, OrbitalName=HOMO, OrbitalEnergy=-4.449, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_162, OrbitalName=LUMO, OrbitalEnergy=-2.645, Occupation=0, Symmetry=b3
CubeName=H2TPP_MO_163, OrbitalName=LUMO+1, OrbitalEnergy=-2.641, Occupation=0, Symmetry=b2
CubeName=H2TPP_MO_164, OrbitalName=LUMO+2, OrbitalEnergy=-1.346, Occupation=0, Symmetry=a1
CubeName=H2TPP_MO_165, OrbitalName=LUMO+3, OrbitalEnergy=-0.901, Occupation=0, Symmetry=a1
moleculeID=82
ShortName=MgTPP, FullName=Mg-tetraphenyl-porph, Formula=MgC44H28N4, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.46, EA=2.60, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/MgTPP/charge0mult1/
CubeName=MgTPP_MO_155, OrbitalName=HOMO-11, OrbitalEnergy=-6.062, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_156, OrbitalName=HOMO-10, OrbitalEnergy=-6.062, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_157, OrbitalName=HOMO-9, OrbitalEnergy=-6.024, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_158, OrbitalName=HOMO-8, OrbitalEnergy=-5.981, Occupation=2, Symmetry=b1
CubeName=MgTPP_MO_159, OrbitalName=HOMO-7, OrbitalEnergy=-5.919, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_160, OrbitalName=HOMO-6, OrbitalEnergy=-5.903, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_161, OrbitalName=HOMO-5, OrbitalEnergy=-5.903, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_162, OrbitalName=HOMO-4, OrbitalEnergy=-5.640, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_163, OrbitalName=HOMO-3, OrbitalEnergy=-5.640, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_164, OrbitalName=HOMO-2, OrbitalEnergy=-5.556, Occupation=2, Symmetry=b2
CubeName=MgTPP_MO_165, OrbitalName=HOMO-1, OrbitalEnergy=-4.732, Occupation=2, Symmetry=a1
CubeName=MgTPP_MO_166, OrbitalName=HOMO, OrbitalEnergy=-4.459, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_167, OrbitalName=LUMO, OrbitalEnergy=-2.596, Occupation=0, Symmetry=e
CubeName=MgTPP_MO_168, OrbitalName=LUMO+1, OrbitalEnergy=-2.596, Occupation=0, Symmetry=e
CubeName=MgTPP_MO_169, OrbitalName=LUMO+2, OrbitalEnergy=-1.317, Occupation=0, Symmetry=b1
CubeName=MgTPP_MO_170, OrbitalName=LUMO+3, OrbitalEnergy=-0.866, Occupation=0, Symmetry=b1
moleculeID=83
ShortName=TCNQ, FullName=tetracyanoquinodimet, Formula=C12H4N4, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.72, EA=5.21, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/TCNQ/charge0mult1/
CubeName=TCNQ_MO_41, OrbitalName=HOMO-11, OrbitalEnergy=-9.492, Occupation=2, Symmetry=b2u
CubeName=TCNQ_MO_42, OrbitalName=HOMO-10, OrbitalEnergy=-9.329, Occupation=2, Symmetry=b1g
CubeName=TCNQ_MO_43, OrbitalName=HOMO-9, OrbitalEnergy=-9.311, Occupation=2, Symmetry=b3u
CubeName=TCNQ_MO_44, OrbitalName=HOMO-8, OrbitalEnergy=-9.202, Occupation=2, Symmetry=b2g
CubeName=TCNQ_MO_45, OrbitalName=HOMO-7, OrbitalEnergy=-9.201, Occupation=2, Symmetry=ag
CubeName=TCNQ_MO_46, OrbitalName=HOMO-6, OrbitalEnergy=-9.196, Occupation=2, Symmetry=au
CubeName=TCNQ_MO_47, OrbitalName=HOMO-5, OrbitalEnergy=-9.128, Occupation=2, Symmetry=b2u
CubeName=TCNQ_MO_48, OrbitalName=HOMO-4, OrbitalEnergy=-8.881, Occupation=2, Symmetry=b3u
CubeName=TCNQ_MO_49, OrbitalName=HOMO-3, OrbitalEnergy=-8.841, Occupation=2, Symmetry=b1g
CubeName=TCNQ_MO_50, OrbitalName=HOMO-2, OrbitalEnergy=-8.474, Occupation=2, Symmetry=b3g
CubeName=TCNQ_MO_51, OrbitalName=HOMO-1, OrbitalEnergy=-8.041, Occupation=2, Symmetry=b2g
CubeName=TCNQ_MO_52, OrbitalName=HOMO, OrbitalEnergy=-6.716, Occupation=2, Symmetry=b1u
CubeName=TCNQ_MO_53, OrbitalName=LUMO, OrbitalEnergy=-5.209, Occupation=0, Symmetry=b3g
CubeName=TCNQ_MO_54, OrbitalName=LUMO+1, OrbitalEnergy=-2.487, Occupation=0, Symmetry=au
CubeName=TCNQ_MO_55, OrbitalName=LUMO+2, OrbitalEnergy=-2.471, Occupation=0, Symmetry=b1u
CubeName=TCNQ_MO_56, OrbitalName=LUMO+3, OrbitalEnergy=-1.864, Occupation=0, Symmetry=ag
moleculeID=84
ShortName=phenazine, FullName=phenazine, Formula=C12H8N2, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.36, EA=3.03, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/phenazine/charge0mult1/
CubeName=phenazine_MO_36, OrbitalName=HOMO-11, OrbitalEnergy=-9.353, Occupation=2, Symmetry=b3u
CubeName=phenazine_MO_37, OrbitalName=HOMO-10, OrbitalEnergy=-9.049, Occupation=2, Symmetry=b3g
CubeName=phenazine_MO_38, OrbitalName=HOMO-9, OrbitalEnergy=-8.926, Occupation=2, Symmetry=ag
CubeName=phenazine_MO_39, OrbitalName=HOMO-8, OrbitalEnergy=-8.465, Occupation=2, Symmetry=b2u
CubeName=phenazine_MO_40, OrbitalName=HOMO-7, OrbitalEnergy=-8.453, Occupation=2, Symmetry=b2g
CubeName=phenazine_MO_41, OrbitalName=HOMO-6, OrbitalEnergy=-8.451, Occupation=2, Symmetry=b1g
CubeName=phenazine_MO_42, OrbitalName=HOMO-5, OrbitalEnergy=-7.856, Occupation=2, Symmetry=b1u
CubeName=phenazine_MO_43, OrbitalName=HOMO-4, OrbitalEnergy=-6.847, Occupation=2, Symmetry=b3u
CubeName=phenazine_MO_44, OrbitalName=HOMO-3, OrbitalEnergy=-6.450, Occupation=2, Symmetry=au
CubeName=phenazine_MO_45, OrbitalName=HOMO-2, OrbitalEnergy=-6.226, Occupation=2, Symmetry=b3g
CubeName=phenazine_MO_46, OrbitalName=HOMO-1, OrbitalEnergy=-5.442, Occupation=2, Symmetry=b2g
CubeName=phenazine_MO_47, OrbitalName=HOMO, OrbitalEnergy=-5.364, Occupation=2, Symmetry=ag
CubeName=phenazine_MO_48, OrbitalName=LUMO, OrbitalEnergy=-3.026, Occupation=0, Symmetry=b1u
CubeName=phenazine_MO_49, OrbitalName=LUMO+1, OrbitalEnergy=-1.375, Occupation=0, Symmetry=au
CubeName=phenazine_MO_50, OrbitalName=LUMO+2, OrbitalEnergy=-0.864, Occupation=0, Symmetry=b3g
CubeName=phenazine_MO_51, OrbitalName=LUMO+3, OrbitalEnergy=-0.352, Occupation=0, Symmetry=b1u
moleculeID=85
ShortName=1P, FullName=benzene, Formula=C6H6, Orientation=xy, Charge=0, MagneticMoment=0, IP=6.59, EA=0.15, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/1P/charge0mult1/
CubeName=1P_MO_10, OrbitalName=HOMO-11, OrbitalEnergy=-16.340, Occupation=2, Symmetry=e2g
CubeName=1P_MO_11, OrbitalName=HOMO-10, OrbitalEnergy=-16.340, Occupation=2, Symmetry=e2g
CubeName=1P_MO_12, OrbitalName=HOMO-9, OrbitalEnergy=-14.114, Occupation=2, Symmetry=a1g
CubeName=1P_MO_13, OrbitalName=HOMO-8, OrbitalEnergy=-12.456, Occupation=2, Symmetry=b1u
CubeName=1P_MO_14, OrbitalName=HOMO-7, OrbitalEnergy=-11.893, Occupation=2, Symmetry=b2u
CubeName=1P_MO_15, OrbitalName=HOMO-6, OrbitalEnergy=-11.273, Occupation=2, Symmetry=e1u
CubeName=1P_MO_16, OrbitalName=HOMO-5, OrbitalEnergy=-11.273, Occupation=2, Symmetry=e1u
CubeName=1P_MO_17, OrbitalName=HOMO-4, OrbitalEnergy=-9.745, Occupation=2, Symmetry=a2u
CubeName=1P_MO_18, OrbitalName=HOMO-3, OrbitalEnergy=-9.125, Occupation=2, Symmetry=e2g
CubeName=1P_MO_19, OrbitalName=HOMO-2, OrbitalEnergy=-9.125, Occupation=2, Symmetry=e2g
CubeName=1P_MO_20, OrbitalName=HOMO-1, OrbitalEnergy=-6.593, Occupation=2, Symmetry=e1g
CubeName=1P_MO_21, OrbitalName=HOMO, OrbitalEnergy=-6.593, Occupation=2, Symmetry=e1g
CubeName=1P_MO_22, OrbitalName=LUMO, OrbitalEnergy=-0.149, Occupation=0, Symmetry=e2u
CubeName=1P_MO_23, OrbitalName=LUMO+1, OrbitalEnergy=-0.149, Occupation=0, Symmetry=e2u
CubeName=1P_MO_24, OrbitalName=LUMO+2, OrbitalEnergy=2.363, Occupation=0, Symmetry=a1g
CubeName=1P_MO_25, OrbitalName=LUMO+3, OrbitalEnergy=3.893, Occupation=0, Symmetry=e1u
moleculeID=86
ShortName=2P, FullName=biphenyl, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.80, EA=1.18, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/2P/charge0mult1/
CubeName=2P_MO_30, OrbitalName=HOMO-11, OrbitalEnergy=-11.381, Occupation=2, Symmetry=ag
CubeName=2P_MO_31, OrbitalName=HOMO-10, OrbitalEnergy=-11.008, Occupation=2, Symmetry=b1g
CubeName=2P_MO_32, OrbitalName=HOMO-9, OrbitalEnergy=-10.347, Occupation=2, Symmetry=b1u
CubeName=2P_MO_33, OrbitalName=HOMO-8, OrbitalEnergy=-9.691, Occupation=2, Symmetry=b2u
CubeName=2P_MO_34, OrbitalName=HOMO-7, OrbitalEnergy=-9.548, Occupation=2, Symmetry=b3g
CubeName=2P_MO_35, OrbitalName=HOMO-6, OrbitalEnergy=-9.514, Occupation=2, Symmetry=b3u
CubeName=2P_MO_36, OrbitalName=HOMO-5, OrbitalEnergy=-9.073, Occupation=2, Symmetry=ag
CubeName=2P_MO_37, OrbitalName=HOMO-4, OrbitalEnergy=-8.732, Occupation=2, Symmetry=b1g
CubeName=2P_MO_38, OrbitalName=HOMO-3, OrbitalEnergy=-7.535, Occupation=2, Symmetry=b1u
CubeName=2P_MO_39, OrbitalName=HOMO-2, OrbitalEnergy=-6.738, Occupation=2, Symmetry=b2g
CubeName=2P_MO_40, OrbitalName=HOMO-1, OrbitalEnergy=-6.590, Occupation=2, Symmetry=au
CubeName=2P_MO_41, OrbitalName=HOMO, OrbitalEnergy=-5.800, Occupation=2, Symmetry=b3g
CubeName=2P_MO_42, OrbitalName=LUMO, OrbitalEnergy=-1.178, Occupation=0, Symmetry=b1u
CubeName=2P_MO_43, OrbitalName=LUMO+1, OrbitalEnergy=-0.446, Occupation=0, Symmetry=b2g
CubeName=2P_MO_44, OrbitalName=LUMO+2, OrbitalEnergy=0.082, Occupation=0, Symmetry=au
CubeName=2P_MO_45, OrbitalName=LUMO+3, OrbitalEnergy=0.873, Occupation=0, Symmetry=b3g
moleculeID=87
ShortName=3P, FullName=terphenyl, Formula=C18H14, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.48, EA=1.60, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/3P/charge0mult1/
CubeName=3P_MO_50, OrbitalName=HOMO-11, OrbitalEnergy=-9.690, Occupation=2, Symmetry=b1g
CubeName=3P_MO_51, OrbitalName=HOMO-10, OrbitalEnergy=-9.464, Occupation=2, Symmetry=b1u
CubeName=3P_MO_52, OrbitalName=HOMO-9, OrbitalEnergy=-9.323, Occupation=2, Symmetry=b2u
CubeName=3P_MO_53, OrbitalName=HOMO-8, OrbitalEnergy=-9.117, Occupation=2, Symmetry=b3u
CubeName=3P_MO_54, OrbitalName=HOMO-7, OrbitalEnergy=-9.093, Occupation=2, Symmetry=ag
CubeName=3P_MO_55, OrbitalName=HOMO-6, OrbitalEnergy=-8.591, Occupation=2, Symmetry=b1g
CubeName=3P_MO_56, OrbitalName=HOMO-5, OrbitalEnergy=-7.919, Occupation=2, Symmetry=b3g
CubeName=3P_MO_57, OrbitalName=HOMO-4, OrbitalEnergy=-6.811, Occupation=2, Symmetry=b2g
CubeName=3P_MO_58, OrbitalName=HOMO-3, OrbitalEnergy=-6.706, Occupation=2, Symmetry=b1u
CubeName=3P_MO_59, OrbitalName=HOMO-2, OrbitalEnergy=-6.693, Occupation=2, Symmetry=au
CubeName=3P_MO_60, OrbitalName=HOMO-1, OrbitalEnergy=-6.601, Occupation=2, Symmetry=b2g
CubeName=3P_MO_61, OrbitalName=HOMO, OrbitalEnergy=-5.480, Occupation=2, Symmetry=b3g
CubeName=3P_MO_62, OrbitalName=LUMO, OrbitalEnergy=-1.595, Occupation=0, Symmetry=b1u
CubeName=3P_MO_63, OrbitalName=LUMO+1, OrbitalEnergy=-0.572, Occupation=0, Symmetry=au
CubeName=3P_MO_64, OrbitalName=LUMO+2, OrbitalEnergy=-0.206, Occupation=0, Symmetry=b3g
CubeName=3P_MO_65, OrbitalName=LUMO+3, OrbitalEnergy=-0.205, Occupation=0, Symmetry=b2g
moleculeID=88
ShortName=4P, FullName=quaterphenyl, Formula=C24H18, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.32, EA=1.82, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/4P/charge0mult1/
CubeName=4P_MO_70, OrbitalName=HOMO-11, OrbitalEnergy=-9.210, Occupation=2, Symmetry=b2u
CubeName=4P_MO_71, OrbitalName=HOMO-10, OrbitalEnergy=-9.113, Occupation=2, Symmetry=ag
CubeName=4P_MO_72, OrbitalName=HOMO-9, OrbitalEnergy=-8.886, Occupation=2, Symmetry=b3u
CubeName=4P_MO_73, OrbitalName=HOMO-8, OrbitalEnergy=-8.532, Occupation=2, Symmetry=b1g
CubeName=4P_MO_74, OrbitalName=HOMO-7, OrbitalEnergy=-8.122, Occupation=2, Symmetry=b1u
CubeName=4P_MO_75, OrbitalName=HOMO-6, OrbitalEnergy=-7.228, Occupation=2, Symmetry=b3g
CubeName=4P_MO_76, OrbitalName=HOMO-5, OrbitalEnergy=-6.852, Occupation=2, Symmetry=b2g
CubeName=4P_MO_77, OrbitalName=HOMO-4, OrbitalEnergy=-6.765, Occupation=2, Symmetry=au
CubeName=4P_MO_78, OrbitalName=HOMO-3, OrbitalEnergy=-6.669, Occupation=2, Symmetry=b2g
CubeName=4P_MO_79, OrbitalName=HOMO-2, OrbitalEnergy=-6.612, Occupation=2, Symmetry=au
CubeName=4P_MO_80, OrbitalName=HOMO-1, OrbitalEnergy=-6.219, Occupation=2, Symmetry=b1u
CubeName=4P_MO_81, OrbitalName=HOMO, OrbitalEnergy=-5.318, Occupation=2, Symmetry=b3g
CubeName=4P_MO_82, OrbitalName=LUMO, OrbitalEnergy=-1.815, Occupation=0, Symmetry=b1u
CubeName=4P_MO_83, OrbitalName=LUMO+1, OrbitalEnergy=-0.803, Occupation=0, Symmetry=b3g
CubeName=4P_MO_84, OrbitalName=LUMO+2, OrbitalEnergy=-0.640, Occupation=0, Symmetry=b2g
CubeName=4P_MO_85, OrbitalName=LUMO+3, OrbitalEnergy=-0.378, Occupation=0, Symmetry=au
moleculeID=89
ShortName=5P, FullName=quinquephenyl, Formula=C30H22, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.22, EA=1.95, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/5P/charge0mult1/
CubeName=5P_MO_90, OrbitalName=HOMO-11, OrbitalEnergy=-8.752, Occupation=2, Symmetry=b3u
CubeName=5P_MO_91, OrbitalName=HOMO-10, OrbitalEnergy=-8.503, Occupation=2, Symmetry=b1g
CubeName=5P_MO_92, OrbitalName=HOMO-9, OrbitalEnergy=-8.246, Occupation=2, Symmetry=b3g
CubeName=5P_MO_93, OrbitalName=HOMO-8, OrbitalEnergy=-7.551, Occupation=2, Symmetry=b1u
CubeName=5P_MO_94, OrbitalName=HOMO-7, OrbitalEnergy=-6.878, Occupation=2, Symmetry=b2g
CubeName=5P_MO_95, OrbitalName=HOMO-6, OrbitalEnergy=-6.811, Occupation=2, Symmetry=au
CubeName=5P_MO_96, OrbitalName=HOMO-5, OrbitalEnergy=-6.742, Occupation=2, Symmetry=b3g
CubeName=5P_MO_97, OrbitalName=HOMO-4, OrbitalEnergy=-6.733, Occupation=2, Symmetry=b2g
CubeName=5P_MO_98, OrbitalName=HOMO-3, OrbitalEnergy=-6.656, Occupation=2, Symmetry=au
CubeName=5P_MO_99, OrbitalName=HOMO-2, OrbitalEnergy=-6.620, Occupation=2, Symmetry=b2g
CubeName=5P_MO_100, OrbitalName=HOMO-1, OrbitalEnergy=-5.914, Occupation=2, Symmetry=b1u
CubeName=5P_MO_101, OrbitalName=HOMO, OrbitalEnergy=-5.225, Occupation=2, Symmetry=b3g
CubeName=5P_MO_102, OrbitalName=LUMO, OrbitalEnergy=-1.948, Occupation=0, Symmetry=b1u
CubeName=5P_MO_103, OrbitalName=LUMO+1, OrbitalEnergy=-1.173, Occupation=0, Symmetry=b3g
CubeName=5P_MO_104, OrbitalName=LUMO+2, OrbitalEnergy=-0.681, Occupation=0, Symmetry=au
CubeName=5P_MO_105, OrbitalName=LUMO+3, OrbitalEnergy=-0.486, Occupation=0, Symmetry=b2g
moleculeID=90
ShortName=6P, FullName=sexiphenyl, Formula=C36H26, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.17, EA=2.03, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/6P/charge0mult1/
CubeName=6P_MO_110, OrbitalName=HOMO-11, OrbitalEnergy=-8.329, Occupation=2, Symmetry=b1u
CubeName=6P_MO_111, OrbitalName=HOMO-10, OrbitalEnergy=-7.767, Occupation=2, Symmetry=b3g
CubeName=6P_MO_112, OrbitalName=HOMO-9, OrbitalEnergy=-7.104, Occupation=2, Symmetry=b1u
CubeName=6P_MO_113, OrbitalName=HOMO-8, OrbitalEnergy=-6.895, Occupation=2, Symmetry=b2g
CubeName=6P_MO_114, OrbitalName=HOMO-7, OrbitalEnergy=-6.842, Occupation=2, Symmetry=au
CubeName=6P_MO_115, OrbitalName=HOMO-6, OrbitalEnergy=-6.778, Occupation=2, Symmetry=b2g
CubeName=6P_MO_116, OrbitalName=HOMO-5, OrbitalEnergy=-6.711, Occupation=2, Symmetry=au
CubeName=6P_MO_117, OrbitalName=HOMO-4, OrbitalEnergy=-6.650, Occupation=2, Symmetry=b2g
CubeName=6P_MO_118, OrbitalName=HOMO-3, OrbitalEnergy=-6.626, Occupation=2, Symmetry=au
CubeName=6P_MO_119, OrbitalName=HOMO-2, OrbitalEnergy=-6.397, Occupation=2, Symmetry=b3g
CubeName=6P_MO_120, OrbitalName=HOMO-1, OrbitalEnergy=-5.709, Occupation=2, Symmetry=b1u
CubeName=6P_MO_121, OrbitalName=HOMO, OrbitalEnergy=-5.166, Occupation=2, Symmetry=b3g
CubeName=6P_MO_122, OrbitalName=LUMO, OrbitalEnergy=-2.034, Occupation=0, Symmetry=b1u
CubeName=6P_MO_123, OrbitalName=LUMO+1, OrbitalEnergy=-1.420, Occupation=0, Symmetry=b3g
CubeName=6P_MO_124, OrbitalName=LUMO+2, OrbitalEnergy=-0.708, Occupation=0, Symmetry=b2g
CubeName=6P_MO_125, OrbitalName=LUMO+3, OrbitalEnergy=-0.646, Occupation=0, Symmetry=b1u
moleculeID=91
ShortName=7P, FullName=septiphenyl, Formula=C42H30, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.13, EA=2.09, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/7P/charge0mult1/
CubeName=7P_MO_130, OrbitalName=HOMO-11, OrbitalEnergy=-7.364, Occupation=2, Symmetry=b3g
CubeName=7P_MO_131, OrbitalName=HOMO-10, OrbitalEnergy=-6.907, Occupation=2, Symmetry=b2g
CubeName=7P_MO_132, OrbitalName=HOMO-9, OrbitalEnergy=-6.864, Occupation=2, Symmetry=au
CubeName=7P_MO_133, OrbitalName=HOMO-8, OrbitalEnergy=-6.811, Occupation=2, Symmetry=b2g
CubeName=7P_MO_134, OrbitalName=HOMO-7, OrbitalEnergy=-6.761, Occupation=2, Symmetry=b1u
CubeName=7P_MO_135, OrbitalName=HOMO-6, OrbitalEnergy=-6.753, Occupation=2, Symmetry=au
CubeName=7P_MO_136, OrbitalName=HOMO-5, OrbitalEnergy=-6.696, Occupation=2, Symmetry=b2g
CubeName=7P_MO_137, OrbitalName=HOMO-4, OrbitalEnergy=-6.646, Occupation=2, Symmetry=au
CubeName=7P_MO_138, OrbitalName=HOMO-3, OrbitalEnergy=-6.631, Occupation=2, Symmetry=b2g
CubeName=7P_MO_139, OrbitalName=HOMO-2, OrbitalEnergy=-6.144, Occupation=2, Symmetry=b3g
CubeName=7P_MO_140, OrbitalName=HOMO-1, OrbitalEnergy=-5.565, Occupation=2, Symmetry=b1u
CubeName=7P_MO_141, OrbitalName=HOMO, OrbitalEnergy=-5.127, Occupation=2, Symmetry=b3g
CubeName=7P_MO_142, OrbitalName=LUMO, OrbitalEnergy=-2.093, Occupation=0, Symmetry=b1u
CubeName=7P_MO_143, OrbitalName=LUMO+1, OrbitalEnergy=-1.594, Occupation=0, Symmetry=b3g
CubeName=7P_MO_144, OrbitalName=LUMO+2, OrbitalEnergy=-0.948, Occupation=0, Symmetry=b1u
CubeName=7P_MO_145, OrbitalName=LUMO+3, OrbitalEnergy=-0.727, Occupation=0, Symmetry=au
moleculeID=92
ShortName=2A, FullName=naphthalene, Formula=C10H8, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.67, EA=1.23, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/2A/charge0mult1/
CubeName=2A_MO_23, OrbitalName=HOMO-11, OrbitalEnergy=-11.837, Occupation=2, Symmetry=ag
CubeName=2A_MO_24, OrbitalName=HOMO-10, OrbitalEnergy=-11.217, Occupation=2, Symmetry=b1g
CubeName=2A_MO_25, OrbitalName=HOMO-9, OrbitalEnergy=-11.149, Occupation=2, Symmetry=b2u
CubeName=2A_MO_26, OrbitalName=HOMO-8, OrbitalEnergy=-10.751, Occupation=2, Symmetry=b3u
CubeName=2A_MO_27, OrbitalName=HOMO-7, OrbitalEnergy=-10.470, Occupation=2, Symmetry=b1u
CubeName=2A_MO_28, OrbitalName=HOMO-6, OrbitalEnergy=-9.877, Occupation=2, Symmetry=b2u
CubeName=2A_MO_29, OrbitalName=HOMO-5, OrbitalEnergy=-9.007, Occupation=2, Symmetry=b1g
CubeName=2A_MO_30, OrbitalName=HOMO-4, OrbitalEnergy=-8.788, Occupation=2, Symmetry=ag
CubeName=2A_MO_31, OrbitalName=HOMO-3, OrbitalEnergy=-8.735, Occupation=2, Symmetry=b3g
CubeName=2A_MO_32, OrbitalName=HOMO-2, OrbitalEnergy=-7.567, Occupation=2, Symmetry=b2g
CubeName=2A_MO_33, OrbitalName=HOMO-1, OrbitalEnergy=-6.430, Occupation=2, Symmetry=b1u
CubeName=2A_MO_34, OrbitalName=HOMO, OrbitalEnergy=-5.667, Occupation=2, Symmetry=au
CubeName=2A_MO_35, OrbitalName=LUMO, OrbitalEnergy=-1.231, Occupation=0, Symmetry=b3g
CubeName=2A_MO_36, OrbitalName=LUMO+1, OrbitalEnergy=-0.414, Occupation=0, Symmetry=b2g
CubeName=2A_MO_37, OrbitalName=LUMO+2, OrbitalEnergy=0.742, Occupation=0, Symmetry=b1u
CubeName=2A_MO_38, OrbitalName=LUMO+3, OrbitalEnergy=2.477, Occupation=0, Symmetry=ag
moleculeID=93
ShortName=3A, FullName=anthracene, Formula=C14H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.10, EA=1.92, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/3A/charge0mult1/
CubeName=3A_MO_36, OrbitalName=HOMO-11, OrbitalEnergy=-10.764, Occupation=2, Symmetry=b1u
CubeName=3A_MO_37, OrbitalName=HOMO-10, OrbitalEnergy=-10.441, Occupation=2, Symmetry=ag
CubeName=3A_MO_38, OrbitalName=HOMO-9, OrbitalEnergy=-10.153, Occupation=2, Symmetry=b3u
CubeName=3A_MO_39, OrbitalName=HOMO-8, OrbitalEnergy=-9.706, Occupation=2, Symmetry=b3g
CubeName=3A_MO_40, OrbitalName=HOMO-7, OrbitalEnergy=-9.271, Occupation=2, Symmetry=b2u
CubeName=3A_MO_41, OrbitalName=HOMO-6, OrbitalEnergy=-8.950, Occupation=2, Symmetry=b1g
CubeName=3A_MO_42, OrbitalName=HOMO-5, OrbitalEnergy=-8.692, Occupation=2, Symmetry=ag
CubeName=3A_MO_43, OrbitalName=HOMO-4, OrbitalEnergy=-8.101, Occupation=2, Symmetry=b1u
CubeName=3A_MO_44, OrbitalName=HOMO-3, OrbitalEnergy=-7.965, Occupation=2, Symmetry=b2g
CubeName=3A_MO_45, OrbitalName=HOMO-2, OrbitalEnergy=-6.809, Occupation=2, Symmetry=au
CubeName=3A_MO_46, OrbitalName=HOMO-1, OrbitalEnergy=-6.354, Occupation=2, Symmetry=b3g
CubeName=3A_MO_47, OrbitalName=HOMO, OrbitalEnergy=-5.100, Occupation=2, Symmetry=b2g
CubeName=3A_MO_48, OrbitalName=LUMO, OrbitalEnergy=-1.920, Occupation=0, Symmetry=b1u
CubeName=3A_MO_49, OrbitalName=LUMO+1, OrbitalEnergy=-0.561, Occupation=0, Symmetry=au
CubeName=3A_MO_50, OrbitalName=LUMO+2, OrbitalEnergy=-0.017, Occupation=0, Symmetry=b3g
CubeName=3A_MO_51, OrbitalName=LUMO+3, OrbitalEnergy=1.011, Occupation=0, Symmetry=b1u
moleculeID=94
ShortName=4A, FullName=tetracene, Formula=C18H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.73, EA=2.37, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/4A/charge0mult1/
CubeName=4A_MO_49, OrbitalName=HOMO-11, OrbitalEnergy=-9.788, Occupation=2, Symmetry=b3u
CubeName=4A_MO_50, OrbitalName=HOMO-10, OrbitalEnergy=-9.741, Occupation=2, Symmetry=ag
CubeName=4A_MO_51, OrbitalName=HOMO-9, OrbitalEnergy=-9.104, Occupation=2, Symmetry=b1u
CubeName=4A_MO_52, OrbitalName=HOMO-8, OrbitalEnergy=-9.003, Occupation=2, Symmetry=b2u
CubeName=4A_MO_53, OrbitalName=HOMO-7, OrbitalEnergy=-8.920, Occupation=2, Symmetry=b1g
CubeName=4A_MO_54, OrbitalName=HOMO-6, OrbitalEnergy=-8.658, Occupation=2, Symmetry=ag
CubeName=4A_MO_55, OrbitalName=HOMO-5, OrbitalEnergy=-8.167, Occupation=2, Symmetry=b2g
CubeName=4A_MO_56, OrbitalName=HOMO-4, OrbitalEnergy=-7.680, Occupation=2, Symmetry=b3g
CubeName=4A_MO_57, OrbitalName=HOMO-3, OrbitalEnergy=-7.399, Occupation=2, Symmetry=au
CubeName=4A_MO_58, OrbitalName=HOMO-2, OrbitalEnergy=-6.314, Occupation=2, Symmetry=b1u
CubeName=4A_MO_59, OrbitalName=HOMO-1, OrbitalEnergy=-6.217, Occupation=2, Symmetry=b2g
CubeName=4A_MO_60, OrbitalName=HOMO, OrbitalEnergy=-4.728, Occupation=2, Symmetry=au
CubeName=4A_MO_61, OrbitalName=LUMO, OrbitalEnergy=-2.374, Occupation=0, Symmetry=b3g
CubeName=4A_MO_62, OrbitalName=LUMO+1, OrbitalEnergy=-0.690, Occupation=0, Symmetry=b1u
CubeName=4A_MO_63, OrbitalName=LUMO+2, OrbitalEnergy=-0.654, Occupation=0, Symmetry=b2g
CubeName=4A_MO_64, OrbitalName=LUMO+3, OrbitalEnergy=0.542, Occupation=0, Symmetry=b3g
moleculeID=95
ShortName=5A, FullName=pentacene, Formula=C22H14, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.47, EA=2.69, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/5A/charge0mult1/
CubeName=5A_MO_62, OrbitalName=HOMO-11, OrbitalEnergy=-9.362, Occupation=2, Symmetry=ag
CubeName=5A_MO_63, OrbitalName=HOMO-10, OrbitalEnergy=-8.902, Occupation=2, Symmetry=b1g
CubeName=5A_MO_64, OrbitalName=HOMO-9, OrbitalEnergy=-8.870, Occupation=2, Symmetry=b2u
CubeName=5A_MO_65, OrbitalName=HOMO-8, OrbitalEnergy=-8.646, Occupation=2, Symmetry=ag
CubeName=5A_MO_66, OrbitalName=HOMO-7, OrbitalEnergy=-8.640, Occupation=2, Symmetry=b3g
CubeName=5A_MO_67, OrbitalName=HOMO-6, OrbitalEnergy=-8.284, Occupation=2, Symmetry=b2g
CubeName=5A_MO_68, OrbitalName=HOMO-5, OrbitalEnergy=-7.738, Occupation=2, Symmetry=au
CubeName=5A_MO_69, OrbitalName=HOMO-4, OrbitalEnergy=-7.386, Occupation=2, Symmetry=b1u
CubeName=5A_MO_70, OrbitalName=HOMO-3, OrbitalEnergy=-6.888, Occupation=2, Symmetry=b2g
CubeName=5A_MO_71, OrbitalName=HOMO-2, OrbitalEnergy=-6.291, Occupation=2, Symmetry=b3g
CubeName=5A_MO_72, OrbitalName=HOMO-1, OrbitalEnergy=-5.766, Occupation=2, Symmetry=au
CubeName=5A_MO_73, OrbitalName=HOMO, OrbitalEnergy=-4.469, Occupation=2, Symmetry=b2g
CubeName=5A_MO_74, OrbitalName=LUMO, OrbitalEnergy=-2.691, Occupation=0, Symmetry=b1u
CubeName=5A_MO_75, OrbitalName=LUMO+1, OrbitalEnergy=-1.223, Occupation=0, Symmetry=b3g
CubeName=5A_MO_76, OrbitalName=LUMO+2, OrbitalEnergy=-0.717, Occupation=0, Symmetry=au
CubeName=5A_MO_77, OrbitalName=LUMO+3, OrbitalEnergy=0.018, Occupation=0, Symmetry=b1u
moleculeID=96
ShortName=6A, FullName=hexacene, Formula=C26H16, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.28, EA=2.92, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/6A/charge0mult1/
CubeName=6A_MO_75, OrbitalName=HOMO-11, OrbitalEnergy=-8.891, Occupation=2, Symmetry=b1g
CubeName=6A_MO_76, OrbitalName=HOMO-10, OrbitalEnergy=-8.797, Occupation=2, Symmetry=b2u
CubeName=6A_MO_77, OrbitalName=HOMO-9, OrbitalEnergy=-8.643, Occupation=2, Symmetry=ag
CubeName=6A_MO_78, OrbitalName=HOMO-8, OrbitalEnergy=-8.359, Occupation=2, Symmetry=b2g
CubeName=6A_MO_79, OrbitalName=HOMO-7, OrbitalEnergy=-8.279, Occupation=2, Symmetry=b1u
CubeName=6A_MO_80, OrbitalName=HOMO-6, OrbitalEnergy=-7.951, Occupation=2, Symmetry=au
CubeName=6A_MO_81, OrbitalName=HOMO-5, OrbitalEnergy=-7.314, Occupation=2, Symmetry=b2g
CubeName=6A_MO_82, OrbitalName=HOMO-4, OrbitalEnergy=-7.173, Occupation=2, Symmetry=b3g
CubeName=6A_MO_83, OrbitalName=HOMO-3, OrbitalEnergy=-6.458, Occupation=2, Symmetry=au
CubeName=6A_MO_84, OrbitalName=HOMO-2, OrbitalEnergy=-6.277, Occupation=2, Symmetry=b1u
CubeName=6A_MO_85, OrbitalName=HOMO-1, OrbitalEnergy=-5.418, Occupation=2, Symmetry=b2g
CubeName=6A_MO_86, OrbitalName=HOMO, OrbitalEnergy=-4.283, Occupation=2, Symmetry=au
CubeName=6A_MO_87, OrbitalName=LUMO, OrbitalEnergy=-2.920, Occupation=0, Symmetry=b3g
CubeName=6A_MO_88, OrbitalName=LUMO+1, OrbitalEnergy=-1.640, Occupation=0, Symmetry=b1u
CubeName=6A_MO_89, OrbitalName=LUMO+2, OrbitalEnergy=-0.761, Occupation=0, Symmetry=b2g
CubeName=6A_MO_90, OrbitalName=LUMO+3, OrbitalEnergy=-0.463, Occupation=0, Symmetry=b3g
moleculeID=97
ShortName=7A, FullName=heptacene, Formula=C30H18, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.14, EA=3.09, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/7A/charge0mult1/
CubeName=7A_MO_88, OrbitalName=HOMO-11, OrbitalEnergy=-8.754, Occupation=2, Symmetry=b2u
CubeName=7A_MO_89, OrbitalName=HOMO-10, OrbitalEnergy=-8.643, Occupation=2, Symmetry=ag
CubeName=7A_MO_90, OrbitalName=HOMO-9, OrbitalEnergy=-8.410, Occupation=2, Symmetry=b2g
CubeName=7A_MO_91, OrbitalName=HOMO-8, OrbitalEnergy=-8.093, Occupation=2, Symmetry=au
CubeName=7A_MO_92, OrbitalName=HOMO-7, OrbitalEnergy=-7.993, Occupation=2, Symmetry=b3g
CubeName=7A_MO_93, OrbitalName=HOMO-6, OrbitalEnergy=-7.598, Occupation=2, Symmetry=b2g
CubeName=7A_MO_94, OrbitalName=HOMO-5, OrbitalEnergy=-7.013, Occupation=2, Symmetry=b1u
CubeName=7A_MO_95, OrbitalName=HOMO-4, OrbitalEnergy=-6.929, Occupation=2, Symmetry=au
CubeName=7A_MO_96, OrbitalName=HOMO-3, OrbitalEnergy=-6.268, Occupation=2, Symmetry=b3g
CubeName=7A_MO_97, OrbitalName=HOMO-2, OrbitalEnergy=-6.100, Occupation=2, Symmetry=b2g
CubeName=7A_MO_98, OrbitalName=HOMO-1, OrbitalEnergy=-5.144, Occupation=2, Symmetry=au
CubeName=7A_MO_99, OrbitalName=HOMO, OrbitalEnergy=-4.143, Occupation=2, Symmetry=b2g
CubeName=7A_MO_100, OrbitalName=LUMO, OrbitalEnergy=-3.092, Occupation=0, Symmetry=b1u
CubeName=7A_MO_101, OrbitalName=LUMO+1, OrbitalEnergy=-1.969, Occupation=0, Symmetry=b3g
CubeName=7A_MO_102, OrbitalName=LUMO+2, OrbitalEnergy=-0.879, Occupation=0, Symmetry=b1u
CubeName=7A_MO_103, OrbitalName=LUMO+3, OrbitalEnergy=-0.795, Occupation=0, Symmetry=au
moleculeID=98
ShortName=1T, FullName=thiophene, Formula=C4H4S, Orientation=yz, Charge=0, MagneticMoment=0, IP=6.23, EA=0.46, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/1T/charge0mult1/
CubeName=1T_MO_11, OrbitalName=HOMO-11, OrbitalEnergy=-20.009, Occupation=2, Symmetry=a1
CubeName=1T_MO_12, OrbitalName=HOMO-10, OrbitalEnergy=-19.785, Occupation=2, Symmetry=b2
CubeName=1T_MO_13, OrbitalName=HOMO-9, OrbitalEnergy=-15.334, Occupation=2, Symmetry=a1
CubeName=1T_MO_14, OrbitalName=HOMO-8, OrbitalEnergy=-14.994, Occupation=2, Symmetry=b2
CubeName=1T_MO_15, OrbitalName=HOMO-7, OrbitalEnergy=-13.925, Occupation=2, Symmetry=a1
CubeName=1T_MO_16, OrbitalName=HOMO-6, OrbitalEnergy=-11.114, Occupation=2, Symmetry=b2
CubeName=1T_MO_17, OrbitalName=HOMO-5, OrbitalEnergy=-10.533, Occupation=2, Symmetry=a1
CubeName=1T_MO_18, OrbitalName=HOMO-4, OrbitalEnergy=-10.381, Occupation=2, Symmetry=b2
CubeName=1T_MO_19, OrbitalName=HOMO-3, OrbitalEnergy=-10.142, Occupation=2, Symmetry=b1
CubeName=1T_MO_20, OrbitalName=HOMO-2, OrbitalEnergy=-9.187, Occupation=2, Symmetry=a1
CubeName=1T_MO_21, OrbitalName=HOMO-1, OrbitalEnergy=-6.648, Occupation=2, Symmetry=b1
CubeName=1T_MO_22, OrbitalName=HOMO, OrbitalEnergy=-6.232, Occupation=2, Symmetry=a2
CubeName=1T_MO_23, OrbitalName=LUMO, OrbitalEnergy=-0.456, Occupation=0, Symmetry=b1
CubeName=1T_MO_24, OrbitalName=LUMO+1, OrbitalEnergy=0.780, Occupation=0, Symmetry=b2
CubeName=1T_MO_25, OrbitalName=LUMO+2, OrbitalEnergy=1.731, Occupation=0, Symmetry=a2
CubeName=1T_MO_26, OrbitalName=LUMO+3, OrbitalEnergy=2.654, Occupation=0, Symmetry=a1
moleculeID=99
ShortName=5T, FullName=quinquethiophene, Formula=C20H12S5, Orientation=xz, Charge=0, MagneticMoment=0, IP=4.76, EA=2.37, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/5T/charge0mult1/
CubeName=5T_MO_95, OrbitalName=HOMO-11, OrbitalEnergy=-9.111, Occupation=2, Symmetry=b1
CubeName=5T_MO_96, OrbitalName=HOMO-10, OrbitalEnergy=-9.041, Occupation=2, Symmetry=a1
CubeName=5T_MO_97, OrbitalName=HOMO-9, OrbitalEnergy=-8.300, Occupation=2, Symmetry=a2
CubeName=5T_MO_98, OrbitalName=HOMO-8, OrbitalEnergy=-7.493, Occupation=2, Symmetry=b2
CubeName=5T_MO_99, OrbitalName=HOMO-7, OrbitalEnergy=-7.093, Occupation=2, Symmetry=b2
CubeName=5T_MO_100, OrbitalName=HOMO-6, OrbitalEnergy=-7.018, Occupation=2, Symmetry=a2
CubeName=5T_MO_101, OrbitalName=HOMO-5, OrbitalEnergy=-6.906, Occupation=2, Symmetry=b2
CubeName=5T_MO_102, OrbitalName=HOMO-4, OrbitalEnergy=-6.808, Occupation=2, Symmetry=a2
CubeName=5T_MO_103, OrbitalName=HOMO-3, OrbitalEnergy=-6.760, Occupation=2, Symmetry=b2
CubeName=5T_MO_104, OrbitalName=HOMO-2, OrbitalEnergy=-6.528, Occupation=2, Symmetry=a2
CubeName=5T_MO_105, OrbitalName=HOMO-1, OrbitalEnergy=-5.575, Occupation=2, Symmetry=b2
CubeName=5T_MO_106, OrbitalName=HOMO, OrbitalEnergy=-4.761, Occupation=2, Symmetry=a2
CubeName=5T_MO_107, OrbitalName=LUMO, OrbitalEnergy=-2.370, Occupation=0, Symmetry=b2
CubeName=5T_MO_108, OrbitalName=LUMO+1, OrbitalEnergy=-1.615, Occupation=0, Symmetry=a2
CubeName=5T_MO_109, OrbitalName=LUMO+2, OrbitalEnergy=-0.798, Occupation=0, Symmetry=b2
CubeName=5T_MO_110, OrbitalName=LUMO+3, OrbitalEnergy=0.005, Occupation=0, Symmetry=a2
moleculeID=100
ShortName=6T, FullName=sexithiophene, Formula=C24H14S6, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.70, EA=2.47, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/6T/charge0mult1/
CubeName=6T_MO_116, OrbitalName=HOMO-11, OrbitalEnergy=-8.404, Occupation=2, Symmetry=au
CubeName=6T_MO_117, OrbitalName=HOMO-10, OrbitalEnergy=-7.752, Occupation=2, Symmetry=bg
CubeName=6T_MO_118, OrbitalName=HOMO-9, OrbitalEnergy=-7.126, Occupation=2, Symmetry=bg
CubeName=6T_MO_119, OrbitalName=HOMO-8, OrbitalEnergy=-7.095, Occupation=2, Symmetry=au
CubeName=6T_MO_120, OrbitalName=HOMO-7, OrbitalEnergy=-6.976, Occupation=2, Symmetry=bg
CubeName=6T_MO_121, OrbitalName=HOMO-6, OrbitalEnergy=-6.944, Occupation=2, Symmetry=au
CubeName=6T_MO_122, OrbitalName=HOMO-5, OrbitalEnergy=-6.874, Occupation=2, Symmetry=au
CubeName=6T_MO_123, OrbitalName=HOMO-4, OrbitalEnergy=-6.804, Occupation=2, Symmetry=bg
CubeName=6T_MO_124, OrbitalName=HOMO-3, OrbitalEnergy=-6.774, Occupation=2, Symmetry=au
CubeName=6T_MO_125, OrbitalName=HOMO-2, OrbitalEnergy=-6.143, Occupation=2, Symmetry=bg
CubeName=6T_MO_126, OrbitalName=HOMO-1, OrbitalEnergy=-5.347, Occupation=2, Symmetry=au
CubeName=6T_MO_127, OrbitalName=HOMO, OrbitalEnergy=-4.699, Occupation=2, Symmetry=bg
CubeName=6T_MO_128, OrbitalName=LUMO, OrbitalEnergy=-2.472, Occupation=0, Symmetry=au
CubeName=6T_MO_129, OrbitalName=LUMO+1, OrbitalEnergy=-1.856, Occupation=0, Symmetry=bg
CubeName=6T_MO_130, OrbitalName=LUMO+2, OrbitalEnergy=-1.169, Occupation=0, Symmetry=au
CubeName=6T_MO_131, OrbitalName=LUMO+3, OrbitalEnergy=-0.480, Occupation=0, Symmetry=bg
moleculeID=101
ShortName=3phenacene, FullName=phenanthrene, Formula=C14H10, Orientation=xz, Charge=0, MagneticMoment=0, IP=5.62, EA=1.27, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/3phenacene/charge0mult1/
CubeName=3phenacene_MO_36, OrbitalName=HOMO-11, OrbitalEnergy=-10.782, Occupation=2, Symmetry=b2
CubeName=3phenacene_MO_37, OrbitalName=HOMO-10, OrbitalEnergy=-10.547, Occupation=2, Symmetry=b1
CubeName=3phenacene_MO_38, OrbitalName=HOMO-9, OrbitalEnergy=-9.740, Occupation=2, Symmetry=b1
CubeName=3phenacene_MO_39, OrbitalName=HOMO-8, OrbitalEnergy=-9.640, Occupation=2, Symmetry=a2
CubeName=3phenacene_MO_40, OrbitalName=HOMO-7, OrbitalEnergy=-9.628, Occupation=2, Symmetry=a1
CubeName=3phenacene_MO_41, OrbitalName=HOMO-6, OrbitalEnergy=-8.878, Occupation=2, Symmetry=a1
CubeName=3phenacene_MO_42, OrbitalName=HOMO-5, OrbitalEnergy=-8.631, Occupation=2, Symmetry=b1
CubeName=3phenacene_MO_43, OrbitalName=HOMO-4, OrbitalEnergy=-8.411, Occupation=2, Symmetry=b2
CubeName=3phenacene_MO_44, OrbitalName=HOMO-3, OrbitalEnergy=-7.567, Occupation=2, Symmetry=b2
CubeName=3phenacene_MO_45, OrbitalName=HOMO-2, OrbitalEnergy=-6.967, Occupation=2, Symmetry=a2
CubeName=3phenacene_MO_46, OrbitalName=HOMO-1, OrbitalEnergy=-5.925, Occupation=2, Symmetry=a2
CubeName=3phenacene_MO_47, OrbitalName=HOMO, OrbitalEnergy=-5.616, Occupation=2, Symmetry=b2
CubeName=3phenacene_MO_48, OrbitalName=LUMO, OrbitalEnergy=-1.272, Occupation=0, Symmetry=a2
CubeName=3phenacene_MO_49, OrbitalName=LUMO+1, OrbitalEnergy=-1.099, Occupation=0, Symmetry=b2
CubeName=3phenacene_MO_50, OrbitalName=LUMO+2, OrbitalEnergy=-0.005, Occupation=0, Symmetry=b2
CubeName=3phenacene_MO_51, OrbitalName=LUMO+3, OrbitalEnergy=0.788, Occupation=0, Symmetry=a2
moleculeID=102
ShortName=4phenacene, FullName=chrysene, Formula=C18H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.40, EA=1.55, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/4phenacene/charge0mult1/
CubeName=4phenacene_MO_49, OrbitalName=HOMO-11, OrbitalEnergy=-10.104, Occupation=2, Symmetry=ag
CubeName=4phenacene_MO_50, OrbitalName=HOMO-10, OrbitalEnergy=-9.517, Occupation=2, Symmetry=bu
CubeName=4phenacene_MO_51, OrbitalName=HOMO-9, OrbitalEnergy=-9.232, Occupation=2, Symmetry=bu
CubeName=4phenacene_MO_52, OrbitalName=HOMO-8, OrbitalEnergy=-8.968, Occupation=2, Symmetry=au
CubeName=4phenacene_MO_53, OrbitalName=HOMO-7, OrbitalEnergy=-8.858, Occupation=2, Symmetry=ag
CubeName=4phenacene_MO_54, OrbitalName=HOMO-6, OrbitalEnergy=-8.491, Occupation=2, Symmetry=ag
CubeName=4phenacene_MO_55, OrbitalName=HOMO-5, OrbitalEnergy=-8.466, Occupation=2, Symmetry=bg
CubeName=4phenacene_MO_56, OrbitalName=HOMO-4, OrbitalEnergy=-7.490, Occupation=2, Symmetry=au
CubeName=4phenacene_MO_57, OrbitalName=HOMO-3, OrbitalEnergy=-7.251, Occupation=2, Symmetry=bg
CubeName=4phenacene_MO_58, OrbitalName=HOMO-2, OrbitalEnergy=-6.366, Occupation=2, Symmetry=bg
CubeName=4phenacene_MO_59, OrbitalName=HOMO-1, OrbitalEnergy=-5.915, Occupation=2, Symmetry=au
CubeName=4phenacene_MO_60, OrbitalName=HOMO, OrbitalEnergy=-5.397, Occupation=2, Symmetry=au
CubeName=4phenacene_MO_61, OrbitalName=LUMO, OrbitalEnergy=-1.554, Occupation=0, Symmetry=bg
CubeName=4phenacene_MO_62, OrbitalName=LUMO+1, OrbitalEnergy=-1.129, Occupation=0, Symmetry=bg
CubeName=4phenacene_MO_63, OrbitalName=LUMO+2, OrbitalEnergy=-0.708, Occupation=0, Symmetry=au
CubeName=4phenacene_MO_64, OrbitalName=LUMO+3, OrbitalEnergy=0.412, Occupation=0, Symmetry=au
moleculeID=103
ShortName=5phenacene, FullName=picene, Formula=C22H14, Orientation=xz, Charge=0, MagneticMoment=0, IP=5.38, EA=1.56, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/5phenacene/charge0mult1/
CubeName=5phenacene_MO_62, OrbitalName=HOMO-11, OrbitalEnergy=-9.246, Occupation=2, Symmetry=b1
CubeName=5phenacene_MO_63, OrbitalName=HOMO-10, OrbitalEnergy=-9.066, Occupation=2, Symmetry=a1
CubeName=5phenacene_MO_64, OrbitalName=HOMO-9, OrbitalEnergy=-8.833, Occupation=2, Symmetry=a1
CubeName=5phenacene_MO_65, OrbitalName=HOMO-8, OrbitalEnergy=-8.535, Occupation=2, Symmetry=b2
CubeName=5phenacene_MO_66, OrbitalName=HOMO-7, OrbitalEnergy=-8.520, Occupation=2, Symmetry=a2
CubeName=5phenacene_MO_67, OrbitalName=HOMO-6, OrbitalEnergy=-8.408, Occupation=2, Symmetry=b1
CubeName=5phenacene_MO_68, OrbitalName=HOMO-5, OrbitalEnergy=-7.722, Occupation=2, Symmetry=a2
CubeName=5phenacene_MO_69, OrbitalName=HOMO-4, OrbitalEnergy=-7.150, Occupation=2, Symmetry=b2
CubeName=5phenacene_MO_70, OrbitalName=HOMO-3, OrbitalEnergy=-6.774, Occupation=2, Symmetry=b2
CubeName=5phenacene_MO_71, OrbitalName=HOMO-2, OrbitalEnergy=-6.184, Occupation=2, Symmetry=a2
CubeName=5phenacene_MO_72, OrbitalName=HOMO-1, OrbitalEnergy=-5.680, Occupation=2, Symmetry=a2
CubeName=5phenacene_MO_73, OrbitalName=HOMO, OrbitalEnergy=-5.378, Occupation=2, Symmetry=b2
CubeName=5phenacene_MO_74, OrbitalName=LUMO, OrbitalEnergy=-1.559, Occupation=0, Symmetry=a2
CubeName=5phenacene_MO_75, OrbitalName=LUMO+1, OrbitalEnergy=-1.447, Occupation=0, Symmetry=b2
CubeName=5phenacene_MO_76, OrbitalName=LUMO+2, OrbitalEnergy=-0.890, Occupation=0, Symmetry=b2
CubeName=5phenacene_MO_77, OrbitalName=LUMO+3, OrbitalEnergy=-0.315, Occupation=0, Symmetry=a2
moleculeID=104
ShortName=6phenacene, FullName=6phenacene, Formula=C26H16, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.30, EA=1.68, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/6phenacene/charge0mult1/
CubeName=6phenacene_MO_75, OrbitalName=HOMO-11, OrbitalEnergy=-8.880, Occupation=2, Symmetry=bu
CubeName=6phenacene_MO_76, OrbitalName=HOMO-10, OrbitalEnergy=-8.833, Occupation=2, Symmetry=ag
CubeName=6phenacene_MO_77, OrbitalName=HOMO-9, OrbitalEnergy=-8.584, Occupation=2, Symmetry=bg
CubeName=6phenacene_MO_78, OrbitalName=HOMO-8, OrbitalEnergy=-8.364, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_79, OrbitalName=HOMO-7, OrbitalEnergy=-8.353, Occupation=2, Symmetry=ag
CubeName=6phenacene_MO_80, OrbitalName=HOMO-6, OrbitalEnergy=-7.671, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_81, OrbitalName=HOMO-5, OrbitalEnergy=-7.447, Occupation=2, Symmetry=bg
CubeName=6phenacene_MO_82, OrbitalName=HOMO-4, OrbitalEnergy=-6.668, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_83, OrbitalName=HOMO-3, OrbitalEnergy=-6.666, Occupation=2, Symmetry=bg
CubeName=6phenacene_MO_84, OrbitalName=HOMO-2, OrbitalEnergy=-5.869, Occupation=2, Symmetry=bg
CubeName=6phenacene_MO_85, OrbitalName=HOMO-1, OrbitalEnergy=-5.702, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_86, OrbitalName=HOMO, OrbitalEnergy=-5.303, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_87, OrbitalName=LUMO, OrbitalEnergy=-1.681, Occupation=0, Symmetry=bg
CubeName=6phenacene_MO_88, OrbitalName=LUMO+1, OrbitalEnergy=-1.442, Occupation=0, Symmetry=bg
CubeName=6phenacene_MO_89, OrbitalName=LUMO+2, OrbitalEnergy=-1.205, Occupation=0, Symmetry=au
CubeName=6phenacene_MO_90, OrbitalName=LUMO+3, OrbitalEnergy=-0.499, Occupation=0, Symmetry=bg
moleculeID=105
ShortName=7phenacene, FullName=7phenacene, Formula=C30H18, Orientation=xz, Charge=0, MagneticMoment=0, IP=5.29, EA=1.68, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/7phenacene/charge0mult1/
CubeName=7phenacene_MO_88, OrbitalName=HOMO-11, OrbitalEnergy=-8.726, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_89, OrbitalName=HOMO-10, OrbitalEnergy=-8.611, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_90, OrbitalName=HOMO-9, OrbitalEnergy=-8.390, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_91, OrbitalName=HOMO-8, OrbitalEnergy=-8.318, Occupation=2, Symmetry=b1
CubeName=7phenacene_MO_92, OrbitalName=HOMO-7, OrbitalEnergy=-7.673, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_93, OrbitalName=HOMO-6, OrbitalEnergy=-7.474, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_94, OrbitalName=HOMO-5, OrbitalEnergy=-7.059, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_95, OrbitalName=HOMO-4, OrbitalEnergy=-6.594, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_96, OrbitalName=HOMO-3, OrbitalEnergy=-6.264, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_97, OrbitalName=HOMO-2, OrbitalEnergy=-5.832, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_98, OrbitalName=HOMO-1, OrbitalEnergy=-5.559, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_99, OrbitalName=HOMO, OrbitalEnergy=-5.291, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_100, OrbitalName=LUMO, OrbitalEnergy=-1.680, Occupation=0, Symmetry=a2
CubeName=7phenacene_MO_101, OrbitalName=LUMO+1, OrbitalEnergy=-1.616, Occupation=0, Symmetry=b2
CubeName=7phenacene_MO_102, OrbitalName=LUMO+2, OrbitalEnergy=-1.262, Occupation=0, Symmetry=b2
CubeName=7phenacene_MO_103, OrbitalName=LUMO+3, OrbitalEnergy=-0.899, Occupation=0, Symmetry=a2
moleculeID=106
ShortName=bisanthene, FullName=bisanthene, Formula=C28H14, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.28, EA=2.84, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/bisanthene/charge0mult1/
CubeName=bisanthene_MO_80, OrbitalName=HOMO-11, OrbitalEnergy=-8.881, Occupation=2, Symmetry=b1u
CubeName=bisanthene_MO_81, OrbitalName=HOMO-10, OrbitalEnergy=-8.745, Occupation=2, Symmetry=b1u
CubeName=bisanthene_MO_82, OrbitalName=HOMO-9, OrbitalEnergy=-8.476, Occupation=2, Symmetry=b1g
CubeName=bisanthene_MO_83, OrbitalName=HOMO-8, OrbitalEnergy=-8.318, Occupation=2, Symmetry=ag
CubeName=bisanthene_MO_84, OrbitalName=HOMO-7, OrbitalEnergy=-7.961, Occupation=2, Symmetry=b2g
CubeName=bisanthene_MO_85, OrbitalName=HOMO-6, OrbitalEnergy=-7.747, Occupation=2, Symmetry=b3g
CubeName=bisanthene_MO_86, OrbitalName=HOMO-5, OrbitalEnergy=-7.085, Occupation=2, Symmetry=b2g
CubeName=bisanthene_MO_87, OrbitalName=HOMO-4, OrbitalEnergy=-6.579, Occupation=2, Symmetry=b3g
CubeName=bisanthene_MO_88, OrbitalName=HOMO-3, OrbitalEnergy=-6.429, Occupation=2, Symmetry=au
CubeName=bisanthene_MO_89, OrbitalName=HOMO-2, OrbitalEnergy=-6.275, Occupation=2, Symmetry=b1u
CubeName=bisanthene_MO_90, OrbitalName=HOMO-1, OrbitalEnergy=-5.956, Occupation=2, Symmetry=au
CubeName=bisanthene_MO_91, OrbitalName=HOMO, OrbitalEnergy=-4.276, Occupation=2, Symmetry=b2g
CubeName=bisanthene_MO_92, OrbitalName=LUMO, OrbitalEnergy=-2.842, Occupation=0, Symmetry=b1u
CubeName=bisanthene_MO_93, OrbitalName=LUMO+1, OrbitalEnergy=-1.143, Occupation=0, Symmetry=b3g
CubeName=bisanthene_MO_94, OrbitalName=LUMO+2, OrbitalEnergy=-0.872, Occupation=0, Symmetry=b2g
CubeName=bisanthene_MO_95, OrbitalName=LUMO+3, OrbitalEnergy=-0.848, Occupation=0, Symmetry=b3g
moleculeID=107
ShortName=coronene, FullName=coronene, Formula=C24H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.35, EA=1.71, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/coronene/charge0mult1/
CubeName=coronene_MO_67, OrbitalName=HOMO-11, OrbitalEnergy=-9.619, Occupation=2, Symmetry=b1u
CubeName=coronene_MO_68, OrbitalName=HOMO-10, OrbitalEnergy=-8.832, Occupation=2, Symmetry=e2u
CubeName=coronene_MO_69, OrbitalName=HOMO-9, OrbitalEnergy=-8.832, Occupation=2, Symmetry=e2u
CubeName=coronene_MO_70, OrbitalName=HOMO-8, OrbitalEnergy=-8.420, Occupation=2, Symmetry=e2g
CubeName=coronene_MO_71, OrbitalName=HOMO-7, OrbitalEnergy=-8.420, Occupation=2, Symmetry=e2g
CubeName=coronene_MO_72, OrbitalName=HOMO-6, OrbitalEnergy=-8.405, Occupation=2, Symmetry=a2u
CubeName=coronene_MO_73, OrbitalName=HOMO-5, OrbitalEnergy=-7.161, Occupation=2, Symmetry=b2g
CubeName=coronene_MO_74, OrbitalName=HOMO-4, OrbitalEnergy=-7.094, Occupation=2, Symmetry=b1g
CubeName=coronene_MO_75, OrbitalName=HOMO-3, OrbitalEnergy=-6.641, Occupation=2, Symmetry=e1g
CubeName=coronene_MO_76, OrbitalName=HOMO-2, OrbitalEnergy=-6.641, Occupation=2, Symmetry=e1g
CubeName=coronene_MO_77, OrbitalName=HOMO-1, OrbitalEnergy=-5.349, Occupation=2, Symmetry=e2u
CubeName=coronene_MO_78, OrbitalName=HOMO, OrbitalEnergy=-5.349, Occupation=2, Symmetry=e2u
CubeName=coronene_MO_79, OrbitalName=LUMO, OrbitalEnergy=-1.708, Occupation=0, Symmetry=e1g
CubeName=coronene_MO_80, OrbitalName=LUMO+1, OrbitalEnergy=-1.708, Occupation=0, Symmetry=e1g
CubeName=coronene_MO_81, OrbitalName=LUMO+2, OrbitalEnergy=-0.579, Occupation=0, Symmetry=e2u
CubeName=coronene_MO_82, OrbitalName=LUMO+3, OrbitalEnergy=-0.579, Occupation=0, Symmetry=e2u
moleculeID=108
ShortName=HBC, FullName=hexabenzocoronene, Formula=C42H18, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.15, EA=1.95, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/HBC/charge0mult1/
CubeName=HBC_MO_124, OrbitalName=HOMO-11, OrbitalEnergy=-8.239, Occupation=2, Symmetry=ag
CubeName=HBC_MO_125, OrbitalName=HOMO-10, OrbitalEnergy=-7.858, Occupation=2, Symmetry=b1u
CubeName=HBC_MO_126, OrbitalName=HOMO-9, OrbitalEnergy=-7.858, Occupation=2, Symmetry=au
CubeName=HBC_MO_127, OrbitalName=HOMO-8, OrbitalEnergy=-6.840, Occupation=2, Symmetry=b1u
CubeName=HBC_MO_128, OrbitalName=HOMO-7, OrbitalEnergy=-6.703, Occupation=2, Symmetry=au
CubeName=HBC_MO_129, OrbitalName=HOMO-6, OrbitalEnergy=-6.703, Occupation=2, Symmetry=b1u
CubeName=HBC_MO_130, OrbitalName=HOMO-5, OrbitalEnergy=-6.632, Occupation=2, Symmetry=b3g
CubeName=HBC_MO_131, OrbitalName=HOMO-4, OrbitalEnergy=-6.631, Occupation=2, Symmetry=b2g
CubeName=HBC_MO_132, OrbitalName=HOMO-3, OrbitalEnergy=-6.538, Occupation=2, Symmetry=b3g
CubeName=HBC_MO_133, OrbitalName=HOMO-2, OrbitalEnergy=-5.532, Occupation=2, Symmetry=au
CubeName=HBC_MO_134, OrbitalName=HOMO-1, OrbitalEnergy=-5.149, Occupation=2, Symmetry=b3g
CubeName=HBC_MO_135, OrbitalName=HOMO, OrbitalEnergy=-5.149, Occupation=2, Symmetry=b2g
CubeName=HBC_MO_136, OrbitalName=LUMO, OrbitalEnergy=-1.954, Occupation=0, Symmetry=au
CubeName=HBC_MO_137, OrbitalName=LUMO+1, OrbitalEnergy=-1.954, Occupation=0, Symmetry=b1u
CubeName=HBC_MO_138, OrbitalName=LUMO+2, OrbitalEnergy=-1.778, Occupation=0, Symmetry=b2g
CubeName=HBC_MO_139, OrbitalName=LUMO+3, OrbitalEnergy=-0.917, Occupation=0, Symmetry=b1u
moleculeID=109
ShortName=NTCDA, FullName=naphthalenetetracarb, Formula=C14H4O6, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.59, EA=4.30, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/NTCDA/charge0mult1/
CubeName=NTCDA_MO_57, OrbitalName=HOMO-11, OrbitalEnergy=-10.708, Occupation=2, Symmetry=b1g
CubeName=NTCDA_MO_58, OrbitalName=HOMO-10, OrbitalEnergy=-10.549, Occupation=2, Symmetry=ag
CubeName=NTCDA_MO_59, OrbitalName=HOMO-9, OrbitalEnergy=-10.185, Occupation=2, Symmetry=b2g
CubeName=NTCDA_MO_60, OrbitalName=HOMO-8, OrbitalEnergy=-9.715, Occupation=2, Symmetry=b3g
CubeName=NTCDA_MO_61, OrbitalName=HOMO-7, OrbitalEnergy=-9.390, Occupation=2, Symmetry=b1u
CubeName=NTCDA_MO_62, OrbitalName=HOMO-6, OrbitalEnergy=-9.146, Occupation=2, Symmetry=b3g
CubeName=NTCDA_MO_63, OrbitalName=HOMO-5, OrbitalEnergy=-9.094, Occupation=2, Symmetry=b2u
CubeName=NTCDA_MO_64, OrbitalName=HOMO-4, OrbitalEnergy=-8.790, Occupation=2, Symmetry=ag
CubeName=NTCDA_MO_65, OrbitalName=HOMO-3, OrbitalEnergy=-8.401, Occupation=2, Symmetry=b3u
CubeName=NTCDA_MO_66, OrbitalName=HOMO-2, OrbitalEnergy=-8.274, Occupation=2, Symmetry=b1u
CubeName=NTCDA_MO_67, OrbitalName=HOMO-1, OrbitalEnergy=-8.245, Occupation=2, Symmetry=b1g
CubeName=NTCDA_MO_68, OrbitalName=HOMO, OrbitalEnergy=-7.588, Occupation=2, Symmetry=au
CubeName=NTCDA_MO_69, OrbitalName=LUMO, OrbitalEnergy=-4.295, Occupation=0, Symmetry=b2g
CubeName=NTCDA_MO_70, OrbitalName=LUMO+1, OrbitalEnergy=-2.772, Occupation=0, Symmetry=b1u
CubeName=NTCDA_MO_71, OrbitalName=LUMO+2, OrbitalEnergy=-2.149, Occupation=0, Symmetry=b3g
CubeName=NTCDA_MO_72, OrbitalName=LUMO+3, OrbitalEnergy=-1.718, Occupation=0, Symmetry=au
moleculeID=110
ShortName=PTCDA, FullName=perylenetetracarboxy, Formula=C24H8O6, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.37, EA=4.22, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/PTCDA/charge0mult1/
CubeName=PTCDA_MO_89, OrbitalName=HOMO-11, OrbitalEnergy=-9.715, Occupation=2, Symmetry=au
CubeName=PTCDA_MO_90, OrbitalName=HOMO-10, OrbitalEnergy=-9.046, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_91, OrbitalName=HOMO-9, OrbitalEnergy=-8.953, Occupation=2, Symmetry=b1u
CubeName=PTCDA_MO_92, OrbitalName=HOMO-8, OrbitalEnergy=-8.557, Occupation=2, Symmetry=b2u
CubeName=PTCDA_MO_93, OrbitalName=HOMO-7, OrbitalEnergy=-8.525, Occupation=2, Symmetry=ag
CubeName=PTCDA_MO_94, OrbitalName=HOMO-6, OrbitalEnergy=-8.140, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_95, OrbitalName=HOMO-5, OrbitalEnergy=-8.025, Occupation=2, Symmetry=b2g
CubeName=PTCDA_MO_96, OrbitalName=HOMO-4, OrbitalEnergy=-8.014, Occupation=2, Symmetry=b1u
CubeName=PTCDA_MO_97, OrbitalName=HOMO-3, OrbitalEnergy=-7.932, Occupation=2, Symmetry=b1g
CubeName=PTCDA_MO_98, OrbitalName=HOMO-2, OrbitalEnergy=-7.928, Occupation=2, Symmetry=b3u
CubeName=PTCDA_MO_99, OrbitalName=HOMO-1, OrbitalEnergy=-7.849, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_100, OrbitalName=HOMO, OrbitalEnergy=-6.371, Occupation=2, Symmetry=au
CubeName=PTCDA_MO_101, OrbitalName=LUMO, OrbitalEnergy=-4.217, Occupation=0, Symmetry=b2g
CubeName=PTCDA_MO_102, OrbitalName=LUMO+1, OrbitalEnergy=-2.586, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_103, OrbitalName=LUMO+2, OrbitalEnergy=-2.564, Occupation=0, Symmetry=au
CubeName=PTCDA_MO_104, OrbitalName=LUMO+3, OrbitalEnergy=-2.024, Occupation=0, Symmetry=b1u
moleculeID=111
ShortName=DBBA, FullName=diboromo-bianthracen, Formula=Br2C28H16, Orientation=xy, Charge=0, MagneticMoment=0, IP=5.35, EA=2.34, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/DBBA/charge0mult1/
CubeName=DBBA_MO_116, OrbitalName=HOMO-11, OrbitalEnergy=-8.251, Occupation=2, Symmetry=b1
CubeName=DBBA_MO_117, OrbitalName=HOMO-10, OrbitalEnergy=-8.251, Occupation=2, Symmetry=b3
CubeName=DBBA_MO_118, OrbitalName=HOMO-9, OrbitalEnergy=-7.808, Occupation=2, Symmetry=b1
CubeName=DBBA_MO_119, OrbitalName=HOMO-8, OrbitalEnergy=-7.808, Occupation=2, Symmetry=b3
CubeName=DBBA_MO_120, OrbitalName=HOMO-7, OrbitalEnergy=-7.446, Occupation=2, Symmetry=b3
CubeName=DBBA_MO_121, OrbitalName=HOMO-6, OrbitalEnergy=-7.446, Occupation=2, Symmetry=b1
CubeName=DBBA_MO_122, OrbitalName=HOMO-5, OrbitalEnergy=-7.186, Occupation=2, Symmetry=a1
CubeName=DBBA_MO_123, OrbitalName=HOMO-4, OrbitalEnergy=-6.933, Occupation=2, Symmetry=b2
CubeName=DBBA_MO_124, OrbitalName=HOMO-3, OrbitalEnergy=-6.738, Occupation=2, Symmetry=a1
CubeName=DBBA_MO_125, OrbitalName=HOMO-2, OrbitalEnergy=-6.637, Occupation=2, Symmetry=b2
CubeName=DBBA_MO_126, OrbitalName=HOMO-1, OrbitalEnergy=-5.350, Occupation=2, Symmetry=b1
CubeName=DBBA_MO_127, OrbitalName=HOMO, OrbitalEnergy=-5.350, Occupation=2, Symmetry=b3
CubeName=DBBA_MO_128, OrbitalName=LUMO, OrbitalEnergy=-2.338, Occupation=0, Symmetry=b1
CubeName=DBBA_MO_129, OrbitalName=LUMO+1, OrbitalEnergy=-2.337, Occupation=0, Symmetry=b3
CubeName=DBBA_MO_130, OrbitalName=LUMO+2, OrbitalEnergy=-1.048, Occupation=0, Symmetry=a1
CubeName=DBBA_MO_131, OrbitalName=LUMO+3, OrbitalEnergy=-0.815, Occupation=0, Symmetry=b2
moleculeID=112
ShortName=quinacridone, FullName=quinacridone, Formula=C20H12N2O2, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.19, EA=2.46, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/quinacridone/charge0mult1/
CubeName=quinacridone_MO_70, OrbitalName=HOMO-11, OrbitalEnergy=-9.599, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_71, OrbitalName=HOMO-10, OrbitalEnergy=-9.590, Occupation=2, Symmetry=bu
CubeName=quinacridone_MO_72, OrbitalName=HOMO-9, OrbitalEnergy=-9.521, Occupation=2, Symmetry=ag
CubeName=quinacridone_MO_73, OrbitalName=HOMO-8, OrbitalEnergy=-8.537, Occupation=2, Symmetry=au
CubeName=quinacridone_MO_74, OrbitalName=HOMO-7, OrbitalEnergy=-7.288, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_75, OrbitalName=HOMO-6, OrbitalEnergy=-7.023, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_76, OrbitalName=HOMO-5, OrbitalEnergy=-6.995, Occupation=2, Symmetry=au
CubeName=quinacridone_MO_77, OrbitalName=HOMO-4, OrbitalEnergy=-6.960, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_78, OrbitalName=HOMO-3, OrbitalEnergy=-6.629, Occupation=2, Symmetry=ag
CubeName=quinacridone_MO_79, OrbitalName=HOMO-2, OrbitalEnergy=-6.566, Occupation=2, Symmetry=bu
CubeName=quinacridone_MO_80, OrbitalName=HOMO-1, OrbitalEnergy=-6.151, Occupation=2, Symmetry=au
CubeName=quinacridone_MO_81, OrbitalName=HOMO, OrbitalEnergy=-5.185, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_82, OrbitalName=LUMO, OrbitalEnergy=-2.456, Occupation=0, Symmetry=au
CubeName=quinacridone_MO_83, OrbitalName=LUMO+1, OrbitalEnergy=-1.355, Occupation=0, Symmetry=bg
CubeName=quinacridone_MO_84, OrbitalName=LUMO+2, OrbitalEnergy=-0.965, Occupation=0, Symmetry=au
CubeName=quinacridone_MO_85, OrbitalName=LUMO+3, OrbitalEnergy=-0.398, Occupation=0, Symmetry=au
moleculeID=113
ShortName=DHTAP, FullName=dihydro-tetraaza-pen, Formula=C18H12N4, Orientation=zy, Charge=0, MagneticMoment=0, IP=4.73, EA=2.18, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/DHTAP/charge0mult1/
CubeName=DHTAP_MO_63, OrbitalName=HOMO-11, OrbitalEnergy=-9.467, Occupation=2, Symmetry=b2
CubeName=DHTAP_MO_64, OrbitalName=HOMO-10, OrbitalEnergy=-9.411, Occupation=2, Symmetry=a1
CubeName=DHTAP_MO_65, OrbitalName=HOMO-9, OrbitalEnergy=-9.183, Occupation=2, Symmetry=b1
CubeName=DHTAP_MO_66, OrbitalName=HOMO-8, OrbitalEnergy=-8.943, Occupation=2, Symmetry=a2
CubeName=DHTAP_MO_67, OrbitalName=HOMO-7, OrbitalEnergy=-7.970, Occupation=2, Symmetry=b1
CubeName=DHTAP_MO_68, OrbitalName=HOMO-6, OrbitalEnergy=-7.847, Occupation=2, Symmetry=b2
CubeName=DHTAP_MO_69, OrbitalName=HOMO-5, OrbitalEnergy=-7.102, Occupation=2, Symmetry=a2
CubeName=DHTAP_MO_70, OrbitalName=HOMO-4, OrbitalEnergy=-6.668, Occupation=2, Symmetry=b1
CubeName=DHTAP_MO_71, OrbitalName=HOMO-3, OrbitalEnergy=-6.409, Occupation=2, Symmetry=a2
CubeName=DHTAP_MO_72, OrbitalName=HOMO-2, OrbitalEnergy=-6.161, Occupation=2, Symmetry=a1
CubeName=DHTAP_MO_73, OrbitalName=HOMO-1, OrbitalEnergy=-5.397, Occupation=2, Symmetry=a2
CubeName=DHTAP_MO_74, OrbitalName=HOMO, OrbitalEnergy=-4.728, Occupation=2, Symmetry=b1
CubeName=DHTAP_MO_75, OrbitalName=LUMO, OrbitalEnergy=-2.183, Occupation=0, Symmetry=b1
CubeName=DHTAP_MO_76, OrbitalName=LUMO+1, OrbitalEnergy=-0.847, Occupation=0, Symmetry=a2
CubeName=DHTAP_MO_77, OrbitalName=LUMO+2, OrbitalEnergy=-0.383, Occupation=0, Symmetry=b1
CubeName=DHTAP_MO_78, OrbitalName=LUMO+3, OrbitalEnergy=0.092, Occupation=0, Symmetry=b1
moleculeID=114
ShortName=DHTA6b, FullName=dihydro-tetraaza-hex, Formula=C22H14N4, Orientation=zy, Charge=0, MagneticMoment=0, IP=4.90, EA=2.32, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/DHTA6b/charge0mult1/
CubeName=DHTA6b_MO_76, OrbitalName=HOMO-11, OrbitalEnergy=-9.095, Occupation=2, Symmetry=a1
CubeName=DHTA6b_MO_77, OrbitalName=HOMO-10, OrbitalEnergy=-9.039, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_78, OrbitalName=HOMO-9, OrbitalEnergy=-8.879, Occupation=2, Symmetry=b1
CubeName=DHTA6b_MO_79, OrbitalName=HOMO-8, OrbitalEnergy=-7.939, Occupation=2, Symmetry=b2
CubeName=DHTA6b_MO_80, OrbitalName=HOMO-7, OrbitalEnergy=-7.711, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_81, OrbitalName=HOMO-6, OrbitalEnergy=-7.579, Occupation=2, Symmetry=b1
CubeName=DHTA6b_MO_82, OrbitalName=HOMO-5, OrbitalEnergy=-6.787, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_83, OrbitalName=HOMO-4, OrbitalEnergy=-6.649, Occupation=2, Symmetry=b1
CubeName=DHTA6b_MO_84, OrbitalName=HOMO-3, OrbitalEnergy=-6.250, Occupation=2, Symmetry=a1
CubeName=DHTA6b_MO_85, OrbitalName=HOMO-2, OrbitalEnergy=-5.921, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_86, OrbitalName=HOMO-1, OrbitalEnergy=-5.253, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_87, OrbitalName=HOMO, OrbitalEnergy=-4.896, Occupation=2, Symmetry=b1
CubeName=DHTA6b_MO_88, OrbitalName=LUMO, OrbitalEnergy=-2.321, Occupation=0, Symmetry=b1
CubeName=DHTA6b_MO_89, OrbitalName=LUMO+1, OrbitalEnergy=-1.191, Occupation=0, Symmetry=b1
CubeName=DHTA6b_MO_90, OrbitalName=LUMO+2, OrbitalEnergy=-0.910, Occupation=0, Symmetry=a2
CubeName=DHTA6b_MO_91, OrbitalName=LUMO+3, OrbitalEnergy=-0.070, Occupation=0, Symmetry=a2
moleculeID=115
ShortName=DHTA6, FullName=dihydro-tetraaza-hex, Formula=C22H14N4, Orientation=zy, Charge=0, MagneticMoment=0, IP=4.83, EA=2.48, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/DHTA6/charge0mult1/
CubeName=DHTA6_MO_76, OrbitalName=HOMO-11, OrbitalEnergy=-8.988, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_77, OrbitalName=HOMO-10, OrbitalEnergy=-8.787, Occupation=2, Symmetry=a1
CubeName=DHTA6_MO_78, OrbitalName=HOMO-9, OrbitalEnergy=-8.634, Occupation=2, Symmetry=b1
CubeName=DHTA6_MO_79, OrbitalName=HOMO-8, OrbitalEnergy=-7.839, Occupation=2, Symmetry=b2
CubeName=DHTA6_MO_80, OrbitalName=HOMO-7, OrbitalEnergy=-7.703, Occupation=2, Symmetry=b1
CubeName=DHTA6_MO_81, OrbitalName=HOMO-6, OrbitalEnergy=-7.435, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_82, OrbitalName=HOMO-5, OrbitalEnergy=-6.990, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_83, OrbitalName=HOMO-4, OrbitalEnergy=-6.510, Occupation=2, Symmetry=b1
CubeName=DHTA6_MO_84, OrbitalName=HOMO-3, OrbitalEnergy=-6.146, Occupation=2, Symmetry=a1
CubeName=DHTA6_MO_85, OrbitalName=HOMO-2, OrbitalEnergy=-6.007, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_86, OrbitalName=HOMO-1, OrbitalEnergy=-4.912, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_87, OrbitalName=HOMO, OrbitalEnergy=-4.830, Occupation=2, Symmetry=b1
CubeName=DHTA6_MO_88, OrbitalName=LUMO, OrbitalEnergy=-2.482, Occupation=0, Symmetry=b1
CubeName=DHTA6_MO_89, OrbitalName=LUMO+1, OrbitalEnergy=-0.878, Occupation=0, Symmetry=a2
CubeName=DHTA6_MO_90, OrbitalName=LUMO+2, OrbitalEnergy=-0.701, Occupation=0, Symmetry=b1
CubeName=DHTA6_MO_91, OrbitalName=LUMO+3, OrbitalEnergy=-0.381, Occupation=0, Symmetry=b1
moleculeID=116
ShortName=DHTA7, FullName=dihydro-tetraaza-hep, Formula=C26H16N4, Orientation=zy, Charge=0, MagneticMoment=0, IP=4.93, EA=2.60, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/DHTA7/charge0mult1/
CubeName=DHTA7_MO_89, OrbitalName=HOMO-11, OrbitalEnergy=-8.852, Occupation=2, Symmetry=a1
CubeName=DHTA7_MO_90, OrbitalName=HOMO-10, OrbitalEnergy=-8.380, Occupation=2, Symmetry=b1
CubeName=DHTA7_MO_91, OrbitalName=HOMO-9, OrbitalEnergy=-7.921, Occupation=2, Symmetry=b2
CubeName=DHTA7_MO_92, OrbitalName=HOMO-8, OrbitalEnergy=-7.786, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_93, OrbitalName=HOMO-7, OrbitalEnergy=-7.413, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_94, OrbitalName=HOMO-6, OrbitalEnergy=-7.402, Occupation=2, Symmetry=b1
CubeName=DHTA7_MO_95, OrbitalName=HOMO-5, OrbitalEnergy=-6.531, Occupation=2, Symmetry=b1
CubeName=DHTA7_MO_96, OrbitalName=HOMO-4, OrbitalEnergy=-6.450, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_97, OrbitalName=HOMO-3, OrbitalEnergy=-6.225, Occupation=2, Symmetry=a1
CubeName=DHTA7_MO_98, OrbitalName=HOMO-2, OrbitalEnergy=-5.610, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_99, OrbitalName=HOMO-1, OrbitalEnergy=-4.982, Occupation=2, Symmetry=b1
CubeName=DHTA7_MO_100, OrbitalName=HOMO, OrbitalEnergy=-4.928, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_101, OrbitalName=LUMO, OrbitalEnergy=-2.603, Occupation=0, Symmetry=b1
CubeName=DHTA7_MO_102, OrbitalName=LUMO+1, OrbitalEnergy=-1.288, Occupation=0, Symmetry=b1
CubeName=DHTA7_MO_103, OrbitalName=LUMO+2, OrbitalEnergy=-0.931, Occupation=0, Symmetry=a2
CubeName=DHTA7_MO_104, OrbitalName=LUMO+3, OrbitalEnergy=-0.677, Occupation=0, Symmetry=b1
moleculeID=117
ShortName=H2Pc, FullName=H2-phthalocyanine, Formula=C32H18N8, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.87, EA=3.13, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/H2Pc/charge0mult1/
CubeName=H2Pc_MO_122, OrbitalName=HOMO-11, OrbitalEnergy=-7.477, Occupation=2, Symmetry=au
CubeName=H2Pc_MO_123, OrbitalName=HOMO-10, OrbitalEnergy=-7.413, Occupation=2, Symmetry=b3u
CubeName=H2Pc_MO_124, OrbitalName=HOMO-9, OrbitalEnergy=-7.107, Occupation=2, Symmetry=b1u
CubeName=H2Pc_MO_125, OrbitalName=HOMO-8, OrbitalEnergy=-7.104, Occupation=2, Symmetry=b1g
CubeName=H2Pc_MO_126, OrbitalName=HOMO-7, OrbitalEnergy=-7.020, Occupation=2, Symmetry=b3g
CubeName=H2Pc_MO_127, OrbitalName=HOMO-6, OrbitalEnergy=-6.986, Occupation=2, Symmetry=b2g
CubeName=H2Pc_MO_128, OrbitalName=HOMO-5, OrbitalEnergy=-6.895, Occupation=2, Symmetry=au
CubeName=H2Pc_MO_129, OrbitalName=HOMO-4, OrbitalEnergy=-6.793, Occupation=2, Symmetry=b3g
CubeName=H2Pc_MO_130, OrbitalName=HOMO-3, OrbitalEnergy=-6.746, Occupation=2, Symmetry=b1u
CubeName=H2Pc_MO_131, OrbitalName=HOMO-2, OrbitalEnergy=-6.471, Occupation=2, Symmetry=b2g
CubeName=H2Pc_MO_132, OrbitalName=HOMO-1, OrbitalEnergy=-6.428, Occupation=2, Symmetry=b1u
CubeName=H2Pc_MO_133, OrbitalName=HOMO, OrbitalEnergy=-4.871, Occupation=2, Symmetry=au
CubeName=H2Pc_MO_134, OrbitalName=LUMO, OrbitalEnergy=-3.125, Occupation=0, Symmetry=b3g
CubeName=H2Pc_MO_135, OrbitalName=LUMO+1, OrbitalEnergy=-3.085, Occupation=0, Symmetry=b2g
CubeName=H2Pc_MO_136, OrbitalName=LUMO+2, OrbitalEnergy=-1.390, Occupation=0, Symmetry=au
CubeName=H2Pc_MO_137, OrbitalName=LUMO+3, OrbitalEnergy=-1.190, Occupation=0, Symmetry=b1u
moleculeID=118
ShortName=FePc, FullName=Fe-phthalocyanine, Formula=FeC32H16N8, Orientation=xy, Charge=0, MagneticMoment=2, IP=4.78, EA=3.21, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=32, PathToCubefiles=HSE/FePc/charge0mult3/
CubeName=FePc_MO_alpha_135, OrbitalName=HOMO-11alpha, OrbitalEnergy=-7.461, Occupation=1, Symmetry=a1u
CubeName=FePc_MO_alpha_136, OrbitalName=HOMO-10alpha, OrbitalEnergy=-7.007, Occupation=1, Symmetry=a2u
CubeName=FePc_MO_alpha_137, OrbitalName=HOMO-9alpha, OrbitalEnergy=-6.923, Occupation=1, Symmetry=b1u
CubeName=FePc_MO_alpha_138, OrbitalName=HOMO-8alpha, OrbitalEnergy=-6.889, Occupation=1, Symmetry=eg
CubeName=FePc_MO_alpha_139, OrbitalName=HOMO-7alpha, OrbitalEnergy=-6.889, Occupation=1, Symmetry=eg
CubeName=FePc_MO_alpha_140, OrbitalName=HOMO-6alpha, OrbitalEnergy=-6.724, Occupation=1, Symmetry=a2u
CubeName=FePc_MO_alpha_141, OrbitalName=HOMO-5alpha, OrbitalEnergy=-6.681, Occupation=1, Symmetry=b2u
CubeName=FePc_MO_alpha_142, OrbitalName=HOMO-4alpha, OrbitalEnergy=-6.627, Occupation=1, Symmetry=b2g
CubeName=FePc_MO_alpha_143, OrbitalName=HOMO-3alpha, OrbitalEnergy=-6.358, Occupation=1, Symmetry=eg
CubeName=FePc_MO_alpha_144, OrbitalName=HOMO-2alpha, OrbitalEnergy=-6.358, Occupation=1, Symmetry=eg
CubeName=FePc_MO_alpha_145, OrbitalName=HOMO-1alpha, OrbitalEnergy=-6.335, Occupation=1, Symmetry=a1g
CubeName=FePc_MO_alpha_146, OrbitalName=HOMOalpha, OrbitalEnergy=-4.875, Occupation=1, Symmetry=a1u
CubeName=FePc_MO_alpha_147, OrbitalName=LUMOalpha, OrbitalEnergy=-3.000, Occupation=0, Symmetry=eg
CubeName=FePc_MO_alpha_148, OrbitalName=LUMO+1alpha, OrbitalEnergy=-3.000, Occupation=0, Symmetry=eg
CubeName=FePc_MO_alpha_149, OrbitalName=LUMO+2alpha, OrbitalEnergy=-1.354, Occupation=0, Symmetry=b1u
CubeName=FePc_MO_alpha_150, OrbitalName=LUMO+3alpha, OrbitalEnergy=-1.183, Occupation=0, Symmetry=b2u
CubeName=FePc_MO_beta_133, OrbitalName=HOMO-11beta, OrbitalEnergy=-7.348, Occupation=1, Symmetry=b2g
CubeName=FePc_MO_beta_134, OrbitalName=HOMO-10beta, OrbitalEnergy=-7.065, Occupation=1, Symmetry=a2u
CubeName=FePc_MO_beta_135, OrbitalName=HOMO-9beta, OrbitalEnergy=-6.909, Occupation=1, Symmetry=b1u
CubeName=FePc_MO_beta_136, OrbitalName=HOMO-8beta, OrbitalEnergy=-6.895, Occupation=1, Symmetry=eg
CubeName=FePc_MO_beta_137, OrbitalName=HOMO-7beta, OrbitalEnergy=-6.895, Occupation=1, Symmetry=eg
CubeName=FePc_MO_beta_138, OrbitalName=HOMO-6beta, OrbitalEnergy=-6.852, Occupation=1, Symmetry=eg
CubeName=FePc_MO_beta_139, OrbitalName=HOMO-5beta, OrbitalEnergy=-6.852, Occupation=1, Symmetry=eg
CubeName=FePc_MO_beta_140, OrbitalName=HOMO-4beta, OrbitalEnergy=-6.734, Occupation=1, Symmetry=a2u
CubeName=FePc_MO_beta_141, OrbitalName=HOMO-3beta, OrbitalEnergy=-6.690, Occupation=1, Symmetry=b2u
CubeName=FePc_MO_beta_142, OrbitalName=HOMO-2beta, OrbitalEnergy=-5.682, Occupation=1, Symmetry=b2g
CubeName=FePc_MO_beta_143, OrbitalName=HOMO-1beta, OrbitalEnergy=-5.340, Occupation=1, Symmetry=a1g
CubeName=FePc_MO_beta_144, OrbitalName=HOMObeta, OrbitalEnergy=-4.785, Occupation=1, Symmetry=a1u
CubeName=FePc_MO_beta_145, OrbitalName=LUMObeta, OrbitalEnergy=-3.206, Occupation=0, Symmetry=eg
CubeName=FePc_MO_beta_146, OrbitalName=LUMO+1beta, OrbitalEnergy=-3.206, Occupation=0, Symmetry=eg
CubeName=FePc_MO_beta_147, OrbitalName=LUMO+2beta, OrbitalEnergy=-1.349, Occupation=0, Symmetry=b1u
CubeName=FePc_MO_beta_148, OrbitalName=LUMO+3beta, OrbitalEnergy=-1.181, Occupation=0, Symmetry=b2u
moleculeID=119
ShortName=CoPc, FullName=Co-phthalocyanine, Formula=CoC32H16N8, Orientation=xy, Charge=0, MagneticMoment=1, IP=4.19, EA=4.13, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=32, PathToCubefiles=HSE/CoPc/charge0mult2/
CubeName=CoPc_MO_alpha_135, OrbitalName=HOMO-11alpha, OrbitalEnergy=-7.017, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_136, OrbitalName=HOMO-10alpha, OrbitalEnergy=-7.017, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_137, OrbitalName=HOMO-9alpha, OrbitalEnergy=-6.994, Occupation=1, Symmetry=b1u
CubeName=CoPc_MO_alpha_138, OrbitalName=HOMO-8alpha, OrbitalEnergy=-6.946, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_139, OrbitalName=HOMO-7alpha, OrbitalEnergy=-6.946, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_140, OrbitalName=HOMO-6alpha, OrbitalEnergy=-6.726, Occupation=1, Symmetry=a2u
CubeName=CoPc_MO_alpha_141, OrbitalName=HOMO-5alpha, OrbitalEnergy=-6.709, Occupation=1, Symmetry=b2u
CubeName=CoPc_MO_alpha_142, OrbitalName=HOMO-4alpha, OrbitalEnergy=-6.630, Occupation=1, Symmetry=b2g
CubeName=CoPc_MO_alpha_143, OrbitalName=HOMO-3alpha, OrbitalEnergy=-6.178, Occupation=1, Symmetry=a1g
CubeName=CoPc_MO_alpha_144, OrbitalName=HOMO-2alpha, OrbitalEnergy=-5.346, Occupation=1, Symmetry=a1u
CubeName=CoPc_MO_alpha_145, OrbitalName=HOMO-1alpha, OrbitalEnergy=-4.189, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_146, OrbitalName=HOMOalpha, OrbitalEnergy=-4.189, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_147, OrbitalName=LUMOalpha, OrbitalEnergy=-2.496, Occupation=0, Symmetry=eg
CubeName=CoPc_MO_alpha_148, OrbitalName=LUMO+1alpha, OrbitalEnergy=-2.496, Occupation=0, Symmetry=eg
CubeName=CoPc_MO_alpha_149, OrbitalName=LUMO+2alpha, OrbitalEnergy=-1.452, Occupation=0, Symmetry=b1u
CubeName=CoPc_MO_alpha_150, OrbitalName=LUMO+3alpha, OrbitalEnergy=-1.390, Occupation=0, Symmetry=b2u
CubeName=CoPc_MO_beta_134, OrbitalName=HOMO-11beta, OrbitalEnergy=-7.505, Occupation=1, Symmetry=eu
CubeName=CoPc_MO_beta_135, OrbitalName=HOMO-10beta, OrbitalEnergy=-7.264, Occupation=1, Symmetry=a1u
CubeName=CoPc_MO_beta_136, OrbitalName=HOMO-9beta, OrbitalEnergy=-7.106, Occupation=1, Symmetry=a2u
CubeName=CoPc_MO_beta_137, OrbitalName=HOMO-8beta, OrbitalEnergy=-6.857, Occupation=1, Symmetry=b2g
CubeName=CoPc_MO_beta_138, OrbitalName=HOMO-7beta, OrbitalEnergy=-6.820, Occupation=1, Symmetry=b1u
CubeName=CoPc_MO_beta_139, OrbitalName=HOMO-6beta, OrbitalEnergy=-6.799, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_beta_140, OrbitalName=HOMO-5beta, OrbitalEnergy=-6.799, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_beta_141, OrbitalName=HOMO-4beta, OrbitalEnergy=-6.769, Occupation=1, Symmetry=a1g
CubeName=CoPc_MO_beta_142, OrbitalName=HOMO-3beta, OrbitalEnergy=-6.724, Occupation=1, Symmetry=a2u
CubeName=CoPc_MO_beta_143, OrbitalName=HOMO-2beta, OrbitalEnergy=-6.689, Occupation=1, Symmetry=b2u
CubeName=CoPc_MO_beta_144, OrbitalName=HOMO-1beta, OrbitalEnergy=-6.426, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_beta_145, OrbitalName=HOMObeta, OrbitalEnergy=-6.426, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_beta_146, OrbitalName=LUMObeta, OrbitalEnergy=-4.134, Occupation=0, Symmetry=a1u
CubeName=CoPc_MO_beta_147, OrbitalName=LUMO+1beta, OrbitalEnergy=-2.633, Occupation=0, Symmetry=eg
CubeName=CoPc_MO_beta_148, OrbitalName=LUMO+2beta, OrbitalEnergy=-2.633, Occupation=0, Symmetry=eg
CubeName=CoPc_MO_beta_149, OrbitalName=LUMO+3beta, OrbitalEnergy=-1.263, Occupation=0, Symmetry=b1g
moleculeID=120
ShortName=NiPc, FullName=Ni-phthalocyanine, Formula=NiC32H16N8, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.83, EA=3.00, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/NiPc/charge0mult1/
CubeName=NiPc_MO_135, OrbitalName=HOMO-11, OrbitalEnergy=-7.438, Occupation=2, Symmetry=a1u
CubeName=NiPc_MO_136, OrbitalName=HOMO-10, OrbitalEnergy=-7.171, Occupation=2, Symmetry=a2u
CubeName=NiPc_MO_137, OrbitalName=HOMO-9, OrbitalEnergy=-7.039, Occupation=2, Symmetry=b2g
CubeName=NiPc_MO_138, OrbitalName=HOMO-8, OrbitalEnergy=-6.905, Occupation=2, Symmetry=b1u
CubeName=NiPc_MO_139, OrbitalName=HOMO-7, OrbitalEnergy=-6.875, Occupation=2, Symmetry=eg
CubeName=NiPc_MO_140, OrbitalName=HOMO-6, OrbitalEnergy=-6.875, Occupation=2, Symmetry=eg
CubeName=NiPc_MO_141, OrbitalName=HOMO-5, OrbitalEnergy=-6.746, Occupation=2, Symmetry=a2u
CubeName=NiPc_MO_142, OrbitalName=HOMO-4, OrbitalEnergy=-6.720, Occupation=2, Symmetry=b2u
CubeName=NiPc_MO_143, OrbitalName=HOMO-3, OrbitalEnergy=-6.631, Occupation=2, Symmetry=a1g
CubeName=NiPc_MO_144, OrbitalName=HOMO-2, OrbitalEnergy=-6.244, Occupation=2, Symmetry=eg
CubeName=NiPc_MO_145, OrbitalName=HOMO-1, OrbitalEnergy=-6.244, Occupation=2, Symmetry=eg
CubeName=NiPc_MO_146, OrbitalName=HOMO, OrbitalEnergy=-4.828, Occupation=2, Symmetry=a1u
CubeName=NiPc_MO_147, OrbitalName=LUMO, OrbitalEnergy=-2.996, Occupation=0, Symmetry=eg
CubeName=NiPc_MO_148, OrbitalName=LUMO+1, OrbitalEnergy=-2.996, Occupation=0, Symmetry=eg
CubeName=NiPc_MO_149, OrbitalName=LUMO+2, OrbitalEnergy=-1.507, Occupation=0, Symmetry=b1g
CubeName=NiPc_MO_150, OrbitalName=LUMO+3, OrbitalEnergy=-1.311, Occupation=0, Symmetry=b1u
moleculeID=121
ShortName=CuPc, FullName=Cu-phthalocyanine, Formula=CuC32H16N8, Orientation=xy, Charge=0, MagneticMoment=1, IP=4.82, EA=3.04, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=32, PathToCubefiles=HSE/CuPc/charge0mult2/
CubeName=CuPc_MO_alpha_136, OrbitalName=HOMO-11alpha, OrbitalEnergy=-7.423, Occupation=1, Symmetry=a1u
CubeName=CuPc_MO_alpha_137, OrbitalName=HOMO-10alpha, OrbitalEnergy=-7.064, Occupation=1, Symmetry=a2u
CubeName=CuPc_MO_alpha_138, OrbitalName=HOMO-9alpha, OrbitalEnergy=-7.045, Occupation=1, Symmetry=b2g
CubeName=CuPc_MO_alpha_139, OrbitalName=HOMO-8alpha, OrbitalEnergy=-6.895, Occupation=1, Symmetry=b1u
CubeName=CuPc_MO_alpha_140, OrbitalName=HOMO-7alpha, OrbitalEnergy=-6.864, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_alpha_141, OrbitalName=HOMO-6alpha, OrbitalEnergy=-6.864, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_alpha_142, OrbitalName=HOMO-5alpha, OrbitalEnergy=-6.723, Occupation=1, Symmetry=a2u
CubeName=CuPc_MO_alpha_143, OrbitalName=HOMO-4alpha, OrbitalEnergy=-6.682, Occupation=1, Symmetry=b2u
CubeName=CuPc_MO_alpha_144, OrbitalName=HOMO-3alpha, OrbitalEnergy=-6.647, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_alpha_145, OrbitalName=HOMO-2alpha, OrbitalEnergy=-6.647, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_alpha_146, OrbitalName=HOMO-1alpha, OrbitalEnergy=-6.183, Occupation=1, Symmetry=b1g
CubeName=CuPc_MO_alpha_147, OrbitalName=HOMOalpha, OrbitalEnergy=-4.817, Occupation=1, Symmetry=a1u
CubeName=CuPc_MO_alpha_148, OrbitalName=LUMOalpha, OrbitalEnergy=-3.036, Occupation=0, Symmetry=eg
CubeName=CuPc_MO_alpha_149, OrbitalName=LUMO+1alpha, OrbitalEnergy=-3.036, Occupation=0, Symmetry=eg
CubeName=CuPc_MO_alpha_150, OrbitalName=LUMO+2alpha, OrbitalEnergy=-1.336, Occupation=0, Symmetry=b1u
CubeName=CuPc_MO_alpha_151, OrbitalName=LUMO+3alpha, OrbitalEnergy=-1.159, Occupation=0, Symmetry=b2u
CubeName=CuPc_MO_beta_135, OrbitalName=HOMO-11beta, OrbitalEnergy=-7.531, Occupation=1, Symmetry=eu
CubeName=CuPc_MO_beta_136, OrbitalName=HOMO-10beta, OrbitalEnergy=-7.427, Occupation=1, Symmetry=a1u
CubeName=CuPc_MO_beta_137, OrbitalName=HOMO-9beta, OrbitalEnergy=-7.019, Occupation=1, Symmetry=b2g
CubeName=CuPc_MO_beta_138, OrbitalName=HOMO-8beta, OrbitalEnergy=-7.003, Occupation=1, Symmetry=a2u
CubeName=CuPc_MO_beta_139, OrbitalName=HOMO-7beta, OrbitalEnergy=-6.897, Occupation=1, Symmetry=b1u
CubeName=CuPc_MO_beta_140, OrbitalName=HOMO-6beta, OrbitalEnergy=-6.865, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_beta_141, OrbitalName=HOMO-5beta, OrbitalEnergy=-6.865, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_beta_142, OrbitalName=HOMO-4beta, OrbitalEnergy=-6.716, Occupation=1, Symmetry=a2u
CubeName=CuPc_MO_beta_143, OrbitalName=HOMO-3beta, OrbitalEnergy=-6.653, Occupation=1, Symmetry=b2u
CubeName=CuPc_MO_beta_144, OrbitalName=HOMO-2beta, OrbitalEnergy=-6.576, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_beta_145, OrbitalName=HOMO-1beta, OrbitalEnergy=-6.576, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_beta_146, OrbitalName=HOMObeta, OrbitalEnergy=-4.833, Occupation=1, Symmetry=a1u
CubeName=CuPc_MO_beta_147, OrbitalName=LUMObeta, OrbitalEnergy=-3.017, Occupation=0, Symmetry=eg
CubeName=CuPc_MO_beta_148, OrbitalName=LUMO+1beta, OrbitalEnergy=-3.017, Occupation=0, Symmetry=eg
CubeName=CuPc_MO_beta_149, OrbitalName=LUMO+2beta, OrbitalEnergy=-1.785, Occupation=0, Symmetry=b1g
CubeName=CuPc_MO_beta_150, OrbitalName=LUMO+3beta, OrbitalEnergy=-1.336, Occupation=0, Symmetry=b1u
moleculeID=122
ShortName=H2porphin, FullName=H2-porphine, Formula=C20H14N4, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.04, EA=2.53, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/H2porphin/charge0mult1/
CubeName=H2porphin_MO_70, OrbitalName=HOMO-11, OrbitalEnergy=-9.760, Occupation=2, Symmetry=b2u
CubeName=H2porphin_MO_71, OrbitalName=HOMO-10, OrbitalEnergy=-8.701, Occupation=2, Symmetry=au
CubeName=H2porphin_MO_72, OrbitalName=HOMO-9, OrbitalEnergy=-7.631, Occupation=2, Symmetry=b2g
CubeName=H2porphin_MO_73, OrbitalName=HOMO-8, OrbitalEnergy=-7.392, Occupation=2, Symmetry=b3g
CubeName=H2porphin_MO_74, OrbitalName=HOMO-7, OrbitalEnergy=-7.163, Occupation=2, Symmetry=b3u
CubeName=H2porphin_MO_75, OrbitalName=HOMO-6, OrbitalEnergy=-7.152, Occupation=2, Symmetry=ag
CubeName=H2porphin_MO_76, OrbitalName=HOMO-5, OrbitalEnergy=-7.126, Occupation=2, Symmetry=b1u
CubeName=H2porphin_MO_77, OrbitalName=HOMO-4, OrbitalEnergy=-7.071, Occupation=2, Symmetry=b3g
CubeName=H2porphin_MO_78, OrbitalName=HOMO-3, OrbitalEnergy=-6.397, Occupation=2, Symmetry=b1u
CubeName=H2porphin_MO_79, OrbitalName=HOMO-2, OrbitalEnergy=-6.259, Occupation=2, Symmetry=b2g
CubeName=H2porphin_MO_80, OrbitalName=HOMO-1, OrbitalEnergy=-5.186, Occupation=2, Symmetry=au
CubeName=H2porphin_MO_81, OrbitalName=HOMO, OrbitalEnergy=-5.040, Occupation=2, Symmetry=b1u
CubeName=H2porphin_MO_82, OrbitalName=LUMO, OrbitalEnergy=-2.533, Occupation=0, Symmetry=b2g
CubeName=H2porphin_MO_83, OrbitalName=LUMO+1, OrbitalEnergy=-2.514, Occupation=0, Symmetry=b3g
CubeName=H2porphin_MO_84, OrbitalName=LUMO+2, OrbitalEnergy=-0.891, Occupation=0, Symmetry=au
CubeName=H2porphin_MO_85, OrbitalName=LUMO+3, OrbitalEnergy=1.059, Occupation=0, Symmetry=b1u
moleculeID=123
ShortName=H2TPP, FullName=H2-tetraphenyl-porph, Formula=C44H30N4, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.82, EA=2.49, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/H2TPP/charge0mult1/
CubeName=H2TPP_MO_150, OrbitalName=HOMO-11, OrbitalEnergy=-6.751, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_151, OrbitalName=HOMO-10, OrbitalEnergy=-6.736, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_152, OrbitalName=HOMO-9, OrbitalEnergy=-6.732, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_153, OrbitalName=HOMO-8, OrbitalEnergy=-6.708, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_154, OrbitalName=HOMO-7, OrbitalEnergy=-6.696, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_155, OrbitalName=HOMO-6, OrbitalEnergy=-6.654, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_156, OrbitalName=HOMO-5, OrbitalEnergy=-6.583, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_157, OrbitalName=HOMO-4, OrbitalEnergy=-6.518, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_158, OrbitalName=HOMO-3, OrbitalEnergy=-6.208, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_159, OrbitalName=HOMO-2, OrbitalEnergy=-6.101, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_160, OrbitalName=HOMO-1, OrbitalEnergy=-5.090, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_161, OrbitalName=HOMO, OrbitalEnergy=-4.818, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_162, OrbitalName=LUMO, OrbitalEnergy=-2.487, Occupation=0, Symmetry=b3
CubeName=H2TPP_MO_163, OrbitalName=LUMO+1, OrbitalEnergy=-2.475, Occupation=0, Symmetry=b2
CubeName=H2TPP_MO_164, OrbitalName=LUMO+2, OrbitalEnergy=-0.885, Occupation=0, Symmetry=a1
CubeName=H2TPP_MO_165, OrbitalName=LUMO+3, OrbitalEnergy=-0.377, Occupation=0, Symmetry=a1
moleculeID=124
ShortName=MgTPP, FullName=Mg-tetraphenyl-porph, Formula=MgC44H28N4, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.81, EA=2.43, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/MgTPP/charge0mult1/
CubeName=MgTPP_MO_155, OrbitalName=HOMO-11, OrbitalEnergy=-6.722, Occupation=2, Symmetry=a1
CubeName=MgTPP_MO_156, OrbitalName=HOMO-10, OrbitalEnergy=-6.716, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_157, OrbitalName=HOMO-9, OrbitalEnergy=-6.716, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_158, OrbitalName=HOMO-8, OrbitalEnergy=-6.635, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_159, OrbitalName=HOMO-7, OrbitalEnergy=-6.616, Occupation=2, Symmetry=b1
CubeName=MgTPP_MO_160, OrbitalName=HOMO-6, OrbitalEnergy=-6.544, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_161, OrbitalName=HOMO-5, OrbitalEnergy=-6.544, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_162, OrbitalName=HOMO-4, OrbitalEnergy=-6.365, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_163, OrbitalName=HOMO-3, OrbitalEnergy=-6.365, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_164, OrbitalName=HOMO-2, OrbitalEnergy=-6.295, Occupation=2, Symmetry=b2
CubeName=MgTPP_MO_165, OrbitalName=HOMO-1, OrbitalEnergy=-5.016, Occupation=2, Symmetry=a1
CubeName=MgTPP_MO_166, OrbitalName=HOMO, OrbitalEnergy=-4.812, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_167, OrbitalName=LUMO, OrbitalEnergy=-2.427, Occupation=0, Symmetry=e
CubeName=MgTPP_MO_168, OrbitalName=LUMO+1, OrbitalEnergy=-2.427, Occupation=0, Symmetry=e
CubeName=MgTPP_MO_169, OrbitalName=LUMO+2, OrbitalEnergy=-0.852, Occupation=0, Symmetry=b1
CubeName=MgTPP_MO_170, OrbitalName=LUMO+3, OrbitalEnergy=-0.338, Occupation=0, Symmetry=b1
moleculeID=125
ShortName=TCNQ, FullName=tetracyanoquinodimet, Formula=C12H4N4, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.23, EA=5.12, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/TCNQ/charge0mult1/
CubeName=TCNQ_MO_41, OrbitalName=HOMO-11, OrbitalEnergy=-11.004, Occupation=2, Symmetry=ag
CubeName=TCNQ_MO_42, OrbitalName=HOMO-10, OrbitalEnergy=-10.841, Occupation=2, Symmetry=b3u
CubeName=TCNQ_MO_43, OrbitalName=HOMO-9, OrbitalEnergy=-10.761, Occupation=2, Symmetry=b1g
CubeName=TCNQ_MO_44, OrbitalName=HOMO-8, OrbitalEnergy=-10.378, Occupation=2, Symmetry=ag
CubeName=TCNQ_MO_45, OrbitalName=HOMO-7, OrbitalEnergy=-10.255, Occupation=2, Symmetry=b2u
CubeName=TCNQ_MO_46, OrbitalName=HOMO-6, OrbitalEnergy=-10.243, Occupation=2, Symmetry=b2g
CubeName=TCNQ_MO_47, OrbitalName=HOMO-5, OrbitalEnergy=-10.237, Occupation=2, Symmetry=au
CubeName=TCNQ_MO_48, OrbitalName=HOMO-4, OrbitalEnergy=-9.951, Occupation=2, Symmetry=b3u
CubeName=TCNQ_MO_49, OrbitalName=HOMO-3, OrbitalEnergy=-9.932, Occupation=2, Symmetry=b1g
CubeName=TCNQ_MO_50, OrbitalName=HOMO-2, OrbitalEnergy=-9.276, Occupation=2, Symmetry=b3g
CubeName=TCNQ_MO_51, OrbitalName=HOMO-1, OrbitalEnergy=-8.857, Occupation=2, Symmetry=b2g
CubeName=TCNQ_MO_52, OrbitalName=HOMO, OrbitalEnergy=-7.235, Occupation=2, Symmetry=b1u
CubeName=TCNQ_MO_53, OrbitalName=LUMO, OrbitalEnergy=-5.118, Occupation=0, Symmetry=b3g
CubeName=TCNQ_MO_54, OrbitalName=LUMO+1, OrbitalEnergy=-2.010, Occupation=0, Symmetry=b1u
CubeName=TCNQ_MO_55, OrbitalName=LUMO+2, OrbitalEnergy=-1.952, Occupation=0, Symmetry=au
CubeName=TCNQ_MO_56, OrbitalName=LUMO+3, OrbitalEnergy=-1.205, Occupation=0, Symmetry=ag
moleculeID=126
ShortName=phenazine, FullName=phenazine, Formula=C12H8N2, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.96, EA=2.71, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/phenazine/charge0mult1/
CubeName=phenazine_MO_36, OrbitalName=HOMO-11, OrbitalEnergy=-10.611, Occupation=2, Symmetry=b3u
CubeName=phenazine_MO_37, OrbitalName=HOMO-10, OrbitalEnergy=-10.155, Occupation=2, Symmetry=ag
CubeName=phenazine_MO_38, OrbitalName=HOMO-9, OrbitalEnergy=-10.069, Occupation=2, Symmetry=b3g
CubeName=phenazine_MO_39, OrbitalName=HOMO-8, OrbitalEnergy=-9.644, Occupation=2, Symmetry=b1g
CubeName=phenazine_MO_40, OrbitalName=HOMO-7, OrbitalEnergy=-9.636, Occupation=2, Symmetry=b2u
CubeName=phenazine_MO_41, OrbitalName=HOMO-6, OrbitalEnergy=-9.397, Occupation=2, Symmetry=b2g
CubeName=phenazine_MO_42, OrbitalName=HOMO-5, OrbitalEnergy=-8.723, Occupation=2, Symmetry=b1u
CubeName=phenazine_MO_43, OrbitalName=HOMO-4, OrbitalEnergy=-8.282, Occupation=2, Symmetry=b3u
CubeName=phenazine_MO_44, OrbitalName=HOMO-3, OrbitalEnergy=-7.130, Occupation=2, Symmetry=au
CubeName=phenazine_MO_45, OrbitalName=HOMO-2, OrbitalEnergy=-6.739, Occupation=2, Symmetry=b3g
CubeName=phenazine_MO_46, OrbitalName=HOMO-1, OrbitalEnergy=-6.555, Occupation=2, Symmetry=ag
CubeName=phenazine_MO_47, OrbitalName=HOMO, OrbitalEnergy=-5.963, Occupation=2, Symmetry=b2g
CubeName=phenazine_MO_48, OrbitalName=LUMO, OrbitalEnergy=-2.712, Occupation=0, Symmetry=b1u
CubeName=phenazine_MO_49, OrbitalName=LUMO+1, OrbitalEnergy=-0.931, Occupation=0, Symmetry=au
CubeName=phenazine_MO_50, OrbitalName=LUMO+2, OrbitalEnergy=-0.286, Occupation=0, Symmetry=b3g
CubeName=phenazine_MO_51, OrbitalName=LUMO+3, OrbitalEnergy=0.328, Occupation=0, Symmetry=b1u
moleculeID=127
ShortName=2P, FullName=biphenyl, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.85, EA=-0.70, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/2P/charge0mult1/
CubeName=2P_MO_30, OrbitalName=HOMO-11, OrbitalEnergy=-13.720, Occupation=2, Symmetry=ag
CubeName=2P_MO_31, OrbitalName=HOMO-10, OrbitalEnergy=-13.324, Occupation=2, Symmetry=b1g
CubeName=2P_MO_32, OrbitalName=HOMO-9, OrbitalEnergy=-12.819, Occupation=2, Symmetry=b1u
CubeName=2P_MO_33, OrbitalName=HOMO-8, OrbitalEnergy=-11.995, Occupation=2, Symmetry=b3g
CubeName=2P_MO_34, OrbitalName=HOMO-7, OrbitalEnergy=-11.962, Occupation=2, Symmetry=b2u
CubeName=2P_MO_35, OrbitalName=HOMO-6, OrbitalEnergy=-11.787, Occupation=2, Symmetry=b3u
CubeName=2P_MO_36, OrbitalName=HOMO-5, OrbitalEnergy=-11.318, Occupation=2, Symmetry=ag
CubeName=2P_MO_37, OrbitalName=HOMO-4, OrbitalEnergy=-10.962, Occupation=2, Symmetry=b1g
CubeName=2P_MO_38, OrbitalName=HOMO-3, OrbitalEnergy=-9.787, Occupation=2, Symmetry=b1u
CubeName=2P_MO_39, OrbitalName=HOMO-2, OrbitalEnergy=-8.917, Occupation=2, Symmetry=b2g
CubeName=2P_MO_40, OrbitalName=HOMO-1, OrbitalEnergy=-8.769, Occupation=2, Symmetry=au
CubeName=2P_MO_41, OrbitalName=HOMO, OrbitalEnergy=-7.849, Occupation=2, Symmetry=b3g
CubeName=2P_MO_42, OrbitalName=LUMO, OrbitalEnergy=0.704, Occupation=0, Symmetry=b1u
CubeName=2P_MO_43, OrbitalName=LUMO+1, OrbitalEnergy=1.546, Occupation=0, Symmetry=b2g
CubeName=2P_MO_44, OrbitalName=LUMO+2, OrbitalEnergy=2.098, Occupation=0, Symmetry=au
CubeName=2P_MO_45, OrbitalName=LUMO+3, OrbitalEnergy=2.947, Occupation=0, Symmetry=b3g
moleculeID=128
ShortName=3P, FullName=terphenyl, Formula=C18H14, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.32, EA=-0.10, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/3P/charge0mult1/
CubeName=3P_MO_50, OrbitalName=HOMO-11, OrbitalEnergy=-11.765, Occupation=2, Symmetry=b1g
CubeName=3P_MO_51, OrbitalName=HOMO-10, OrbitalEnergy=-11.675, Occupation=2, Symmetry=b1u
CubeName=3P_MO_52, OrbitalName=HOMO-9, OrbitalEnergy=-11.374, Occupation=2, Symmetry=b2u
CubeName=3P_MO_53, OrbitalName=HOMO-8, OrbitalEnergy=-11.166, Occupation=2, Symmetry=b3u
CubeName=3P_MO_54, OrbitalName=HOMO-7, OrbitalEnergy=-11.139, Occupation=2, Symmetry=ag
CubeName=3P_MO_55, OrbitalName=HOMO-6, OrbitalEnergy=-10.617, Occupation=2, Symmetry=b1g
CubeName=3P_MO_56, OrbitalName=HOMO-5, OrbitalEnergy=-10.012, Occupation=2, Symmetry=b3g
CubeName=3P_MO_57, OrbitalName=HOMO-4, OrbitalEnergy=-8.821, Occupation=2, Symmetry=b2g
CubeName=3P_MO_58, OrbitalName=HOMO-3, OrbitalEnergy=-8.699, Occupation=2, Symmetry=au
CubeName=3P_MO_59, OrbitalName=HOMO-2, OrbitalEnergy=-8.696, Occupation=2, Symmetry=b1u
CubeName=3P_MO_60, OrbitalName=HOMO-1, OrbitalEnergy=-8.608, Occupation=2, Symmetry=b2g
CubeName=3P_MO_61, OrbitalName=HOMO, OrbitalEnergy=-7.318, Occupation=2, Symmetry=b3g
CubeName=3P_MO_62, OrbitalName=LUMO, OrbitalEnergy=0.102, Occupation=0, Symmetry=b1u
CubeName=3P_MO_63, OrbitalName=LUMO+1, OrbitalEnergy=1.274, Occupation=0, Symmetry=au
CubeName=3P_MO_64, OrbitalName=LUMO+2, OrbitalEnergy=1.642, Occupation=0, Symmetry=b3g
CubeName=3P_MO_65, OrbitalName=LUMO+3, OrbitalEnergy=1.656, Occupation=0, Symmetry=b2g
moleculeID=129
ShortName=4P, FullName=quaterphenyl, Formula=C24H18, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.03, EA=0.23, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/4P/charge0mult1/
CubeName=4P_MO_70, OrbitalName=HOMO-11, OrbitalEnergy=-11.130, Occupation=2, Symmetry=b2u
CubeName=4P_MO_71, OrbitalName=HOMO-10, OrbitalEnergy=-11.035, Occupation=2, Symmetry=ag
CubeName=4P_MO_72, OrbitalName=HOMO-9, OrbitalEnergy=-10.797, Occupation=2, Symmetry=b3u
CubeName=4P_MO_73, OrbitalName=HOMO-8, OrbitalEnergy=-10.430, Occupation=2, Symmetry=b1g
CubeName=4P_MO_74, OrbitalName=HOMO-7, OrbitalEnergy=-10.102, Occupation=2, Symmetry=b1u
CubeName=4P_MO_75, OrbitalName=HOMO-6, OrbitalEnergy=-9.150, Occupation=2, Symmetry=b3g
CubeName=4P_MO_76, OrbitalName=HOMO-5, OrbitalEnergy=-8.749, Occupation=2, Symmetry=b2g
CubeName=4P_MO_77, OrbitalName=HOMO-4, OrbitalEnergy=-8.659, Occupation=2, Symmetry=au
CubeName=4P_MO_78, OrbitalName=HOMO-3, OrbitalEnergy=-8.560, Occupation=2, Symmetry=b2g
CubeName=4P_MO_79, OrbitalName=HOMO-2, OrbitalEnergy=-8.503, Occupation=2, Symmetry=au
CubeName=4P_MO_80, OrbitalName=HOMO-1, OrbitalEnergy=-8.045, Occupation=2, Symmetry=b1u
CubeName=4P_MO_81, OrbitalName=HOMO, OrbitalEnergy=-7.029, Occupation=2, Symmetry=b3g
CubeName=4P_MO_82, OrbitalName=LUMO, OrbitalEnergy=-0.230, Occupation=0, Symmetry=b1u
CubeName=4P_MO_83, OrbitalName=LUMO+1, OrbitalEnergy=0.899, Occupation=0, Symmetry=b3g
CubeName=4P_MO_84, OrbitalName=LUMO+2, OrbitalEnergy=1.107, Occupation=0, Symmetry=b2g
CubeName=4P_MO_85, OrbitalName=LUMO+3, OrbitalEnergy=1.379, Occupation=0, Symmetry=au
moleculeID=130
ShortName=5P, FullName=quinquephenyl, Formula=C30H22, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.85, EA=0.43, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/5P/charge0mult1/
CubeName=5P_MO_90, OrbitalName=HOMO-11, OrbitalEnergy=-10.574, Occupation=2, Symmetry=b3u
CubeName=5P_MO_91, OrbitalName=HOMO-10, OrbitalEnergy=-10.317, Occupation=2, Symmetry=b1g
CubeName=5P_MO_92, OrbitalName=HOMO-9, OrbitalEnergy=-10.146, Occupation=2, Symmetry=b3g
CubeName=5P_MO_93, OrbitalName=HOMO-8, OrbitalEnergy=-9.415, Occupation=2, Symmetry=b1u
CubeName=5P_MO_94, OrbitalName=HOMO-7, OrbitalEnergy=-8.698, Occupation=2, Symmetry=b2g
CubeName=5P_MO_95, OrbitalName=HOMO-6, OrbitalEnergy=-8.629, Occupation=2, Symmetry=au
CubeName=5P_MO_96, OrbitalName=HOMO-5, OrbitalEnergy=-8.549, Occupation=2, Symmetry=b2g
CubeName=5P_MO_97, OrbitalName=HOMO-4, OrbitalEnergy=-8.546, Occupation=2, Symmetry=b3g
CubeName=5P_MO_98, OrbitalName=HOMO-3, OrbitalEnergy=-8.470, Occupation=2, Symmetry=au
CubeName=5P_MO_99, OrbitalName=HOMO-2, OrbitalEnergy=-8.434, Occupation=2, Symmetry=b2g
CubeName=5P_MO_100, OrbitalName=HOMO-1, OrbitalEnergy=-7.632, Occupation=2, Symmetry=b1u
CubeName=5P_MO_101, OrbitalName=HOMO, OrbitalEnergy=-6.855, Occupation=2, Symmetry=b3g
CubeName=5P_MO_102, OrbitalName=LUMO, OrbitalEnergy=-0.434, Occupation=0, Symmetry=b1u
CubeName=5P_MO_103, OrbitalName=LUMO+1, OrbitalEnergy=0.431, Occupation=0, Symmetry=b3g
CubeName=5P_MO_104, OrbitalName=LUMO+2, OrbitalEnergy=0.999, Occupation=0, Symmetry=au
CubeName=5P_MO_105, OrbitalName=LUMO+3, OrbitalEnergy=1.202, Occupation=0, Symmetry=b2g
moleculeID=131
ShortName=6P, FullName=sexiphenyl, Formula=C36H26, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.75, EA=0.56, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/6P/charge0mult1/
CubeName=6P_MO_110, OrbitalName=HOMO-11, OrbitalEnergy=-10.183, Occupation=2, Symmetry=b1u
CubeName=6P_MO_111, OrbitalName=HOMO-10, OrbitalEnergy=-9.597, Occupation=2, Symmetry=b3g
CubeName=6P_MO_112, OrbitalName=HOMO-9, OrbitalEnergy=-8.893, Occupation=2, Symmetry=b1u
CubeName=6P_MO_113, OrbitalName=HOMO-8, OrbitalEnergy=-8.672, Occupation=2, Symmetry=b2g
CubeName=6P_MO_114, OrbitalName=HOMO-7, OrbitalEnergy=-8.617, Occupation=2, Symmetry=au
CubeName=6P_MO_115, OrbitalName=HOMO-6, OrbitalEnergy=-8.552, Occupation=2, Symmetry=b2g
CubeName=6P_MO_116, OrbitalName=HOMO-5, OrbitalEnergy=-8.483, Occupation=2, Symmetry=au
CubeName=6P_MO_117, OrbitalName=HOMO-4, OrbitalEnergy=-8.419, Occupation=2, Symmetry=b2g
CubeName=6P_MO_118, OrbitalName=HOMO-3, OrbitalEnergy=-8.396, Occupation=2, Symmetry=au
CubeName=6P_MO_119, OrbitalName=HOMO-2, OrbitalEnergy=-8.126, Occupation=2, Symmetry=b3g
CubeName=6P_MO_120, OrbitalName=HOMO-1, OrbitalEnergy=-7.362, Occupation=2, Symmetry=b1u
CubeName=6P_MO_121, OrbitalName=HOMO, OrbitalEnergy=-6.750, Occupation=2, Symmetry=b3g
CubeName=6P_MO_122, OrbitalName=LUMO, OrbitalEnergy=-0.563, Occupation=0, Symmetry=b1u
CubeName=6P_MO_123, OrbitalName=LUMO+1, OrbitalEnergy=0.124, Occupation=0, Symmetry=b3g
CubeName=6P_MO_124, OrbitalName=LUMO+2, OrbitalEnergy=0.933, Occupation=0, Symmetry=b2g
CubeName=6P_MO_125, OrbitalName=LUMO+3, OrbitalEnergy=0.972, Occupation=0, Symmetry=b1u
moleculeID=132
ShortName=7P, FullName=septiphenyl, Formula=C42H30, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.67, EA=0.65, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/7P/charge0mult1/
CubeName=7P_MO_130, OrbitalName=HOMO-11, OrbitalEnergy=-9.135, Occupation=2, Symmetry=b3g
CubeName=7P_MO_131, OrbitalName=HOMO-10, OrbitalEnergy=-8.648, Occupation=2, Symmetry=b2g
CubeName=7P_MO_132, OrbitalName=HOMO-9, OrbitalEnergy=-8.604, Occupation=2, Symmetry=au
CubeName=7P_MO_133, OrbitalName=HOMO-8, OrbitalEnergy=-8.550, Occupation=2, Symmetry=b2g
CubeName=7P_MO_134, OrbitalName=HOMO-7, OrbitalEnergy=-8.491, Occupation=2, Symmetry=au
CubeName=7P_MO_135, OrbitalName=HOMO-6, OrbitalEnergy=-8.488, Occupation=2, Symmetry=b1u
CubeName=7P_MO_136, OrbitalName=HOMO-5, OrbitalEnergy=-8.432, Occupation=2, Symmetry=b2g
CubeName=7P_MO_137, OrbitalName=HOMO-4, OrbitalEnergy=-8.379, Occupation=2, Symmetry=au
CubeName=7P_MO_138, OrbitalName=HOMO-3, OrbitalEnergy=-8.364, Occupation=2, Symmetry=b2g
CubeName=7P_MO_139, OrbitalName=HOMO-2, OrbitalEnergy=-7.813, Occupation=2, Symmetry=b3g
CubeName=7P_MO_140, OrbitalName=HOMO-1, OrbitalEnergy=-7.168, Occupation=2, Symmetry=b1u
CubeName=7P_MO_141, OrbitalName=HOMO, OrbitalEnergy=-6.674, Occupation=2, Symmetry=b3g
CubeName=7P_MO_142, OrbitalName=LUMO, OrbitalEnergy=-0.654, Occupation=0, Symmetry=b1u
CubeName=7P_MO_143, OrbitalName=LUMO+1, OrbitalEnergy=-0.097, Occupation=0, Symmetry=b3g
CubeName=7P_MO_144, OrbitalName=LUMO+2, OrbitalEnergy=0.615, Occupation=0, Symmetry=b1u
CubeName=7P_MO_145, OrbitalName=LUMO+3, OrbitalEnergy=0.882, Occupation=0, Symmetry=au
moleculeID=133
ShortName=2A, FullName=naphthalene, Formula=C10H8, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.85, EA=-0.76, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/2A/charge0mult1/
CubeName=2A_MO_23, OrbitalName=HOMO-11, OrbitalEnergy=-14.420, Occupation=2, Symmetry=ag
CubeName=2A_MO_24, OrbitalName=HOMO-10, OrbitalEnergy=-13.758, Occupation=2, Symmetry=b1g
CubeName=2A_MO_25, OrbitalName=HOMO-9, OrbitalEnergy=-13.693, Occupation=2, Symmetry=b2u
CubeName=2A_MO_26, OrbitalName=HOMO-8, OrbitalEnergy=-13.283, Occupation=2, Symmetry=b3u
CubeName=2A_MO_27, OrbitalName=HOMO-7, OrbitalEnergy=-13.192, Occupation=2, Symmetry=b1u
CubeName=2A_MO_28, OrbitalName=HOMO-6, OrbitalEnergy=-12.363, Occupation=2, Symmetry=b2u
CubeName=2A_MO_29, OrbitalName=HOMO-5, OrbitalEnergy=-11.447, Occupation=2, Symmetry=b1g
CubeName=2A_MO_30, OrbitalName=HOMO-4, OrbitalEnergy=-11.336, Occupation=2, Symmetry=b3g
CubeName=2A_MO_31, OrbitalName=HOMO-3, OrbitalEnergy=-11.214, Occupation=2, Symmetry=ag
CubeName=2A_MO_32, OrbitalName=HOMO-2, OrbitalEnergy=-10.035, Occupation=2, Symmetry=b2g
CubeName=2A_MO_33, OrbitalName=HOMO-1, OrbitalEnergy=-8.649, Occupation=2, Symmetry=b1u
CubeName=2A_MO_34, OrbitalName=HOMO, OrbitalEnergy=-7.855, Occupation=2, Symmetry=au
CubeName=2A_MO_35, OrbitalName=LUMO, OrbitalEnergy=0.765, Occupation=0, Symmetry=b3g
CubeName=2A_MO_36, OrbitalName=LUMO+1, OrbitalEnergy=1.607, Occupation=0, Symmetry=b2g
CubeName=2A_MO_37, OrbitalName=LUMO+2, OrbitalEnergy=2.978, Occupation=0, Symmetry=b1u
CubeName=2A_MO_38, OrbitalName=LUMO+3, OrbitalEnergy=4.712, Occupation=0, Symmetry=ag
moleculeID=134
ShortName=3A, FullName=anthracene, Formula=C14H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.04, EA=0.13, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/3A/charge0mult1/
CubeName=3A_MO_36, OrbitalName=HOMO-11, OrbitalEnergy=-13.205, Occupation=2, Symmetry=b2u
CubeName=3A_MO_37, OrbitalName=HOMO-10, OrbitalEnergy=-12.728, Occupation=2, Symmetry=ag
CubeName=3A_MO_38, OrbitalName=HOMO-9, OrbitalEnergy=-12.430, Occupation=2, Symmetry=b3u
CubeName=3A_MO_39, OrbitalName=HOMO-8, OrbitalEnergy=-12.129, Occupation=2, Symmetry=b3g
CubeName=3A_MO_40, OrbitalName=HOMO-7, OrbitalEnergy=-11.508, Occupation=2, Symmetry=b2u
CubeName=3A_MO_41, OrbitalName=HOMO-6, OrbitalEnergy=-11.173, Occupation=2, Symmetry=b1g
CubeName=3A_MO_42, OrbitalName=HOMO-5, OrbitalEnergy=-10.901, Occupation=2, Symmetry=ag
CubeName=3A_MO_43, OrbitalName=HOMO-4, OrbitalEnergy=-10.402, Occupation=2, Symmetry=b1u
CubeName=3A_MO_44, OrbitalName=HOMO-3, OrbitalEnergy=-10.265, Occupation=2, Symmetry=b2g
CubeName=3A_MO_45, OrbitalName=HOMO-2, OrbitalEnergy=-9.003, Occupation=2, Symmetry=au
CubeName=3A_MO_46, OrbitalName=HOMO-1, OrbitalEnergy=-8.348, Occupation=2, Symmetry=b3g
CubeName=3A_MO_47, OrbitalName=HOMO, OrbitalEnergy=-7.043, Occupation=2, Symmetry=b2g
CubeName=3A_MO_48, OrbitalName=LUMO, OrbitalEnergy=-0.133, Occupation=0, Symmetry=b1u
CubeName=3A_MO_49, OrbitalName=LUMO+1, OrbitalEnergy=1.270, Occupation=0, Symmetry=au
CubeName=3A_MO_50, OrbitalName=LUMO+2, OrbitalEnergy=2.007, Occupation=0, Symmetry=b3g
CubeName=3A_MO_51, OrbitalName=LUMO+3, OrbitalEnergy=3.106, Occupation=0, Symmetry=b1u
moleculeID=135
ShortName=4A, FullName=tetracene, Formula=C18H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.50, EA=0.74, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/4A/charge0mult1/
CubeName=4A_MO_49, OrbitalName=HOMO-11, OrbitalEnergy=-11.879, Occupation=2, Symmetry=b3u
CubeName=4A_MO_50, OrbitalName=HOMO-10, OrbitalEnergy=-11.826, Occupation=2, Symmetry=ag
CubeName=4A_MO_51, OrbitalName=HOMO-9, OrbitalEnergy=-11.303, Occupation=2, Symmetry=b1u
CubeName=4A_MO_52, OrbitalName=HOMO-8, OrbitalEnergy=-11.062, Occupation=2, Symmetry=b2u
CubeName=4A_MO_53, OrbitalName=HOMO-7, OrbitalEnergy=-10.977, Occupation=2, Symmetry=b1g
CubeName=4A_MO_54, OrbitalName=HOMO-6, OrbitalEnergy=-10.703, Occupation=2, Symmetry=ag
CubeName=4A_MO_55, OrbitalName=HOMO-5, OrbitalEnergy=-10.308, Occupation=2, Symmetry=b2g
CubeName=4A_MO_56, OrbitalName=HOMO-4, OrbitalEnergy=-9.760, Occupation=2, Symmetry=b3g
CubeName=4A_MO_57, OrbitalName=HOMO-3, OrbitalEnergy=-9.500, Occupation=2, Symmetry=au
CubeName=4A_MO_58, OrbitalName=HOMO-2, OrbitalEnergy=-8.206, Occupation=2, Symmetry=b2g
CubeName=4A_MO_59, OrbitalName=HOMO-1, OrbitalEnergy=-8.145, Occupation=2, Symmetry=b1u
CubeName=4A_MO_60, OrbitalName=HOMO, OrbitalEnergy=-6.498, Occupation=2, Symmetry=au
CubeName=4A_MO_61, OrbitalName=LUMO, OrbitalEnergy=-0.739, Occupation=0, Symmetry=b3g
CubeName=4A_MO_62, OrbitalName=LUMO+1, OrbitalEnergy=1.037, Occupation=0, Symmetry=b2g
CubeName=4A_MO_63, OrbitalName=LUMO+2, OrbitalEnergy=1.161, Occupation=0, Symmetry=b1u
CubeName=4A_MO_64, OrbitalName=LUMO+3, OrbitalEnergy=2.486, Occupation=0, Symmetry=b3g
moleculeID=136
ShortName=5A, FullName=pentacene, Formula=C22H14, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.10, EA=1.18, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/5A/charge0mult1/
CubeName=5A_MO_62, OrbitalName=HOMO-11, OrbitalEnergy=-11.286, Occupation=2, Symmetry=ag
CubeName=5A_MO_63, OrbitalName=HOMO-10, OrbitalEnergy=-10.813, Occupation=2, Symmetry=b1g
CubeName=5A_MO_64, OrbitalName=HOMO-9, OrbitalEnergy=-10.779, Occupation=2, Symmetry=b2u
CubeName=5A_MO_65, OrbitalName=HOMO-8, OrbitalEnergy=-10.650, Occupation=2, Symmetry=b3g
CubeName=5A_MO_66, OrbitalName=HOMO-7, OrbitalEnergy=-10.548, Occupation=2, Symmetry=ag
CubeName=5A_MO_67, OrbitalName=HOMO-6, OrbitalEnergy=-10.275, Occupation=2, Symmetry=b2g
CubeName=5A_MO_68, OrbitalName=HOMO-5, OrbitalEnergy=-9.713, Occupation=2, Symmetry=au
CubeName=5A_MO_69, OrbitalName=HOMO-4, OrbitalEnergy=-9.285, Occupation=2, Symmetry=b1u
CubeName=5A_MO_70, OrbitalName=HOMO-3, OrbitalEnergy=-8.816, Occupation=2, Symmetry=b2g
CubeName=5A_MO_71, OrbitalName=HOMO-2, OrbitalEnergy=-7.988, Occupation=2, Symmetry=b3g
CubeName=5A_MO_72, OrbitalName=HOMO-1, OrbitalEnergy=-7.587, Occupation=2, Symmetry=au
CubeName=5A_MO_73, OrbitalName=HOMO, OrbitalEnergy=-6.101, Occupation=2, Symmetry=b2g
CubeName=5A_MO_74, OrbitalName=LUMO, OrbitalEnergy=-1.177, Occupation=0, Symmetry=b1u
CubeName=5A_MO_75, OrbitalName=LUMO+1, OrbitalEnergy=0.480, Occupation=0, Symmetry=b3g
CubeName=5A_MO_76, OrbitalName=LUMO+2, OrbitalEnergy=0.858, Occupation=0, Symmetry=au
CubeName=5A_MO_77, OrbitalName=LUMO+3, OrbitalEnergy=1.820, Occupation=0, Symmetry=b1u
moleculeID=137
ShortName=6A, FullName=hexacene, Formula=C26H16, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.82, EA=1.49, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/6A/charge0mult1/
CubeName=6A_MO_75, OrbitalName=HOMO-11, OrbitalEnergy=-10.708, Occupation=2, Symmetry=b1g
CubeName=6A_MO_76, OrbitalName=HOMO-10, OrbitalEnergy=-10.610, Occupation=2, Symmetry=b2u
CubeName=6A_MO_77, OrbitalName=HOMO-9, OrbitalEnergy=-10.453, Occupation=2, Symmetry=ag
CubeName=6A_MO_78, OrbitalName=HOMO-8, OrbitalEnergy=-10.252, Occupation=2, Symmetry=b2g
CubeName=6A_MO_79, OrbitalName=HOMO-7, OrbitalEnergy=-10.163, Occupation=2, Symmetry=b1u
CubeName=6A_MO_80, OrbitalName=HOMO-6, OrbitalEnergy=-9.835, Occupation=2, Symmetry=au
CubeName=6A_MO_81, OrbitalName=HOMO-5, OrbitalEnergy=-9.176, Occupation=2, Symmetry=b2g
CubeName=6A_MO_82, OrbitalName=HOMO-4, OrbitalEnergy=-8.951, Occupation=2, Symmetry=b3g
CubeName=6A_MO_83, OrbitalName=HOMO-3, OrbitalEnergy=-8.270, Occupation=2, Symmetry=au
CubeName=6A_MO_84, OrbitalName=HOMO-2, OrbitalEnergy=-7.886, Occupation=2, Symmetry=b1u
CubeName=6A_MO_85, OrbitalName=HOMO-1, OrbitalEnergy=-7.126, Occupation=2, Symmetry=b2g
CubeName=6A_MO_86, OrbitalName=HOMO, OrbitalEnergy=-5.823, Occupation=2, Symmetry=au
CubeName=6A_MO_87, OrbitalName=LUMO, OrbitalEnergy=-1.488, Occupation=0, Symmetry=b3g
CubeName=6A_MO_88, OrbitalName=LUMO+1, OrbitalEnergy=-0.039, Occupation=0, Symmetry=b1u
CubeName=6A_MO_89, OrbitalName=LUMO+2, OrbitalEnergy=0.735, Occupation=0, Symmetry=b2g
CubeName=6A_MO_90, OrbitalName=LUMO+3, OrbitalEnergy=1.238, Occupation=0, Symmetry=b3g
moleculeID=138
ShortName=7A, FullName=heptacene, Formula=C30H18, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.61, EA=1.73, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/7A/charge0mult1/
CubeName=7A_MO_88, OrbitalName=HOMO-11, OrbitalEnergy=-10.491, Occupation=2, Symmetry=b2u
CubeName=7A_MO_89, OrbitalName=HOMO-10, OrbitalEnergy=-10.378, Occupation=2, Symmetry=ag
CubeName=7A_MO_90, OrbitalName=HOMO-9, OrbitalEnergy=-10.222, Occupation=2, Symmetry=b2g
CubeName=7A_MO_91, OrbitalName=HOMO-8, OrbitalEnergy=-9.899, Occupation=2, Symmetry=au
CubeName=7A_MO_92, OrbitalName=HOMO-7, OrbitalEnergy=-9.775, Occupation=2, Symmetry=b3g
CubeName=7A_MO_93, OrbitalName=HOMO-6, OrbitalEnergy=-9.394, Occupation=2, Symmetry=b2g
CubeName=7A_MO_94, OrbitalName=HOMO-5, OrbitalEnergy=-8.700, Occupation=2, Symmetry=au
CubeName=7A_MO_95, OrbitalName=HOMO-4, OrbitalEnergy=-8.694, Occupation=2, Symmetry=b1u
CubeName=7A_MO_96, OrbitalName=HOMO-3, OrbitalEnergy=-7.817, Occupation=2, Symmetry=b2g
CubeName=7A_MO_97, OrbitalName=HOMO-2, OrbitalEnergy=-7.807, Occupation=2, Symmetry=b3g
CubeName=7A_MO_98, OrbitalName=HOMO-1, OrbitalEnergy=-6.760, Occupation=2, Symmetry=au
CubeName=7A_MO_99, OrbitalName=HOMO, OrbitalEnergy=-5.611, Occupation=2, Symmetry=b2g
CubeName=7A_MO_100, OrbitalName=LUMO, OrbitalEnergy=-1.726, Occupation=0, Symmetry=b1u
CubeName=7A_MO_101, OrbitalName=LUMO+1, OrbitalEnergy=-0.452, Occupation=0, Symmetry=b3g
CubeName=7A_MO_102, OrbitalName=LUMO+2, OrbitalEnergy=0.639, Occupation=0, Symmetry=au
CubeName=7A_MO_103, OrbitalName=LUMO+3, OrbitalEnergy=0.737, Occupation=0, Symmetry=b1u
moleculeID=139
ShortName=3phenacene, FullName=phenanthrene, Formula=C14H10, Orientation=xz, Charge=0, MagneticMoment=0, IP=7.61, EA=-0.57, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/3phenacene/charge0mult1/
CubeName=3phenacene_MO_36, OrbitalName=HOMO-11, OrbitalEnergy=-13.250, Occupation=2, Symmetry=b2
CubeName=3phenacene_MO_37, OrbitalName=HOMO-10, OrbitalEnergy=-12.834, Occupation=2, Symmetry=b1
CubeName=3phenacene_MO_38, OrbitalName=HOMO-9, OrbitalEnergy=-12.065, Occupation=2, Symmetry=a2
CubeName=3phenacene_MO_39, OrbitalName=HOMO-8, OrbitalEnergy=-11.995, Occupation=2, Symmetry=b1
CubeName=3phenacene_MO_40, OrbitalName=HOMO-7, OrbitalEnergy=-11.888, Occupation=2, Symmetry=a1
CubeName=3phenacene_MO_41, OrbitalName=HOMO-6, OrbitalEnergy=-11.097, Occupation=2, Symmetry=a1
CubeName=3phenacene_MO_42, OrbitalName=HOMO-5, OrbitalEnergy=-10.839, Occupation=2, Symmetry=b1
CubeName=3phenacene_MO_43, OrbitalName=HOMO-4, OrbitalEnergy=-10.754, Occupation=2, Symmetry=b2
CubeName=3phenacene_MO_44, OrbitalName=HOMO-3, OrbitalEnergy=-9.811, Occupation=2, Symmetry=b2
CubeName=3phenacene_MO_45, OrbitalName=HOMO-2, OrbitalEnergy=-9.142, Occupation=2, Symmetry=a2
CubeName=3phenacene_MO_46, OrbitalName=HOMO-1, OrbitalEnergy=-7.946, Occupation=2, Symmetry=a2
CubeName=3phenacene_MO_47, OrbitalName=HOMO, OrbitalEnergy=-7.610, Occupation=2, Symmetry=b2
CubeName=3phenacene_MO_48, OrbitalName=LUMO, OrbitalEnergy=0.565, Occupation=0, Symmetry=a2
CubeName=3phenacene_MO_49, OrbitalName=LUMO+1, OrbitalEnergy=0.760, Occupation=0, Symmetry=b2
CubeName=3phenacene_MO_50, OrbitalName=LUMO+2, OrbitalEnergy=1.977, Occupation=0, Symmetry=b2
CubeName=3phenacene_MO_51, OrbitalName=LUMO+3, OrbitalEnergy=2.848, Occupation=0, Symmetry=a2
moleculeID=140
ShortName=4phenacene, FullName=chrysene, Formula=C18H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.25, EA=-0.16, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/4phenacene/charge0mult1/
CubeName=4phenacene_MO_49, OrbitalName=HOMO-11, OrbitalEnergy=-12.236, Occupation=2, Symmetry=ag
CubeName=4phenacene_MO_50, OrbitalName=HOMO-10, OrbitalEnergy=-11.624, Occupation=2, Symmetry=bu
CubeName=4phenacene_MO_51, OrbitalName=HOMO-9, OrbitalEnergy=-11.330, Occupation=2, Symmetry=bu
CubeName=4phenacene_MO_52, OrbitalName=HOMO-8, OrbitalEnergy=-11.198, Occupation=2, Symmetry=au
CubeName=4phenacene_MO_53, OrbitalName=HOMO-7, OrbitalEnergy=-10.938, Occupation=2, Symmetry=ag
CubeName=4phenacene_MO_54, OrbitalName=HOMO-6, OrbitalEnergy=-10.665, Occupation=2, Symmetry=bg
CubeName=4phenacene_MO_55, OrbitalName=HOMO-5, OrbitalEnergy=-10.558, Occupation=2, Symmetry=ag
CubeName=4phenacene_MO_56, OrbitalName=HOMO-4, OrbitalEnergy=-9.601, Occupation=2, Symmetry=au
CubeName=4phenacene_MO_57, OrbitalName=HOMO-3, OrbitalEnergy=-9.316, Occupation=2, Symmetry=bg
CubeName=4phenacene_MO_58, OrbitalName=HOMO-2, OrbitalEnergy=-8.377, Occupation=2, Symmetry=bg
CubeName=4phenacene_MO_59, OrbitalName=HOMO-1, OrbitalEnergy=-7.797, Occupation=2, Symmetry=au
CubeName=4phenacene_MO_60, OrbitalName=HOMO, OrbitalEnergy=-7.255, Occupation=2, Symmetry=au
CubeName=4phenacene_MO_61, OrbitalName=LUMO, OrbitalEnergy=0.162, Occupation=0, Symmetry=bg
CubeName=4phenacene_MO_62, OrbitalName=LUMO+1, OrbitalEnergy=0.610, Occupation=0, Symmetry=bg
CubeName=4phenacene_MO_63, OrbitalName=LUMO+2, OrbitalEnergy=1.144, Occupation=0, Symmetry=au
CubeName=4phenacene_MO_64, OrbitalName=LUMO+3, OrbitalEnergy=2.321, Occupation=0, Symmetry=au
moleculeID=141
ShortName=5phenacene, FullName=picene, Formula=C22H14, Orientation=xz, Charge=0, MagneticMoment=0, IP=7.14, EA=-0.08, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/5phenacene/charge0mult1/
CubeName=5phenacene_MO_62, OrbitalName=HOMO-11, OrbitalEnergy=-11.222, Occupation=2, Symmetry=b1
CubeName=5phenacene_MO_63, OrbitalName=HOMO-10, OrbitalEnergy=-11.043, Occupation=2, Symmetry=a1
CubeName=5phenacene_MO_64, OrbitalName=HOMO-9, OrbitalEnergy=-10.797, Occupation=2, Symmetry=a1
CubeName=5phenacene_MO_65, OrbitalName=HOMO-8, OrbitalEnergy=-10.612, Occupation=2, Symmetry=b2
CubeName=5phenacene_MO_66, OrbitalName=HOMO-7, OrbitalEnergy=-10.599, Occupation=2, Symmetry=a2
CubeName=5phenacene_MO_67, OrbitalName=HOMO-6, OrbitalEnergy=-10.357, Occupation=2, Symmetry=b1
CubeName=5phenacene_MO_68, OrbitalName=HOMO-5, OrbitalEnergy=-9.731, Occupation=2, Symmetry=a2
CubeName=5phenacene_MO_69, OrbitalName=HOMO-4, OrbitalEnergy=-9.098, Occupation=2, Symmetry=b2
CubeName=5phenacene_MO_70, OrbitalName=HOMO-3, OrbitalEnergy=-8.718, Occupation=2, Symmetry=b2
CubeName=5phenacene_MO_71, OrbitalName=HOMO-2, OrbitalEnergy=-8.047, Occupation=2, Symmetry=a2
CubeName=5phenacene_MO_72, OrbitalName=HOMO-1, OrbitalEnergy=-7.458, Occupation=2, Symmetry=a2
CubeName=5phenacene_MO_73, OrbitalName=HOMO, OrbitalEnergy=-7.143, Occupation=2, Symmetry=b2
CubeName=5phenacene_MO_74, OrbitalName=LUMO, OrbitalEnergy=0.082, Occupation=0, Symmetry=a2
CubeName=5phenacene_MO_75, OrbitalName=LUMO+1, OrbitalEnergy=0.196, Occupation=0, Symmetry=b2
CubeName=5phenacene_MO_76, OrbitalName=LUMO+2, OrbitalEnergy=0.834, Occupation=0, Symmetry=b2
CubeName=5phenacene_MO_77, OrbitalName=LUMO+3, OrbitalEnergy=1.493, Occupation=0, Symmetry=a2
moleculeID=142
ShortName=6phenacene, FullName=6phenacene, Formula=C26H16, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.00, EA=0.11, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/6phenacene/charge0mult1/
CubeName=6phenacene_MO_75, OrbitalName=HOMO-11, OrbitalEnergy=-10.776, Occupation=2, Symmetry=bu
CubeName=6phenacene_MO_76, OrbitalName=HOMO-10, OrbitalEnergy=-10.723, Occupation=2, Symmetry=ag
CubeName=6phenacene_MO_77, OrbitalName=HOMO-9, OrbitalEnergy=-10.584, Occupation=2, Symmetry=bg
CubeName=6phenacene_MO_78, OrbitalName=HOMO-8, OrbitalEnergy=-10.356, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_79, OrbitalName=HOMO-7, OrbitalEnergy=-10.229, Occupation=2, Symmetry=ag
CubeName=6phenacene_MO_80, OrbitalName=HOMO-6, OrbitalEnergy=-9.596, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_81, OrbitalName=HOMO-5, OrbitalEnergy=-9.365, Occupation=2, Symmetry=bg
CubeName=6phenacene_MO_82, OrbitalName=HOMO-4, OrbitalEnergy=-8.533, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_83, OrbitalName=HOMO-3, OrbitalEnergy=-8.502, Occupation=2, Symmetry=bg
CubeName=6phenacene_MO_84, OrbitalName=HOMO-2, OrbitalEnergy=-7.657, Occupation=2, Symmetry=bg
CubeName=6phenacene_MO_85, OrbitalName=HOMO-1, OrbitalEnergy=-7.406, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_86, OrbitalName=HOMO, OrbitalEnergy=-7.000, Occupation=2, Symmetry=au
CubeName=6phenacene_MO_87, OrbitalName=LUMO, OrbitalEnergy=-0.105, Occupation=0, Symmetry=bg
CubeName=6phenacene_MO_88, OrbitalName=LUMO+1, OrbitalEnergy=0.141, Occupation=0, Symmetry=bg
CubeName=6phenacene_MO_89, OrbitalName=LUMO+2, OrbitalEnergy=0.456, Occupation=0, Symmetry=au
CubeName=6phenacene_MO_90, OrbitalName=LUMO+3, OrbitalEnergy=1.224, Occupation=0, Symmetry=bg
moleculeID=143
ShortName=7phenacene, FullName=7phenacene, Formula=C30H18, Orientation=xz, Charge=0, MagneticMoment=0, IP=6.94, EA=0.14, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/7phenacene/charge0mult1/
CubeName=7phenacene_MO_88, OrbitalName=HOMO-11, OrbitalEnergy=-10.590, Occupation=2, Symmetry=a1
CubeName=7phenacene_MO_89, OrbitalName=HOMO-10, OrbitalEnergy=-10.552, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_90, OrbitalName=HOMO-9, OrbitalEnergy=-10.321, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_91, OrbitalName=HOMO-8, OrbitalEnergy=-10.138, Occupation=2, Symmetry=b1
CubeName=7phenacene_MO_92, OrbitalName=HOMO-7, OrbitalEnergy=-9.549, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_93, OrbitalName=HOMO-6, OrbitalEnergy=-9.326, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_94, OrbitalName=HOMO-5, OrbitalEnergy=-8.906, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_95, OrbitalName=HOMO-4, OrbitalEnergy=-8.369, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_96, OrbitalName=HOMO-3, OrbitalEnergy=-8.044, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_97, OrbitalName=HOMO-2, OrbitalEnergy=-7.540, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_98, OrbitalName=HOMO-1, OrbitalEnergy=-7.219, Occupation=2, Symmetry=a2
CubeName=7phenacene_MO_99, OrbitalName=HOMO, OrbitalEnergy=-6.945, Occupation=2, Symmetry=b2
CubeName=7phenacene_MO_100, OrbitalName=LUMO, OrbitalEnergy=-0.138, Occupation=0, Symmetry=a2
CubeName=7phenacene_MO_101, OrbitalName=LUMO+1, OrbitalEnergy=-0.084, Occupation=0, Symmetry=b2
CubeName=7phenacene_MO_102, OrbitalName=LUMO+2, OrbitalEnergy=0.335, Occupation=0, Symmetry=b2
CubeName=7phenacene_MO_103, OrbitalName=LUMO+3, OrbitalEnergy=0.758, Occupation=0, Symmetry=a2
moleculeID=144
ShortName=coronene, FullName=coronene, Formula=C24H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.09, EA=0.11, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/coronene/charge0mult1/
CubeName=coronene_MO_67, OrbitalName=HOMO-11, OrbitalEnergy=-11.714, Occupation=2, Symmetry=b1u
CubeName=coronene_MO_68, OrbitalName=HOMO-10, OrbitalEnergy=-11.028, Occupation=2, Symmetry=e2u
CubeName=coronene_MO_69, OrbitalName=HOMO-9, OrbitalEnergy=-11.028, Occupation=2, Symmetry=e2u
CubeName=coronene_MO_70, OrbitalName=HOMO-8, OrbitalEnergy=-10.565, Occupation=2, Symmetry=a2u
CubeName=coronene_MO_71, OrbitalName=HOMO-7, OrbitalEnergy=-10.464, Occupation=2, Symmetry=e2g
CubeName=coronene_MO_72, OrbitalName=HOMO-6, OrbitalEnergy=-10.464, Occupation=2, Symmetry=e2g
CubeName=coronene_MO_73, OrbitalName=HOMO-5, OrbitalEnergy=-9.250, Occupation=2, Symmetry=b2g
CubeName=coronene_MO_74, OrbitalName=HOMO-4, OrbitalEnergy=-9.106, Occupation=2, Symmetry=b1g
CubeName=coronene_MO_75, OrbitalName=HOMO-3, OrbitalEnergy=-8.635, Occupation=2, Symmetry=e1g
CubeName=coronene_MO_76, OrbitalName=HOMO-2, OrbitalEnergy=-8.635, Occupation=2, Symmetry=e1g
CubeName=coronene_MO_77, OrbitalName=HOMO-1, OrbitalEnergy=-7.089, Occupation=2, Symmetry=e2u
CubeName=coronene_MO_78, OrbitalName=HOMO, OrbitalEnergy=-7.089, Occupation=2, Symmetry=e2u
CubeName=coronene_MO_79, OrbitalName=LUMO, OrbitalEnergy=-0.106, Occupation=0, Symmetry=e1g
CubeName=coronene_MO_80, OrbitalName=LUMO+1, OrbitalEnergy=-0.106, Occupation=0, Symmetry=e1g
CubeName=coronene_MO_81, OrbitalName=LUMO+2, OrbitalEnergy=1.255, Occupation=0, Symmetry=e2u
CubeName=coronene_MO_82, OrbitalName=LUMO+3, OrbitalEnergy=1.255, Occupation=0, Symmetry=e2u
moleculeID=145
ShortName=HBC, FullName=hexabenzocoronene, Formula=C42H18, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.65, EA=0.56, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/HBC/charge0mult1/
CubeName=HBC_MO_124, OrbitalName=HOMO-11, OrbitalEnergy=-9.962, Occupation=2, Symmetry=ag
CubeName=HBC_MO_125, OrbitalName=HOMO-10, OrbitalEnergy=-9.653, Occupation=2, Symmetry=b1u
CubeName=HBC_MO_126, OrbitalName=HOMO-9, OrbitalEnergy=-9.652, Occupation=2, Symmetry=au
CubeName=HBC_MO_127, OrbitalName=HOMO-8, OrbitalEnergy=-8.569, Occupation=2, Symmetry=b1u
CubeName=HBC_MO_128, OrbitalName=HOMO-7, OrbitalEnergy=-8.390, Occupation=2, Symmetry=au
CubeName=HBC_MO_129, OrbitalName=HOMO-6, OrbitalEnergy=-8.390, Occupation=2, Symmetry=b1u
CubeName=HBC_MO_130, OrbitalName=HOMO-5, OrbitalEnergy=-8.339, Occupation=2, Symmetry=b3g
CubeName=HBC_MO_131, OrbitalName=HOMO-4, OrbitalEnergy=-8.339, Occupation=2, Symmetry=b2g
CubeName=HBC_MO_132, OrbitalName=HOMO-3, OrbitalEnergy=-8.223, Occupation=2, Symmetry=b3g
CubeName=HBC_MO_133, OrbitalName=HOMO-2, OrbitalEnergy=-7.164, Occupation=2, Symmetry=au
CubeName=HBC_MO_134, OrbitalName=HOMO-1, OrbitalEnergy=-6.651, Occupation=2, Symmetry=b3g
CubeName=HBC_MO_135, OrbitalName=HOMO, OrbitalEnergy=-6.651, Occupation=2, Symmetry=b2g
CubeName=HBC_MO_136, OrbitalName=LUMO, OrbitalEnergy=-0.557, Occupation=0, Symmetry=au
CubeName=HBC_MO_137, OrbitalName=LUMO+1, OrbitalEnergy=-0.557, Occupation=0, Symmetry=b1u
CubeName=HBC_MO_138, OrbitalName=LUMO+2, OrbitalEnergy=-0.264, Occupation=0, Symmetry=b2g
CubeName=HBC_MO_139, OrbitalName=LUMO+3, OrbitalEnergy=0.637, Occupation=0, Symmetry=b1u
moleculeID=146
ShortName=PTCDA, FullName=perylenetetracarboxylic-dianhydride, Formula=C24H8O6, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.99, EA=2.69, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/PTCDA/charge0mult1/
CubeName=PTCDA_MO_89, OrbitalName=HOMO-11, OrbitalEnergy=-11.745, Occupation=2, Symmetry=au
CubeName=PTCDA_MO_90, OrbitalName=HOMO-10, OrbitalEnergy=-10.967, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_91, OrbitalName=HOMO-9, OrbitalEnergy=-10.876, Occupation=2, Symmetry=b1u
CubeName=PTCDA_MO_92, OrbitalName=HOMO-8, OrbitalEnergy=-10.482, Occupation=2, Symmetry=b2u
CubeName=PTCDA_MO_93, OrbitalName=HOMO-7, OrbitalEnergy=-10.443, Occupation=2, Symmetry=ag
CubeName=PTCDA_MO_94, OrbitalName=HOMO-6, OrbitalEnergy=-10.015, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_95, OrbitalName=HOMO-5, OrbitalEnergy=-9.899, Occupation=2, Symmetry=b2g
CubeName=PTCDA_MO_96, OrbitalName=HOMO-4, OrbitalEnergy=-9.843, Occupation=2, Symmetry=b1u
CubeName=PTCDA_MO_97, OrbitalName=HOMO-3, OrbitalEnergy=-9.834, Occupation=2, Symmetry=b1g
CubeName=PTCDA_MO_98, OrbitalName=HOMO-2, OrbitalEnergy=-9.829, Occupation=2, Symmetry=b3u
CubeName=PTCDA_MO_99, OrbitalName=HOMO-1, OrbitalEnergy=-9.715, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_100, OrbitalName=HOMO, OrbitalEnergy=-7.992, Occupation=2, Symmetry=au
CubeName=PTCDA_MO_101, OrbitalName=LUMO, OrbitalEnergy=-2.692, Occupation=0, Symmetry=b2g
CubeName=PTCDA_MO_102, OrbitalName=LUMO+1, OrbitalEnergy=-0.808, Occupation=0, Symmetry=au
CubeName=PTCDA_MO_103, OrbitalName=LUMO+2, OrbitalEnergy=-0.804, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_104, OrbitalName=LUMO+3, OrbitalEnergy=-0.252, Occupation=0, Symmetry=b1u
moleculeID=147
ShortName=quinacridone, FullName=quinacridone, Formula=C20H12N2O2, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.94, EA=0.81, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/quinacridone/charge0mult1/
CubeName=quinacridone_MO_70, OrbitalName=HOMO-11, OrbitalEnergy=-11.722, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_71, OrbitalName=HOMO-10, OrbitalEnergy=-11.594, Occupation=2, Symmetry=bu
CubeName=quinacridone_MO_72, OrbitalName=HOMO-9, OrbitalEnergy=-11.523, Occupation=2, Symmetry=ag
CubeName=quinacridone_MO_73, OrbitalName=HOMO-8, OrbitalEnergy=-10.610, Occupation=2, Symmetry=au
CubeName=quinacridone_MO_74, OrbitalName=HOMO-7, OrbitalEnergy=-9.281, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_75, OrbitalName=HOMO-6, OrbitalEnergy=-8.972, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_76, OrbitalName=HOMO-5, OrbitalEnergy=-8.950, Occupation=2, Symmetry=au
CubeName=quinacridone_MO_77, OrbitalName=HOMO-4, OrbitalEnergy=-8.865, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_78, OrbitalName=HOMO-3, OrbitalEnergy=-8.698, Occupation=2, Symmetry=ag
CubeName=quinacridone_MO_79, OrbitalName=HOMO-2, OrbitalEnergy=-8.633, Occupation=2, Symmetry=bu
CubeName=quinacridone_MO_80, OrbitalName=HOMO-1, OrbitalEnergy=-8.036, Occupation=2, Symmetry=au
CubeName=quinacridone_MO_81, OrbitalName=HOMO, OrbitalEnergy=-6.942, Occupation=2, Symmetry=bg
CubeName=quinacridone_MO_82, OrbitalName=LUMO, OrbitalEnergy=-0.807, Occupation=0, Symmetry=au
CubeName=quinacridone_MO_83, OrbitalName=LUMO+1, OrbitalEnergy=0.406, Occupation=0, Symmetry=bg
CubeName=quinacridone_MO_84, OrbitalName=LUMO+2, OrbitalEnergy=0.736, Occupation=0, Symmetry=au
CubeName=quinacridone_MO_85, OrbitalName=LUMO+3, OrbitalEnergy=1.440, Occupation=0, Symmetry=au
moleculeID=148
ShortName=DHTAP, FullName=dihydro-tetraaza-pentacene, Formula=C18H12N4, Orientation=zy, Charge=0, MagneticMoment=0, IP=6.38, EA=0.66, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/DHTAP/charge0mult1/
CubeName=DHTAP_MO_63, OrbitalName=HOMO-11, OrbitalEnergy=-11.441, Occupation=2, Symmetry=b2
CubeName=DHTAP_MO_64, OrbitalName=HOMO-10, OrbitalEnergy=-11.396, Occupation=2, Symmetry=a1
CubeName=DHTAP_MO_65, OrbitalName=HOMO-9, OrbitalEnergy=-11.256, Occupation=2, Symmetry=b1
CubeName=DHTAP_MO_66, OrbitalName=HOMO-8, OrbitalEnergy=-10.982, Occupation=2, Symmetry=a2
CubeName=DHTAP_MO_67, OrbitalName=HOMO-7, OrbitalEnergy=-9.954, Occupation=2, Symmetry=b1
CubeName=DHTAP_MO_68, OrbitalName=HOMO-6, OrbitalEnergy=-9.912, Occupation=2, Symmetry=b2
CubeName=DHTAP_MO_69, OrbitalName=HOMO-5, OrbitalEnergy=-9.023, Occupation=2, Symmetry=a2
CubeName=DHTAP_MO_70, OrbitalName=HOMO-4, OrbitalEnergy=-8.518, Occupation=2, Symmetry=b1
CubeName=DHTAP_MO_71, OrbitalName=HOMO-3, OrbitalEnergy=-8.297, Occupation=2, Symmetry=a2
CubeName=DHTAP_MO_72, OrbitalName=HOMO-2, OrbitalEnergy=-8.155, Occupation=2, Symmetry=a1
CubeName=DHTAP_MO_73, OrbitalName=HOMO-1, OrbitalEnergy=-7.178, Occupation=2, Symmetry=a2
CubeName=DHTAP_MO_74, OrbitalName=HOMO, OrbitalEnergy=-6.384, Occupation=2, Symmetry=b1
CubeName=DHTAP_MO_75, OrbitalName=LUMO, OrbitalEnergy=-0.656, Occupation=0, Symmetry=b1
CubeName=DHTAP_MO_76, OrbitalName=LUMO+1, OrbitalEnergy=0.802, Occupation=0, Symmetry=a2
CubeName=DHTAP_MO_77, OrbitalName=LUMO+2, OrbitalEnergy=1.396, Occupation=0, Symmetry=b1
CubeName=DHTAP_MO_78, OrbitalName=LUMO+3, OrbitalEnergy=1.881, Occupation=0, Symmetry=b1
moleculeID=149
ShortName=DHTA6b, FullName=dihydro-tetraaza-hexacene, Formula=C22H14N4, Orientation=zy, Charge=0, MagneticMoment=0, IP=6.46, EA=0.85, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/DHTA6b/charge0mult1/
CubeName=DHTA6b_MO_76, OrbitalName=HOMO-11, OrbitalEnergy=-10.960, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_77, OrbitalName=HOMO-10, OrbitalEnergy=-10.895, Occupation=2, Symmetry=a1
CubeName=DHTA6b_MO_78, OrbitalName=HOMO-9, OrbitalEnergy=-10.810, Occupation=2, Symmetry=b1
CubeName=DHTA6b_MO_79, OrbitalName=HOMO-8, OrbitalEnergy=-9.878, Occupation=2, Symmetry=b2
CubeName=DHTA6b_MO_80, OrbitalName=HOMO-7, OrbitalEnergy=-9.558, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_81, OrbitalName=HOMO-6, OrbitalEnergy=-9.436, Occupation=2, Symmetry=b1
CubeName=DHTA6b_MO_82, OrbitalName=HOMO-5, OrbitalEnergy=-8.624, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_83, OrbitalName=HOMO-4, OrbitalEnergy=-8.384, Occupation=2, Symmetry=b1
CubeName=DHTA6b_MO_84, OrbitalName=HOMO-3, OrbitalEnergy=-8.128, Occupation=2, Symmetry=a1
CubeName=DHTA6b_MO_85, OrbitalName=HOMO-2, OrbitalEnergy=-7.662, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_86, OrbitalName=HOMO-1, OrbitalEnergy=-6.918, Occupation=2, Symmetry=a2
CubeName=DHTA6b_MO_87, OrbitalName=HOMO, OrbitalEnergy=-6.458, Occupation=2, Symmetry=b1
CubeName=DHTA6b_MO_88, OrbitalName=LUMO, OrbitalEnergy=-0.854, Occupation=0, Symmetry=b1
CubeName=DHTA6b_MO_89, OrbitalName=LUMO+1, OrbitalEnergy=0.436, Occupation=0, Symmetry=b1
CubeName=DHTA6b_MO_90, OrbitalName=LUMO+2, OrbitalEnergy=0.652, Occupation=0, Symmetry=a2
CubeName=DHTA6b_MO_91, OrbitalName=LUMO+3, OrbitalEnergy=1.562, Occupation=0, Symmetry=a2
moleculeID=150
ShortName=DHTA6, FullName=dihydro-tetraaza-hexacene, Formula=C22H14N4, Orientation=zy, Charge=0, MagneticMoment=0, IP=6.39, EA=1.06, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/DHTA6/charge0mult1/
CubeName=DHTA6_MO_76, OrbitalName=HOMO-11, OrbitalEnergy=-10.917, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_77, OrbitalName=HOMO-10, OrbitalEnergy=-10.644, Occupation=2, Symmetry=a1
CubeName=DHTA6_MO_78, OrbitalName=HOMO-9, OrbitalEnergy=-10.561, Occupation=2, Symmetry=b1
CubeName=DHTA6_MO_79, OrbitalName=HOMO-8, OrbitalEnergy=-9.784, Occupation=2, Symmetry=b2
CubeName=DHTA6_MO_80, OrbitalName=HOMO-7, OrbitalEnergy=-9.561, Occupation=2, Symmetry=b1
CubeName=DHTA6_MO_81, OrbitalName=HOMO-6, OrbitalEnergy=-9.326, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_82, OrbitalName=HOMO-5, OrbitalEnergy=-8.790, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_83, OrbitalName=HOMO-4, OrbitalEnergy=-8.243, Occupation=2, Symmetry=b1
CubeName=DHTA6_MO_84, OrbitalName=HOMO-3, OrbitalEnergy=-8.030, Occupation=2, Symmetry=a1
CubeName=DHTA6_MO_85, OrbitalName=HOMO-2, OrbitalEnergy=-7.766, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_86, OrbitalName=HOMO-1, OrbitalEnergy=-6.583, Occupation=2, Symmetry=a2
CubeName=DHTA6_MO_87, OrbitalName=HOMO, OrbitalEnergy=-6.393, Occupation=2, Symmetry=b1
CubeName=DHTA6_MO_88, OrbitalName=LUMO, OrbitalEnergy=-1.062, Occupation=0, Symmetry=b1
CubeName=DHTA6_MO_89, OrbitalName=LUMO+1, OrbitalEnergy=0.685, Occupation=0, Symmetry=a2
CubeName=DHTA6_MO_90, OrbitalName=LUMO+2, OrbitalEnergy=0.929, Occupation=0, Symmetry=b1
CubeName=DHTA6_MO_91, OrbitalName=LUMO+3, OrbitalEnergy=1.349, Occupation=0, Symmetry=b1
moleculeID=151
ShortName=DHTA7, FullName=dihydro-tetraaza-heptacene, Formula=C26H16N4, Orientation=zy, Charge=0, MagneticMoment=0, IP=6.46, EA=1.24, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=16, PathToCubefiles=OT-RSH/DHTA7/charge0mult1/
CubeName=DHTA7_MO_89, OrbitalName=HOMO-11, OrbitalEnergy=-10.605, Occupation=2, Symmetry=a1
CubeName=DHTA7_MO_90, OrbitalName=HOMO-10, OrbitalEnergy=-10.193, Occupation=2, Symmetry=b1
CubeName=DHTA7_MO_91, OrbitalName=HOMO-9, OrbitalEnergy=-9.752, Occupation=2, Symmetry=b2
CubeName=DHTA7_MO_92, OrbitalName=HOMO-8, OrbitalEnergy=-9.539, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_93, OrbitalName=HOMO-7, OrbitalEnergy=-9.199, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_94, OrbitalName=HOMO-6, OrbitalEnergy=-9.140, Occupation=2, Symmetry=b1
CubeName=DHTA7_MO_95, OrbitalName=HOMO-5, OrbitalEnergy=-8.165, Occupation=2, Symmetry=b1
CubeName=DHTA7_MO_96, OrbitalName=HOMO-4, OrbitalEnergy=-8.157, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_97, OrbitalName=HOMO-3, OrbitalEnergy=-8.004, Occupation=2, Symmetry=a1
CubeName=DHTA7_MO_98, OrbitalName=HOMO-2, OrbitalEnergy=-7.235, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_99, OrbitalName=HOMO-1, OrbitalEnergy=-6.508, Occupation=2, Symmetry=a2
CubeName=DHTA7_MO_100, OrbitalName=HOMO, OrbitalEnergy=-6.461, Occupation=2, Symmetry=b1
CubeName=DHTA7_MO_101, OrbitalName=LUMO, OrbitalEnergy=-1.235, Occupation=0, Symmetry=b1
CubeName=DHTA7_MO_102, OrbitalName=LUMO+1, OrbitalEnergy=0.260, Occupation=0, Symmetry=b1
CubeName=DHTA7_MO_103, OrbitalName=LUMO+2, OrbitalEnergy=0.551, Occupation=0, Symmetry=a2
CubeName=DHTA7_MO_104, OrbitalName=LUMO+3, OrbitalEnergy=0.913, Occupation=0, Symmetry=b1
moleculeID=152
ShortName=1P, FullName=benzene, Formula=C6H6, Orientation=xy, Charge=-1, MagneticMoment=1, IP=-5.27, EA=-5.27, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/1P/charge-1mult2/
CubeName=1P_MO_alpha_11, OrbitalName=HOMO-11alpha, OrbitalEnergy=-10.225, Occupation=1, Symmetry=e2g
CubeName=1P_MO_alpha_12, OrbitalName=HOMO-10alpha, OrbitalEnergy=-8.139, Occupation=1, Symmetry=a1g
CubeName=1P_MO_alpha_13, OrbitalName=HOMO-9alpha, OrbitalEnergy=-6.740, Occupation=1, Symmetry=b1u
CubeName=1P_MO_alpha_14, OrbitalName=HOMO-8alpha, OrbitalEnergy=-5.612, Occupation=1, Symmetry=b2u
CubeName=1P_MO_alpha_15, OrbitalName=HOMO-7alpha, OrbitalEnergy=-5.353, Occupation=1, Symmetry=e1u
CubeName=1P_MO_alpha_16, OrbitalName=HOMO-6alpha, OrbitalEnergy=-5.353, Occupation=1, Symmetry=e1u
CubeName=1P_MO_alpha_17, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.830, Occupation=1, Symmetry=a2u
CubeName=1P_MO_alpha_18, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.242, Occupation=1, Symmetry=e2g
CubeName=1P_MO_alpha_19, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.242, Occupation=1, Symmetry=e2g
CubeName=1P_MO_alpha_20, OrbitalName=HOMO-2alpha, OrbitalEnergy=-0.885, Occupation=1, Symmetry=e1g
CubeName=1P_MO_alpha_21, OrbitalName=HOMO-1alpha, OrbitalEnergy=-0.885, Occupation=1, Symmetry=e1g
CubeName=1P_MO_alpha_22, OrbitalName=HOMOalpha, OrbitalEnergy=5.275, Occupation=1, Symmetry=e2u
CubeName=1P_MO_alpha_23, OrbitalName=LUMOalpha, OrbitalEnergy=5.275, Occupation=0, Symmetry=e2u
CubeName=1P_MO_alpha_24, OrbitalName=LUMO+1alpha, OrbitalEnergy=7.539, Occupation=0, Symmetry=a1g
CubeName=1P_MO_alpha_25, OrbitalName=LUMO+2alpha, OrbitalEnergy=8.918, Occupation=0, Symmetry=e1u
CubeName=1P_MO_alpha_26, OrbitalName=LUMO+3alpha, OrbitalEnergy=8.918, Occupation=0, Symmetry=e1u
CubeName=1P_MO_beta_10, OrbitalName=HOMO-11beta, OrbitalEnergy=-10.034, Occupation=1, Symmetry=e2g
CubeName=1P_MO_beta_11, OrbitalName=HOMO-10beta, OrbitalEnergy=-10.034, Occupation=1, Symmetry=e2g
CubeName=1P_MO_beta_12, OrbitalName=HOMO-9beta, OrbitalEnergy=-8.074, Occupation=1, Symmetry=a1g
CubeName=1P_MO_beta_13, OrbitalName=HOMO-8beta, OrbitalEnergy=-6.602, Occupation=1, Symmetry=b1u
CubeName=1P_MO_beta_14, OrbitalName=HOMO-7beta, OrbitalEnergy=-5.509, Occupation=1, Symmetry=b2u
CubeName=1P_MO_beta_15, OrbitalName=HOMO-6beta, OrbitalEnergy=-5.299, Occupation=1, Symmetry=e1u
CubeName=1P_MO_beta_16, OrbitalName=HOMO-5beta, OrbitalEnergy=-5.299, Occupation=1, Symmetry=e1u
CubeName=1P_MO_beta_17, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.293, Occupation=1, Symmetry=a2u
CubeName=1P_MO_beta_18, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.178, Occupation=1, Symmetry=e2g
CubeName=1P_MO_beta_19, OrbitalName=HOMO-2beta, OrbitalEnergy=-3.178, Occupation=1, Symmetry=e2g
CubeName=1P_MO_beta_20, OrbitalName=HOMO-1beta, OrbitalEnergy=-0.221, Occupation=1, Symmetry=e1g
CubeName=1P_MO_beta_21, OrbitalName=HOMObeta, OrbitalEnergy=-0.221, Occupation=1, Symmetry=e1g
CubeName=1P_MO_beta_22, OrbitalName=LUMObeta, OrbitalEnergy=6.499, Occupation=0, Symmetry=e2u
CubeName=1P_MO_beta_23, OrbitalName=LUMO+1beta, OrbitalEnergy=6.499, Occupation=0, Symmetry=e2u
CubeName=1P_MO_beta_24, OrbitalName=LUMO+2beta, OrbitalEnergy=7.586, Occupation=0, Symmetry=a1g
CubeName=1P_MO_beta_25, OrbitalName=LUMO+3beta, OrbitalEnergy=8.959, Occupation=0, Symmetry=e1u
moleculeID=153
ShortName=2P, FullName=biphenyl, Formula=C12H10, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-2.49, EA=-4.10, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/2P/charge-1mult2/
CubeName=2P_MO_alpha_31, OrbitalName=HOMO-11alpha, OrbitalEnergy=-6.523, Occupation=1, Symmetry=b1g
CubeName=2P_MO_alpha_32, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.778, Occupation=1, Symmetry=b1u
CubeName=2P_MO_alpha_33, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.235, Occupation=1, Symmetry=b2u
CubeName=2P_MO_alpha_34, OrbitalName=HOMO-8alpha, OrbitalEnergy=-5.113, Occupation=1, Symmetry=b3u
CubeName=2P_MO_alpha_35, OrbitalName=HOMO-7alpha, OrbitalEnergy=-5.086, Occupation=1, Symmetry=b3g
CubeName=2P_MO_alpha_36, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.475, Occupation=1, Symmetry=ag
CubeName=2P_MO_alpha_37, OrbitalName=HOMO-5alpha, OrbitalEnergy=-4.256, Occupation=1, Symmetry=b1g
CubeName=2P_MO_alpha_38, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.168, Occupation=1, Symmetry=b1u
CubeName=2P_MO_alpha_39, OrbitalName=HOMO-3alpha, OrbitalEnergy=-2.407, Occupation=1, Symmetry=b2g
CubeName=2P_MO_alpha_40, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.240, Occupation=1, Symmetry=au
CubeName=2P_MO_alpha_41, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.440, Occupation=1, Symmetry=b3g
CubeName=2P_MO_alpha_42, OrbitalName=HOMOalpha, OrbitalEnergy=2.495, Occupation=1, Symmetry=b1u
CubeName=2P_MO_alpha_43, OrbitalName=LUMOalpha, OrbitalEnergy=4.324, Occupation=0, Symmetry=b2g
CubeName=2P_MO_alpha_44, OrbitalName=LUMO+1alpha, OrbitalEnergy=4.853, Occupation=0, Symmetry=au
CubeName=2P_MO_alpha_45, OrbitalName=LUMO+2alpha, OrbitalEnergy=5.345, Occupation=0, Symmetry=b3g
CubeName=2P_MO_alpha_46, OrbitalName=LUMO+3alpha, OrbitalEnergy=6.329, Occupation=0, Symmetry=ag
CubeName=2P_MO_beta_30, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.718, Occupation=1, Symmetry=ag
CubeName=2P_MO_beta_31, OrbitalName=HOMO-10beta, OrbitalEnergy=-6.494, Occupation=1, Symmetry=b1g
CubeName=2P_MO_beta_32, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.457, Occupation=1, Symmetry=b1u
CubeName=2P_MO_beta_33, OrbitalName=HOMO-8beta, OrbitalEnergy=-5.192, Occupation=1, Symmetry=b2u
CubeName=2P_MO_beta_34, OrbitalName=HOMO-7beta, OrbitalEnergy=-5.086, Occupation=1, Symmetry=b3u
CubeName=2P_MO_beta_35, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.830, Occupation=1, Symmetry=b3g
CubeName=2P_MO_beta_36, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.403, Occupation=1, Symmetry=ag
CubeName=2P_MO_beta_37, OrbitalName=HOMO-4beta, OrbitalEnergy=-4.227, Occupation=1, Symmetry=b1g
CubeName=2P_MO_beta_38, OrbitalName=HOMO-3beta, OrbitalEnergy=-2.685, Occupation=1, Symmetry=b1u
CubeName=2P_MO_beta_39, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.177, Occupation=1, Symmetry=b2g
CubeName=2P_MO_beta_40, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.040, Occupation=1, Symmetry=au
CubeName=2P_MO_beta_41, OrbitalName=HOMObeta, OrbitalEnergy=-0.949, Occupation=1, Symmetry=b3g
CubeName=2P_MO_beta_42, OrbitalName=LUMObeta, OrbitalEnergy=4.101, Occupation=0, Symmetry=b1u
CubeName=2P_MO_beta_43, OrbitalName=LUMO+1beta, OrbitalEnergy=4.402, Occupation=0, Symmetry=b2g
CubeName=2P_MO_beta_44, OrbitalName=LUMO+2beta, OrbitalEnergy=4.964, Occupation=0, Symmetry=au
CubeName=2P_MO_beta_45, OrbitalName=LUMO+3beta, OrbitalEnergy=5.987, Occupation=0, Symmetry=b3g
moleculeID=154
ShortName=3P, FullName=terphenyl, Formula=C18H14, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-1.54, EA=-2.82, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/3P/charge-1mult2/
CubeName=3P_MO_alpha_51, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.729, Occupation=1, Symmetry=b1u
CubeName=3P_MO_alpha_52, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.658, Occupation=1, Symmetry=b2u
CubeName=3P_MO_alpha_53, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.578, Occupation=1, Symmetry=b3u
CubeName=3P_MO_alpha_54, OrbitalName=HOMO-8alpha, OrbitalEnergy=-5.220, Occupation=1, Symmetry=ag
CubeName=3P_MO_alpha_55, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.790, Occupation=1, Symmetry=b1g
CubeName=3P_MO_alpha_56, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.268, Occupation=1, Symmetry=b3g
CubeName=3P_MO_alpha_57, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.274, Occupation=1, Symmetry=b2g
CubeName=3P_MO_alpha_58, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.247, Occupation=1, Symmetry=au
CubeName=3P_MO_alpha_59, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.167, Occupation=1, Symmetry=b1u
CubeName=3P_MO_alpha_60, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.828, Occupation=1, Symmetry=b2g
CubeName=3P_MO_alpha_61, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.812, Occupation=1, Symmetry=b3g
CubeName=3P_MO_alpha_62, OrbitalName=HOMOalpha, OrbitalEnergy=1.541, Occupation=1, Symmetry=b1u
CubeName=3P_MO_alpha_63, OrbitalName=LUMOalpha, OrbitalEnergy=3.433, Occupation=0, Symmetry=au
CubeName=3P_MO_alpha_64, OrbitalName=LUMO+1alpha, OrbitalEnergy=3.472, Occupation=0, Symmetry=b3g
CubeName=3P_MO_alpha_65, OrbitalName=LUMO+2alpha, OrbitalEnergy=3.640, Occupation=0, Symmetry=b2g
CubeName=3P_MO_alpha_66, OrbitalName=LUMO+3alpha, OrbitalEnergy=4.310, Occupation=0, Symmetry=au
CubeName=3P_MO_beta_50, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.030, Occupation=1, Symmetry=b1g
CubeName=3P_MO_beta_51, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.615, Occupation=1, Symmetry=b2u
CubeName=3P_MO_beta_52, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.562, Occupation=1, Symmetry=b3u
CubeName=3P_MO_beta_53, OrbitalName=HOMO-8beta, OrbitalEnergy=-5.532, Occupation=1, Symmetry=b1u
CubeName=3P_MO_beta_54, OrbitalName=HOMO-7beta, OrbitalEnergy=-5.164, Occupation=1, Symmetry=ag
CubeName=3P_MO_beta_55, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.771, Occupation=1, Symmetry=b1g
CubeName=3P_MO_beta_56, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.919, Occupation=1, Symmetry=b3g
CubeName=3P_MO_beta_57, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.126, Occupation=1, Symmetry=b2g
CubeName=3P_MO_beta_58, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.109, Occupation=1, Symmetry=au
CubeName=3P_MO_beta_59, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.886, Occupation=1, Symmetry=b1u
CubeName=3P_MO_beta_60, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.642, Occupation=1, Symmetry=b2g
CubeName=3P_MO_beta_61, OrbitalName=HOMObeta, OrbitalEnergy=-1.463, Occupation=1, Symmetry=b3g
CubeName=3P_MO_beta_62, OrbitalName=LUMObeta, OrbitalEnergy=2.816, Occupation=0, Symmetry=b1u
CubeName=3P_MO_beta_63, OrbitalName=LUMO+1beta, OrbitalEnergy=3.492, Occupation=0, Symmetry=au
CubeName=3P_MO_beta_64, OrbitalName=LUMO+2beta, OrbitalEnergy=3.712, Occupation=0, Symmetry=b2g
CubeName=3P_MO_beta_65, OrbitalName=LUMO+3beta, OrbitalEnergy=3.962, Occupation=0, Symmetry=b3g
moleculeID=155
ShortName=4P, FullName=quaterphenyl, Formula=C24H18, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-0.97, EA=-2.04, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/4P/charge-1mult2/
CubeName=4P_MO_alpha_71, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.760, Occupation=1, Symmetry=b3u
CubeName=4P_MO_alpha_72, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.712, Occupation=1, Symmetry=ag
CubeName=4P_MO_alpha_73, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.204, Occupation=1, Symmetry=b1g
CubeName=4P_MO_alpha_74, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.945, Occupation=1, Symmetry=b1u
CubeName=4P_MO_alpha_75, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.176, Occupation=1, Symmetry=b3g
CubeName=4P_MO_alpha_76, OrbitalName=HOMO-6alpha, OrbitalEnergy=-3.880, Occupation=1, Symmetry=b2g
CubeName=4P_MO_alpha_77, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.876, Occupation=1, Symmetry=au
CubeName=4P_MO_alpha_78, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.471, Occupation=1, Symmetry=b2g
CubeName=4P_MO_alpha_79, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.319, Occupation=1, Symmetry=au
CubeName=4P_MO_alpha_80, OrbitalName=HOMO-2alpha, OrbitalEnergy=-3.168, Occupation=1, Symmetry=b1u
CubeName=4P_MO_alpha_81, OrbitalName=HOMO-1alpha, OrbitalEnergy=-2.100, Occupation=1, Symmetry=b3g
CubeName=4P_MO_alpha_82, OrbitalName=HOMOalpha, OrbitalEnergy=0.967, Occupation=1, Symmetry=b1u
CubeName=4P_MO_alpha_83, OrbitalName=LUMOalpha, OrbitalEnergy=2.377, Occupation=0, Symmetry=b3g
CubeName=4P_MO_alpha_84, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.845, Occupation=0, Symmetry=b2g
CubeName=4P_MO_alpha_85, OrbitalName=LUMO+2alpha, OrbitalEnergy=2.926, Occupation=0, Symmetry=au
CubeName=4P_MO_alpha_86, OrbitalName=LUMO+3alpha, OrbitalEnergy=3.438, Occupation=0, Symmetry=b2g
CubeName=4P_MO_beta_70, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.008, Occupation=1, Symmetry=b2u
CubeName=4P_MO_beta_71, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.747, Occupation=1, Symmetry=b3u
CubeName=4P_MO_beta_72, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.663, Occupation=1, Symmetry=ag
CubeName=4P_MO_beta_73, OrbitalName=HOMO-8beta, OrbitalEnergy=-5.190, Occupation=1, Symmetry=b1g
CubeName=4P_MO_beta_74, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.670, Occupation=1, Symmetry=b1u
CubeName=4P_MO_beta_75, OrbitalName=HOMO-6beta, OrbitalEnergy=-3.969, Occupation=1, Symmetry=b3g
CubeName=4P_MO_beta_76, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.780, Occupation=1, Symmetry=b2g
CubeName=4P_MO_beta_77, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.778, Occupation=1, Symmetry=au
CubeName=4P_MO_beta_78, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.317, Occupation=1, Symmetry=b2g
CubeName=4P_MO_beta_79, OrbitalName=HOMO-2beta, OrbitalEnergy=-3.175, Occupation=1, Symmetry=au
CubeName=4P_MO_beta_80, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.937, Occupation=1, Symmetry=b1u
CubeName=4P_MO_beta_81, OrbitalName=HOMObeta, OrbitalEnergy=-1.841, Occupation=1, Symmetry=b3g
CubeName=4P_MO_beta_82, OrbitalName=LUMObeta, OrbitalEnergy=2.036, Occupation=0, Symmetry=b1u
CubeName=4P_MO_beta_83, OrbitalName=LUMO+1beta, OrbitalEnergy=2.805, Occupation=0, Symmetry=b3g
CubeName=4P_MO_beta_84, OrbitalName=LUMO+2beta, OrbitalEnergy=2.891, Occupation=0, Symmetry=b2g
CubeName=4P_MO_beta_85, OrbitalName=LUMO+3beta, OrbitalEnergy=2.977, Occupation=0, Symmetry=au
moleculeID=156
ShortName=5P, FullName=quinquephenyl, Formula=C30H22, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-0.58, EA=-1.50, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/5P/charge-1mult2/
CubeName=5P_MO_alpha_91, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.522, Occupation=1, Symmetry=b1g
CubeName=5P_MO_alpha_92, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.415, Occupation=1, Symmetry=b3g
CubeName=5P_MO_alpha_93, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.851, Occupation=1, Symmetry=b1u
CubeName=5P_MO_alpha_94, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.322, Occupation=1, Symmetry=b2g
CubeName=5P_MO_alpha_95, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.322, Occupation=1, Symmetry=au
CubeName=5P_MO_alpha_96, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.047, Occupation=1, Symmetry=b3g
CubeName=5P_MO_alpha_97, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.910, Occupation=1, Symmetry=b2g
CubeName=5P_MO_alpha_98, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.858, Occupation=1, Symmetry=au
CubeName=5P_MO_alpha_99, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.649, Occupation=1, Symmetry=b2g
CubeName=5P_MO_alpha_100, OrbitalName=HOMO-2alpha, OrbitalEnergy=-3.213, Occupation=1, Symmetry=b1u
CubeName=5P_MO_alpha_101, OrbitalName=HOMO-1alpha, OrbitalEnergy=-2.331, Occupation=1, Symmetry=b3g
CubeName=5P_MO_alpha_102, OrbitalName=HOMOalpha, OrbitalEnergy=0.578, Occupation=1, Symmetry=b1u
CubeName=5P_MO_alpha_103, OrbitalName=LUMOalpha, OrbitalEnergy=1.648, Occupation=0, Symmetry=b3g
CubeName=5P_MO_alpha_104, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.411, Occupation=0, Symmetry=au
CubeName=5P_MO_alpha_105, OrbitalName=LUMO+2alpha, OrbitalEnergy=2.442, Occupation=0, Symmetry=b2g
CubeName=5P_MO_alpha_106, OrbitalName=LUMO+3alpha, OrbitalEnergy=2.691, Occupation=0, Symmetry=b1u
CubeName=5P_MO_beta_90, OrbitalName=HOMO-11beta, OrbitalEnergy=-5.960, Occupation=1, Symmetry=b3u
CubeName=5P_MO_beta_91, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.511, Occupation=1, Symmetry=b1g
CubeName=5P_MO_beta_92, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.188, Occupation=1, Symmetry=b3g
CubeName=5P_MO_beta_93, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.684, Occupation=1, Symmetry=b1u
CubeName=5P_MO_beta_94, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.249, Occupation=1, Symmetry=b2g
CubeName=5P_MO_beta_95, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.249, Occupation=1, Symmetry=au
CubeName=5P_MO_beta_96, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.866, Occupation=1, Symmetry=b3g
CubeName=5P_MO_beta_97, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.787, Occupation=1, Symmetry=b2g
CubeName=5P_MO_beta_98, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.743, Occupation=1, Symmetry=au
CubeName=5P_MO_beta_99, OrbitalName=HOMO-2beta, OrbitalEnergy=-3.522, Occupation=1, Symmetry=b2g
CubeName=5P_MO_beta_100, OrbitalName=HOMO-1beta, OrbitalEnergy=-3.022, Occupation=1, Symmetry=b1u
CubeName=5P_MO_beta_101, OrbitalName=HOMObeta, OrbitalEnergy=-2.132, Occupation=1, Symmetry=b3g
CubeName=5P_MO_beta_102, OrbitalName=LUMObeta, OrbitalEnergy=1.502, Occupation=0, Symmetry=b1u
CubeName=5P_MO_beta_103, OrbitalName=LUMO+1beta, OrbitalEnergy=2.042, Occupation=0, Symmetry=b3g
CubeName=5P_MO_beta_104, OrbitalName=LUMO+2beta, OrbitalEnergy=2.448, Occupation=0, Symmetry=au
CubeName=5P_MO_beta_105, OrbitalName=LUMO+3beta, OrbitalEnergy=2.480, Occupation=0, Symmetry=b2g
moleculeID=157
ShortName=6P, FullName=sexiphenyl, Formula=C36H26, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-0.29, EA=-1.11, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/6P/charge-1mult2/
CubeName=6P_MO_alpha_111, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.338, Occupation=1, Symmetry=b3g
CubeName=6P_MO_alpha_112, OrbitalName=HOMO-10alpha, OrbitalEnergy=-4.672, Occupation=1, Symmetry=b1u
CubeName=6P_MO_alpha_113, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.654, Occupation=1, Symmetry=b2g
CubeName=6P_MO_alpha_114, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.654, Occupation=1, Symmetry=au
CubeName=6P_MO_alpha_115, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.260, Occupation=1, Symmetry=b2g
CubeName=6P_MO_alpha_116, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.247, Occupation=1, Symmetry=au
CubeName=6P_MO_alpha_117, OrbitalName=HOMO-5alpha, OrbitalEnergy=-4.061, Occupation=1, Symmetry=b2g
CubeName=6P_MO_alpha_118, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.981, Occupation=1, Symmetry=b3g
CubeName=6P_MO_alpha_119, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.922, Occupation=1, Symmetry=au
CubeName=6P_MO_alpha_120, OrbitalName=HOMO-2alpha, OrbitalEnergy=-3.271, Occupation=1, Symmetry=b1u
CubeName=6P_MO_alpha_121, OrbitalName=HOMO-1alpha, OrbitalEnergy=-2.524, Occupation=1, Symmetry=b3g
CubeName=6P_MO_alpha_122, OrbitalName=HOMOalpha, OrbitalEnergy=0.294, Occupation=1, Symmetry=b1u
CubeName=6P_MO_alpha_123, OrbitalName=LUMOalpha, OrbitalEnergy=1.126, Occupation=0, Symmetry=b3g
CubeName=6P_MO_alpha_124, OrbitalName=LUMO+1alpha, OrbitalEnergy=1.999, Occupation=0, Symmetry=b1u
CubeName=6P_MO_alpha_125, OrbitalName=LUMO+2alpha, OrbitalEnergy=2.076, Occupation=0, Symmetry=b2g
CubeName=6P_MO_alpha_126, OrbitalName=LUMO+3alpha, OrbitalEnergy=2.088, Occupation=0, Symmetry=au
CubeName=6P_MO_beta_110, OrbitalName=HOMO-11beta, OrbitalEnergy=-5.573, Occupation=1, Symmetry=b1u
CubeName=6P_MO_beta_111, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.196, Occupation=1, Symmetry=b3g
CubeName=6P_MO_beta_112, OrbitalName=HOMO-9beta, OrbitalEnergy=-4.597, Occupation=1, Symmetry=b2g
CubeName=6P_MO_beta_113, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.597, Occupation=1, Symmetry=au
CubeName=6P_MO_beta_114, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.519, Occupation=1, Symmetry=b1u
CubeName=6P_MO_beta_115, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.163, Occupation=1, Symmetry=b2g
CubeName=6P_MO_beta_116, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.154, Occupation=1, Symmetry=au
CubeName=6P_MO_beta_117, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.951, Occupation=1, Symmetry=b2g
CubeName=6P_MO_beta_118, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.828, Occupation=1, Symmetry=b3g
CubeName=6P_MO_beta_119, OrbitalName=HOMO-2beta, OrbitalEnergy=-3.814, Occupation=1, Symmetry=au
CubeName=6P_MO_beta_120, OrbitalName=HOMO-1beta, OrbitalEnergy=-3.110, Occupation=1, Symmetry=b1u
CubeName=6P_MO_beta_121, OrbitalName=HOMObeta, OrbitalEnergy=-2.368, Occupation=1, Symmetry=b3g
CubeName=6P_MO_beta_122, OrbitalName=LUMObeta, OrbitalEnergy=1.108, Occupation=0, Symmetry=b1u
CubeName=6P_MO_beta_123, OrbitalName=LUMO+1beta, OrbitalEnergy=1.497, Occupation=0, Symmetry=b3g
CubeName=6P_MO_beta_124, OrbitalName=LUMO+2beta, OrbitalEnergy=2.106, Occupation=0, Symmetry=b2g
CubeName=6P_MO_beta_125, OrbitalName=LUMO+3beta, OrbitalEnergy=2.118, Occupation=0, Symmetry=au
moleculeID=158
ShortName=7P, FullName=septiphenyl, Formula=C42H30, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-0.07, EA=-0.74, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/7P/charge-1mult2/
CubeName=7P_MO_alpha_131, OrbitalName=HOMO-11alpha, OrbitalEnergy=-4.910, Occupation=1, Symmetry=b2g
CubeName=7P_MO_alpha_132, OrbitalName=HOMO-10alpha, OrbitalEnergy=-4.910, Occupation=1, Symmetry=au
CubeName=7P_MO_alpha_133, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.556, Occupation=1, Symmetry=b1u
CubeName=7P_MO_alpha_134, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.550, Occupation=1, Symmetry=b2g
CubeName=7P_MO_alpha_135, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.547, Occupation=1, Symmetry=au
CubeName=7P_MO_alpha_136, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.356, Occupation=1, Symmetry=b2g
CubeName=7P_MO_alpha_137, OrbitalName=HOMO-5alpha, OrbitalEnergy=-4.282, Occupation=1, Symmetry=au
CubeName=7P_MO_alpha_138, OrbitalName=HOMO-4alpha, OrbitalEnergy=-4.144, Occupation=1, Symmetry=b2g
CubeName=7P_MO_alpha_139, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.948, Occupation=1, Symmetry=b3g
CubeName=7P_MO_alpha_140, OrbitalName=HOMO-2alpha, OrbitalEnergy=-3.334, Occupation=1, Symmetry=b1u
CubeName=7P_MO_alpha_141, OrbitalName=HOMO-1alpha, OrbitalEnergy=-2.691, Occupation=1, Symmetry=b3g
CubeName=7P_MO_alpha_142, OrbitalName=HOMOalpha, OrbitalEnergy=0.074, Occupation=1, Symmetry=b1u
CubeName=7P_MO_alpha_143, OrbitalName=LUMOalpha, OrbitalEnergy=0.736, Occupation=0, Symmetry=b3g
CubeName=7P_MO_alpha_144, OrbitalName=LUMO+1alpha, OrbitalEnergy=1.481, Occupation=0, Symmetry=b1u
CubeName=7P_MO_alpha_145, OrbitalName=LUMO+2alpha, OrbitalEnergy=1.811, Occupation=0, Symmetry=au
CubeName=7P_MO_alpha_146, OrbitalName=LUMO+3alpha, OrbitalEnergy=1.815, Occupation=0, Symmetry=b2g
CubeName=7P_MO_beta_130, OrbitalName=HOMO-11beta, OrbitalEnergy=-5.008, Occupation=1, Symmetry=b3g
CubeName=7P_MO_beta_131, OrbitalName=HOMO-10beta, OrbitalEnergy=-4.863, Occupation=1, Symmetry=b2g
CubeName=7P_MO_beta_132, OrbitalName=HOMO-9beta, OrbitalEnergy=-4.863, Occupation=1, Symmetry=au
CubeName=7P_MO_beta_133, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.472, Occupation=1, Symmetry=b2g
CubeName=7P_MO_beta_134, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.470, Occupation=1, Symmetry=au
CubeName=7P_MO_beta_135, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.425, Occupation=1, Symmetry=b1u
CubeName=7P_MO_beta_136, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.260, Occupation=1, Symmetry=b2g
CubeName=7P_MO_beta_137, OrbitalName=HOMO-4beta, OrbitalEnergy=-4.191, Occupation=1, Symmetry=au
CubeName=7P_MO_beta_138, OrbitalName=HOMO-3beta, OrbitalEnergy=-4.050, Occupation=1, Symmetry=b2g
CubeName=7P_MO_beta_139, OrbitalName=HOMO-2beta, OrbitalEnergy=-3.815, Occupation=1, Symmetry=b3g
CubeName=7P_MO_beta_140, OrbitalName=HOMO-1beta, OrbitalEnergy=-3.196, Occupation=1, Symmetry=b1u
CubeName=7P_MO_beta_141, OrbitalName=HOMObeta, OrbitalEnergy=-2.567, Occupation=1, Symmetry=b3g
CubeName=7P_MO_beta_142, OrbitalName=LUMObeta, OrbitalEnergy=0.802, Occupation=0, Symmetry=b1u
CubeName=7P_MO_beta_143, OrbitalName=LUMO+1beta, OrbitalEnergy=1.090, Occupation=0, Symmetry=b3g
CubeName=7P_MO_beta_144, OrbitalName=LUMO+2beta, OrbitalEnergy=1.769, Occupation=0, Symmetry=b1u
CubeName=7P_MO_beta_145, OrbitalName=LUMO+3beta, OrbitalEnergy=1.835, Occupation=0, Symmetry=au
moleculeID=159
ShortName=2A, FullName=naphthalene, Formula=C10H8, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-2.75, EA=-4.48, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/2A/charge-1mult2/
CubeName=2A_MO_alpha_24, OrbitalName=HOMO-11alpha, OrbitalEnergy=-6.220, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_25, OrbitalName=HOMO-10alpha, OrbitalEnergy=-6.046, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_26, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.924, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_27, OrbitalName=HOMO-8alpha, OrbitalEnergy=-5.480, Occupation=1, Symmetry=b1u
CubeName=2A_MO_alpha_28, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.977, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_29, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.052, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_30, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.921, Occupation=1, Symmetry=b3g
CubeName=2A_MO_alpha_31, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.895, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_32, OrbitalName=HOMO-3alpha, OrbitalEnergy=-2.731, Occupation=1, Symmetry=b2g
CubeName=2A_MO_alpha_33, OrbitalName=HOMO-2alpha, OrbitalEnergy=-1.644, Occupation=1, Symmetry=b1u
CubeName=2A_MO_alpha_34, OrbitalName=HOMO-1alpha, OrbitalEnergy=-0.984, Occupation=1, Symmetry=au
CubeName=2A_MO_alpha_35, OrbitalName=HOMOalpha, OrbitalEnergy=2.753, Occupation=1, Symmetry=b3g
CubeName=2A_MO_alpha_36, OrbitalName=LUMOalpha, OrbitalEnergy=4.866, Occupation=0, Symmetry=b2g
CubeName=2A_MO_alpha_37, OrbitalName=LUMO+1alpha, OrbitalEnergy=5.689, Occupation=0, Symmetry=b1u
CubeName=2A_MO_alpha_38, OrbitalName=LUMO+2alpha, OrbitalEnergy=6.870, Occupation=0, Symmetry=ag
CubeName=2A_MO_alpha_39, OrbitalName=LUMO+3alpha, OrbitalEnergy=7.313, Occupation=0, Symmetry=b2u
CubeName=2A_MO_beta_23, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.748, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_24, OrbitalName=HOMO-10beta, OrbitalEnergy=-6.162, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_25, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.996, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_26, OrbitalName=HOMO-8beta, OrbitalEnergy=-5.882, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_27, OrbitalName=HOMO-7beta, OrbitalEnergy=-5.215, Occupation=1, Symmetry=b1u
CubeName=2A_MO_beta_28, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.920, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_29, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.997, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_30, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.868, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_31, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.526, Occupation=1, Symmetry=b3g
CubeName=2A_MO_beta_32, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.255, Occupation=1, Symmetry=b2g
CubeName=2A_MO_beta_33, OrbitalName=HOMO-1beta, OrbitalEnergy=-1.411, Occupation=1, Symmetry=b1u
CubeName=2A_MO_beta_34, OrbitalName=HOMObeta, OrbitalEnergy=-0.380, Occupation=1, Symmetry=au
CubeName=2A_MO_beta_35, OrbitalName=LUMObeta, OrbitalEnergy=4.483, Occupation=0, Symmetry=b3g
CubeName=2A_MO_beta_36, OrbitalName=LUMO+1beta, OrbitalEnergy=4.922, Occupation=0, Symmetry=b2g
CubeName=2A_MO_beta_37, OrbitalName=LUMO+2beta, OrbitalEnergy=6.299, Occupation=0, Symmetry=b1u
CubeName=2A_MO_beta_38, OrbitalName=LUMO+3beta, OrbitalEnergy=6.896, Occupation=0, Symmetry=ag
moleculeID=160
ShortName=3A, FullName=anthracene, Formula=C14H10, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-1.62, EA=-3.08, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/3A/charge-1mult2/
CubeName=3A_MO_alpha_37, OrbitalName=HOMO-11alpha, OrbitalEnergy=-6.144, Occupation=1, Symmetry=ag
CubeName=3A_MO_alpha_38, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.961, Occupation=1, Symmetry=b3u
CubeName=3A_MO_alpha_39, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.459, Occupation=1, Symmetry=b3g
CubeName=3A_MO_alpha_40, OrbitalName=HOMO-8alpha, OrbitalEnergy=-5.059, Occupation=1, Symmetry=b2u
CubeName=3A_MO_alpha_41, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.596, Occupation=1, Symmetry=b1g
CubeName=3A_MO_alpha_42, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.400, Occupation=1, Symmetry=ag
CubeName=3A_MO_alpha_43, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.949, Occupation=1, Symmetry=b1u
CubeName=3A_MO_alpha_44, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.694, Occupation=1, Symmetry=b2g
CubeName=3A_MO_alpha_45, OrbitalName=HOMO-3alpha, OrbitalEnergy=-2.674, Occupation=1, Symmetry=au
CubeName=3A_MO_alpha_46, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.155, Occupation=1, Symmetry=b3g
CubeName=3A_MO_alpha_47, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.039, Occupation=1, Symmetry=b2g
CubeName=3A_MO_alpha_48, OrbitalName=HOMOalpha, OrbitalEnergy=1.617, Occupation=1, Symmetry=b1u
CubeName=3A_MO_alpha_49, OrbitalName=LUMOalpha, OrbitalEnergy=4.116, Occupation=0, Symmetry=au
CubeName=3A_MO_alpha_50, OrbitalName=LUMO+1alpha, OrbitalEnergy=4.292, Occupation=0, Symmetry=b3g
CubeName=3A_MO_alpha_51, OrbitalName=LUMO+2alpha, OrbitalEnergy=5.480, Occupation=0, Symmetry=b1u
CubeName=3A_MO_alpha_52, OrbitalName=LUMO+3alpha, OrbitalEnergy=5.972, Occupation=0, Symmetry=b2g
CubeName=3A_MO_beta_36, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.164, Occupation=1, Symmetry=b1u
CubeName=3A_MO_beta_37, OrbitalName=HOMO-10beta, OrbitalEnergy=-6.098, Occupation=1, Symmetry=ag
CubeName=3A_MO_beta_38, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.921, Occupation=1, Symmetry=b3u
CubeName=3A_MO_beta_39, OrbitalName=HOMO-8beta, OrbitalEnergy=-5.240, Occupation=1, Symmetry=b3g
CubeName=3A_MO_beta_40, OrbitalName=HOMO-7beta, OrbitalEnergy=-5.034, Occupation=1, Symmetry=b2u
CubeName=3A_MO_beta_41, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.547, Occupation=1, Symmetry=b1g
CubeName=3A_MO_beta_42, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.383, Occupation=1, Symmetry=ag
CubeName=3A_MO_beta_43, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.649, Occupation=1, Symmetry=b1u
CubeName=3A_MO_beta_44, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.336, Occupation=1, Symmetry=b2g
CubeName=3A_MO_beta_45, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.362, Occupation=1, Symmetry=au
CubeName=3A_MO_beta_46, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.007, Occupation=1, Symmetry=b3g
CubeName=3A_MO_beta_47, OrbitalName=HOMObeta, OrbitalEnergy=-0.517, Occupation=1, Symmetry=b2g
CubeName=3A_MO_beta_48, OrbitalName=LUMObeta, OrbitalEnergy=3.083, Occupation=0, Symmetry=b1u
CubeName=3A_MO_beta_49, OrbitalName=LUMO+1beta, OrbitalEnergy=4.130, Occupation=0, Symmetry=au
CubeName=3A_MO_beta_50, OrbitalName=LUMO+2beta, OrbitalEnergy=4.766, Occupation=0, Symmetry=b3g
CubeName=3A_MO_beta_51, OrbitalName=LUMO+3beta, OrbitalEnergy=5.899, Occupation=0, Symmetry=b1u
moleculeID=161
ShortName=4A, FullName=tetracene, Formula=C18H12, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-0.84, EA=-2.15, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/4A/charge-1mult2/
CubeName=4A_MO_alpha_50, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.964, Occupation=1, Symmetry=ag
CubeName=4A_MO_alpha_51, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.344, Occupation=1, Symmetry=b1u
CubeName=4A_MO_alpha_52, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.247, Occupation=1, Symmetry=b2u
CubeName=4A_MO_alpha_53, OrbitalName=HOMO-8alpha, OrbitalEnergy=-5.002, Occupation=1, Symmetry=b1g
CubeName=4A_MO_alpha_54, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.794, Occupation=1, Symmetry=ag
CubeName=4A_MO_alpha_55, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.307, Occupation=1, Symmetry=b2g
CubeName=4A_MO_alpha_56, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.991, Occupation=1, Symmetry=b3g
CubeName=4A_MO_alpha_57, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.673, Occupation=1, Symmetry=au
CubeName=4A_MO_alpha_58, OrbitalName=HOMO-3alpha, OrbitalEnergy=-2.555, Occupation=1, Symmetry=b2g
CubeName=4A_MO_alpha_59, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.533, Occupation=1, Symmetry=b1u
CubeName=4A_MO_alpha_60, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.103, Occupation=1, Symmetry=au
CubeName=4A_MO_alpha_61, OrbitalName=HOMOalpha, OrbitalEnergy=0.838, Occupation=1, Symmetry=b3g
CubeName=4A_MO_alpha_62, OrbitalName=LUMOalpha, OrbitalEnergy=3.185, Occupation=0, Symmetry=b1u
CubeName=4A_MO_alpha_63, OrbitalName=LUMO+1alpha, OrbitalEnergy=3.584, Occupation=0, Symmetry=b2g
CubeName=4A_MO_alpha_64, OrbitalName=LUMO+2alpha, OrbitalEnergy=4.504, Occupation=0, Symmetry=b3g
CubeName=4A_MO_alpha_65, OrbitalName=LUMO+3alpha, OrbitalEnergy=4.960, Occupation=0, Symmetry=au
CubeName=4A_MO_beta_49, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.027, Occupation=1, Symmetry=b3u
CubeName=4A_MO_beta_50, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.943, Occupation=1, Symmetry=ag
CubeName=4A_MO_beta_51, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.230, Occupation=1, Symmetry=b2u
CubeName=4A_MO_beta_52, OrbitalName=HOMO-8beta, OrbitalEnergy=-5.163, Occupation=1, Symmetry=b1u
CubeName=4A_MO_beta_53, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.958, Occupation=1, Symmetry=b1g
CubeName=4A_MO_beta_54, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.780, Occupation=1, Symmetry=ag
CubeName=4A_MO_beta_55, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.013, Occupation=1, Symmetry=b2g
CubeName=4A_MO_beta_56, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.756, Occupation=1, Symmetry=b3g
CubeName=4A_MO_beta_57, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.442, Occupation=1, Symmetry=au
CubeName=4A_MO_beta_58, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.441, Occupation=1, Symmetry=b1u
CubeName=4A_MO_beta_59, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.271, Occupation=1, Symmetry=b2g
CubeName=4A_MO_beta_60, OrbitalName=HOMObeta, OrbitalEnergy=-0.625, Occupation=1, Symmetry=au
CubeName=4A_MO_beta_61, OrbitalName=LUMObeta, OrbitalEnergy=2.146, Occupation=0, Symmetry=b3g
CubeName=4A_MO_beta_62, OrbitalName=LUMO+1beta, OrbitalEnergy=3.570, Occupation=0, Symmetry=b2g
CubeName=4A_MO_beta_63, OrbitalName=LUMO+2beta, OrbitalEnergy=3.591, Occupation=0, Symmetry=b1u
CubeName=4A_MO_beta_64, OrbitalName=LUMO+3beta, OrbitalEnergy=4.839, Occupation=0, Symmetry=b3g
moleculeID=162
ShortName=5A, FullName=pentacene, Formula=C22H14, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-0.27, EA=-1.47, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/5A/charge-1mult2/
CubeName=5A_MO_alpha_63, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.460, Occupation=1, Symmetry=b2u
CubeName=5A_MO_alpha_64, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.319, Occupation=1, Symmetry=b1g
CubeName=5A_MO_alpha_65, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.245, Occupation=1, Symmetry=b3g
CubeName=5A_MO_alpha_66, OrbitalName=HOMO-8alpha, OrbitalEnergy=-5.107, Occupation=1, Symmetry=ag
CubeName=5A_MO_alpha_67, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.747, Occupation=1, Symmetry=b2g
CubeName=5A_MO_alpha_68, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.336, Occupation=1, Symmetry=au
CubeName=5A_MO_alpha_69, OrbitalName=HOMO-5alpha, OrbitalEnergy=-4.049, Occupation=1, Symmetry=b1u
CubeName=5A_MO_alpha_70, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.535, Occupation=1, Symmetry=b2g
CubeName=5A_MO_alpha_71, OrbitalName=HOMO-3alpha, OrbitalEnergy=-2.829, Occupation=1, Symmetry=b3g
CubeName=5A_MO_alpha_72, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.460, Occupation=1, Symmetry=au
CubeName=5A_MO_alpha_73, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.175, Occupation=1, Symmetry=b2g
CubeName=5A_MO_alpha_74, OrbitalName=HOMOalpha, OrbitalEnergy=0.271, Occupation=1, Symmetry=b1u
CubeName=5A_MO_alpha_75, OrbitalName=LUMOalpha, OrbitalEnergy=2.324, Occupation=0, Symmetry=b3g
CubeName=5A_MO_alpha_76, OrbitalName=LUMO+1alpha, OrbitalEnergy=3.179, Occupation=0, Symmetry=au
CubeName=5A_MO_alpha_77, OrbitalName=LUMO+2alpha, OrbitalEnergy=3.622, Occupation=0, Symmetry=b1u
CubeName=5A_MO_alpha_78, OrbitalName=LUMO+3alpha, OrbitalEnergy=4.230, Occupation=0, Symmetry=b2g
CubeName=5A_MO_beta_62, OrbitalName=HOMO-11beta, OrbitalEnergy=-5.937, Occupation=1, Symmetry=ag
CubeName=5A_MO_beta_63, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.447, Occupation=1, Symmetry=b2u
CubeName=5A_MO_beta_64, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.280, Occupation=1, Symmetry=b1g
CubeName=5A_MO_beta_65, OrbitalName=HOMO-8beta, OrbitalEnergy=-5.096, Occupation=1, Symmetry=ag
CubeName=5A_MO_beta_66, OrbitalName=HOMO-7beta, OrbitalEnergy=-5.092, Occupation=1, Symmetry=b3g
CubeName=5A_MO_beta_67, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.498, Occupation=1, Symmetry=b2g
CubeName=5A_MO_beta_68, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.148, Occupation=1, Symmetry=au
CubeName=5A_MO_beta_69, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.863, Occupation=1, Symmetry=b1u
CubeName=5A_MO_beta_70, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.313, Occupation=1, Symmetry=b2g
CubeName=5A_MO_beta_71, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.777, Occupation=1, Symmetry=b3g
CubeName=5A_MO_beta_72, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.198, Occupation=1, Symmetry=au
CubeName=5A_MO_beta_73, OrbitalName=HOMObeta, OrbitalEnergy=-0.725, Occupation=1, Symmetry=b2g
CubeName=5A_MO_beta_74, OrbitalName=LUMObeta, OrbitalEnergy=1.468, Occupation=0, Symmetry=b1u
CubeName=5A_MO_beta_75, OrbitalName=LUMO+1beta, OrbitalEnergy=2.693, Occupation=0, Symmetry=b3g
CubeName=5A_MO_beta_76, OrbitalName=LUMO+2beta, OrbitalEnergy=3.147, Occupation=0, Symmetry=au
CubeName=5A_MO_beta_77, OrbitalName=LUMO+3beta, OrbitalEnergy=3.918, Occupation=0, Symmetry=b1u
moleculeID=163
ShortName=6A, FullName=hexacene, Formula=C26H16, Orientation=yx, Charge=-1, MagneticMoment=1, IP=0.16, EA=-0.95, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/6A/charge-1mult2/
CubeName=6A_MO_alpha_76, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.575, Occupation=1, Symmetry=b1g
CubeName=6A_MO_alpha_77, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.360, Occupation=1, Symmetry=ag
CubeName=6A_MO_alpha_78, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.173, Occupation=1, Symmetry=b1u
CubeName=6A_MO_alpha_79, OrbitalName=HOMO-8alpha, OrbitalEnergy=-5.084, Occupation=1, Symmetry=b2g
CubeName=6A_MO_alpha_80, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.813, Occupation=1, Symmetry=au
CubeName=6A_MO_alpha_81, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.210, Occupation=1, Symmetry=b2g
CubeName=6A_MO_alpha_82, OrbitalName=HOMO-5alpha, OrbitalEnergy=-4.114, Occupation=1, Symmetry=b3g
CubeName=6A_MO_alpha_83, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.398, Occupation=1, Symmetry=au
CubeName=6A_MO_alpha_84, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.068, Occupation=1, Symmetry=b1u
CubeName=6A_MO_alpha_85, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.392, Occupation=1, Symmetry=b2g
CubeName=6A_MO_alpha_86, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.249, Occupation=1, Symmetry=au
CubeName=6A_MO_alpha_87, OrbitalName=HOMOalpha, OrbitalEnergy=-0.158, Occupation=1, Symmetry=b3g
CubeName=6A_MO_alpha_88, OrbitalName=LUMOalpha, OrbitalEnergy=1.645, Occupation=0, Symmetry=b1u
CubeName=6A_MO_alpha_89, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.858, Occupation=0, Symmetry=b2g
CubeName=6A_MO_alpha_90, OrbitalName=LUMO+2alpha, OrbitalEnergy=2.869, Occupation=0, Symmetry=b3g
CubeName=6A_MO_alpha_91, OrbitalName=LUMO+3alpha, OrbitalEnergy=3.678, Occupation=0, Symmetry=au
CubeName=6A_MO_beta_75, OrbitalName=HOMO-11beta, OrbitalEnergy=-5.649, Occupation=1, Symmetry=b2u
CubeName=6A_MO_beta_76, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.539, Occupation=1, Symmetry=b1g
CubeName=6A_MO_beta_77, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.352, Occupation=1, Symmetry=ag
CubeName=6A_MO_beta_78, OrbitalName=HOMO-8beta, OrbitalEnergy=-5.041, Occupation=1, Symmetry=b1u
CubeName=6A_MO_beta_79, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.871, Occupation=1, Symmetry=b2g
CubeName=6A_MO_beta_80, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.655, Occupation=1, Symmetry=au
CubeName=6A_MO_beta_81, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.017, Occupation=1, Symmetry=b2g
CubeName=6A_MO_beta_82, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.966, Occupation=1, Symmetry=b3g
CubeName=6A_MO_beta_83, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.194, Occupation=1, Symmetry=au
CubeName=6A_MO_beta_84, OrbitalName=HOMO-2beta, OrbitalEnergy=-3.047, Occupation=1, Symmetry=b1u
CubeName=6A_MO_beta_85, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.144, Occupation=1, Symmetry=b2g
CubeName=6A_MO_beta_86, OrbitalName=HOMObeta, OrbitalEnergy=-0.820, Occupation=1, Symmetry=au
CubeName=6A_MO_beta_87, OrbitalName=LUMObeta, OrbitalEnergy=0.954, Occupation=0, Symmetry=b3g
CubeName=6A_MO_beta_88, OrbitalName=LUMO+1beta, OrbitalEnergy=1.991, Occupation=0, Symmetry=b1u
CubeName=6A_MO_beta_89, OrbitalName=LUMO+2beta, OrbitalEnergy=2.815, Occupation=0, Symmetry=b2g
CubeName=6A_MO_beta_90, OrbitalName=LUMO+3beta, OrbitalEnergy=3.145, Occupation=0, Symmetry=b3g
moleculeID=164
ShortName=7A, FullName=heptacene, Formula=C30H18, Orientation=yx, Charge=-1, MagneticMoment=1, IP=0.49, EA=-0.55, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/7A/charge-1mult2/
CubeName=7A_MO_alpha_89, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.570, Occupation=1, Symmetry=ag
CubeName=7A_MO_alpha_90, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.355, Occupation=1, Symmetry=b2g
CubeName=7A_MO_alpha_91, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.178, Occupation=1, Symmetry=au
CubeName=7A_MO_alpha_92, OrbitalName=HOMO-8alpha, OrbitalEnergy=-5.122, Occupation=1, Symmetry=b3g
CubeName=7A_MO_alpha_93, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.701, Occupation=1, Symmetry=b2g
CubeName=7A_MO_alpha_94, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.181, Occupation=1, Symmetry=b1u
CubeName=7A_MO_alpha_95, OrbitalName=HOMO-5alpha, OrbitalEnergy=-4.072, Occupation=1, Symmetry=au
CubeName=7A_MO_alpha_96, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.278, Occupation=1, Symmetry=b2g
CubeName=7A_MO_alpha_97, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.268, Occupation=1, Symmetry=b3g
CubeName=7A_MO_alpha_98, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.347, Occupation=1, Symmetry=au
CubeName=7A_MO_alpha_99, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.320, Occupation=1, Symmetry=b2g
CubeName=7A_MO_alpha_100, OrbitalName=HOMOalpha, OrbitalEnergy=-0.494, Occupation=1, Symmetry=b1u
CubeName=7A_MO_alpha_101, OrbitalName=LUMOalpha, OrbitalEnergy=1.100, Occupation=0, Symmetry=b3g
CubeName=7A_MO_alpha_102, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.234, Occupation=0, Symmetry=b1u
CubeName=7A_MO_alpha_103, OrbitalName=LUMO+2alpha, OrbitalEnergy=2.594, Occupation=0, Symmetry=au
CubeName=7A_MO_alpha_104, OrbitalName=LUMO+3alpha, OrbitalEnergy=3.168, Occupation=0, Symmetry=b3g
CubeName=7A_MO_beta_88, OrbitalName=HOMO-11beta, OrbitalEnergy=-5.752, Occupation=1, Symmetry=b1g
CubeName=7A_MO_beta_89, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.562, Occupation=1, Symmetry=ag
CubeName=7A_MO_beta_90, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.174, Occupation=1, Symmetry=b2g
CubeName=7A_MO_beta_91, OrbitalName=HOMO-8beta, OrbitalEnergy=-5.042, Occupation=1, Symmetry=au
CubeName=7A_MO_beta_92, OrbitalName=HOMO-7beta, OrbitalEnergy=-5.008, Occupation=1, Symmetry=b3g
CubeName=7A_MO_beta_93, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.525, Occupation=1, Symmetry=b2g
CubeName=7A_MO_beta_94, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.064, Occupation=1, Symmetry=b1u
CubeName=7A_MO_beta_95, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.897, Occupation=1, Symmetry=au
CubeName=7A_MO_beta_96, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.268, Occupation=1, Symmetry=b3g
CubeName=7A_MO_beta_97, OrbitalName=HOMO-2beta, OrbitalEnergy=-3.087, Occupation=1, Symmetry=b2g
CubeName=7A_MO_beta_98, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.108, Occupation=1, Symmetry=au
CubeName=7A_MO_beta_99, OrbitalName=HOMObeta, OrbitalEnergy=-0.908, Occupation=1, Symmetry=b2g
CubeName=7A_MO_beta_100, OrbitalName=LUMObeta, OrbitalEnergy=0.548, Occupation=0, Symmetry=b1u
CubeName=7A_MO_beta_101, OrbitalName=LUMO+1beta, OrbitalEnergy=1.429, Occupation=0, Symmetry=b3g
CubeName=7A_MO_beta_102, OrbitalName=LUMO+2beta, OrbitalEnergy=2.497, Occupation=0, Symmetry=b1u
CubeName=7A_MO_beta_103, OrbitalName=LUMO+3beta, OrbitalEnergy=2.544, Occupation=0, Symmetry=au
moleculeID=165
ShortName=1T, FullName=thiophene, Formula=C4H4S, Orientation=yz, Charge=-1, MagneticMoment=1, IP=-4.34, EA=-6.64, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/1T/charge-1mult2/
CubeName=1T_MO_alpha_12, OrbitalName=HOMO-11alpha, OrbitalEnergy=-13.231, Occupation=1, Symmetry=b2
CubeName=1T_MO_alpha_13, OrbitalName=HOMO-10alpha, OrbitalEnergy=-9.077, Occupation=1, Symmetry=a1
CubeName=1T_MO_alpha_14, OrbitalName=HOMO-9alpha, OrbitalEnergy=-8.804, Occupation=1, Symmetry=b2
CubeName=1T_MO_alpha_15, OrbitalName=HOMO-8alpha, OrbitalEnergy=-7.782, Occupation=1, Symmetry=a1
CubeName=1T_MO_alpha_16, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.962, Occupation=1, Symmetry=b2
CubeName=1T_MO_alpha_17, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.311, Occupation=1, Symmetry=a1
CubeName=1T_MO_alpha_18, OrbitalName=HOMO-5alpha, OrbitalEnergy=-4.206, Occupation=1, Symmetry=b2
CubeName=1T_MO_alpha_19, OrbitalName=HOMO-4alpha, OrbitalEnergy=-4.017, Occupation=1, Symmetry=b1
CubeName=1T_MO_alpha_20, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.092, Occupation=1, Symmetry=a1
CubeName=1T_MO_alpha_21, OrbitalName=HOMO-2alpha, OrbitalEnergy=-0.758, Occupation=1, Symmetry=b1
CubeName=1T_MO_alpha_22, OrbitalName=HOMO-1alpha, OrbitalEnergy=-0.383, Occupation=1, Symmetry=a2
CubeName=1T_MO_alpha_23, OrbitalName=HOMOalpha, OrbitalEnergy=4.343, Occupation=1, Symmetry=b1
CubeName=1T_MO_alpha_24, OrbitalName=LUMOalpha, OrbitalEnergy=6.833, Occupation=0, Symmetry=b2
CubeName=1T_MO_alpha_25, OrbitalName=LUMO+1alpha, OrbitalEnergy=7.848, Occupation=0, Symmetry=a2
CubeName=1T_MO_alpha_26, OrbitalName=LUMO+2alpha, OrbitalEnergy=7.950, Occupation=0, Symmetry=a1
CubeName=1T_MO_alpha_27, OrbitalName=LUMO+3alpha, OrbitalEnergy=8.621, Occupation=0, Symmetry=a1
CubeName=1T_MO_beta_11, OrbitalName=HOMO-11beta, OrbitalEnergy=-13.357, Occupation=1, Symmetry=a1
CubeName=1T_MO_beta_12, OrbitalName=HOMO-10beta, OrbitalEnergy=-12.944, Occupation=1, Symmetry=b2
CubeName=1T_MO_beta_13, OrbitalName=HOMO-9beta, OrbitalEnergy=-8.766, Occupation=1, Symmetry=a1
CubeName=1T_MO_beta_14, OrbitalName=HOMO-8beta, OrbitalEnergy=-8.678, Occupation=1, Symmetry=b2
CubeName=1T_MO_beta_15, OrbitalName=HOMO-7beta, OrbitalEnergy=-7.704, Occupation=1, Symmetry=a1
CubeName=1T_MO_beta_16, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.890, Occupation=1, Symmetry=b2
CubeName=1T_MO_beta_17, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.227, Occupation=1, Symmetry=a1
CubeName=1T_MO_beta_18, OrbitalName=HOMO-4beta, OrbitalEnergy=-4.120, Occupation=1, Symmetry=b2
CubeName=1T_MO_beta_19, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.483, Occupation=1, Symmetry=b1
CubeName=1T_MO_beta_20, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.939, Occupation=1, Symmetry=a1
CubeName=1T_MO_beta_21, OrbitalName=HOMO-1beta, OrbitalEnergy=-0.329, Occupation=1, Symmetry=b1
CubeName=1T_MO_beta_22, OrbitalName=HOMObeta, OrbitalEnergy=0.566, Occupation=1, Symmetry=a2
CubeName=1T_MO_beta_23, OrbitalName=LUMObeta, OrbitalEnergy=6.637, Occupation=0, Symmetry=b1
CubeName=1T_MO_beta_24, OrbitalName=LUMO+1beta, OrbitalEnergy=6.991, Occupation=0, Symmetry=b2
CubeName=1T_MO_beta_25, OrbitalName=LUMO+2beta, OrbitalEnergy=7.998, Occupation=0, Symmetry=a1
CubeName=1T_MO_beta_26, OrbitalName=LUMO+3beta, OrbitalEnergy=8.371, Occupation=0, Symmetry=a2
moleculeID=166
ShortName=5T, FullName=quinquethiophene, Formula=C20H12S5, Orientation=xz, Charge=-1, MagneticMoment=1, IP=-0.22, EA=-1.20, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/5T/charge-1mult2/
CubeName=5T_MO_alpha_96, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.867, Occupation=1, Symmetry=a1
CubeName=5T_MO_alpha_97, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.316, Occupation=1, Symmetry=a2
CubeName=5T_MO_alpha_98, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.629, Occupation=1, Symmetry=b2
CubeName=5T_MO_alpha_99, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.330, Occupation=1, Symmetry=b2
CubeName=5T_MO_alpha_100, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.328, Occupation=1, Symmetry=a2
CubeName=5T_MO_alpha_101, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.007, Occupation=1, Symmetry=b2
CubeName=5T_MO_alpha_102, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.942, Occupation=1, Symmetry=a2
CubeName=5T_MO_alpha_103, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.714, Occupation=1, Symmetry=b2
CubeName=5T_MO_alpha_104, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.678, Occupation=1, Symmetry=a2
CubeName=5T_MO_alpha_105, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.751, Occupation=1, Symmetry=b2
CubeName=5T_MO_alpha_106, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.812, Occupation=1, Symmetry=a2
CubeName=5T_MO_alpha_107, OrbitalName=HOMOalpha, OrbitalEnergy=0.220, Occupation=1, Symmetry=b2
CubeName=5T_MO_alpha_108, OrbitalName=LUMOalpha, OrbitalEnergy=1.415, Occupation=0, Symmetry=a2
CubeName=5T_MO_alpha_109, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.298, Occupation=0, Symmetry=b2
CubeName=5T_MO_alpha_110, OrbitalName=LUMO+2alpha, OrbitalEnergy=3.125, Occupation=0, Symmetry=a2
CubeName=5T_MO_alpha_111, OrbitalName=LUMO+3alpha, OrbitalEnergy=3.302, Occupation=0, Symmetry=b1
CubeName=5T_MO_beta_95, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.055, Occupation=1, Symmetry=b1
CubeName=5T_MO_beta_96, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.833, Occupation=1, Symmetry=a1
CubeName=5T_MO_beta_97, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.080, Occupation=1, Symmetry=a2
CubeName=5T_MO_beta_98, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.457, Occupation=1, Symmetry=b2
CubeName=5T_MO_beta_99, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.225, Occupation=1, Symmetry=a2
CubeName=5T_MO_beta_100, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.224, Occupation=1, Symmetry=b2
CubeName=5T_MO_beta_101, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.859, Occupation=1, Symmetry=b2
CubeName=5T_MO_beta_102, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.819, Occupation=1, Symmetry=a2
CubeName=5T_MO_beta_103, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.575, Occupation=1, Symmetry=b2
CubeName=5T_MO_beta_104, OrbitalName=HOMO-2beta, OrbitalEnergy=-3.483, Occupation=1, Symmetry=a2
CubeName=5T_MO_beta_105, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.546, Occupation=1, Symmetry=b2
CubeName=5T_MO_beta_106, OrbitalName=HOMObeta, OrbitalEnergy=-1.582, Occupation=1, Symmetry=a2
CubeName=5T_MO_beta_107, OrbitalName=LUMObeta, OrbitalEnergy=1.198, Occupation=0, Symmetry=b2
CubeName=5T_MO_beta_108, OrbitalName=LUMO+1beta, OrbitalEnergy=1.742, Occupation=0, Symmetry=a2
CubeName=5T_MO_beta_109, OrbitalName=LUMO+2beta, OrbitalEnergy=2.559, Occupation=0, Symmetry=b2
CubeName=5T_MO_beta_110, OrbitalName=LUMO+3beta, OrbitalEnergy=3.318, Occupation=0, Symmetry=b1
moleculeID=167
ShortName=6T, FullName=sexithiophene, Formula=C24H14S6, Orientation=yx, Charge=-1, MagneticMoment=1, IP=0.09, EA=-0.78, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/6T/charge-1mult2/
CubeName=6T_MO_alpha_117, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.166, Occupation=1, Symmetry=bg
CubeName=6T_MO_alpha_118, OrbitalName=HOMO-10alpha, OrbitalEnergy=-4.671, Occupation=1, Symmetry=au
CubeName=6T_MO_alpha_119, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.671, Occupation=1, Symmetry=bg
CubeName=6T_MO_alpha_120, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.442, Occupation=1, Symmetry=au
CubeName=6T_MO_alpha_121, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.359, Occupation=1, Symmetry=bg
CubeName=6T_MO_alpha_122, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.281, Occupation=1, Symmetry=au
CubeName=6T_MO_alpha_123, OrbitalName=HOMO-5alpha, OrbitalEnergy=-4.169, Occupation=1, Symmetry=bg
CubeName=6T_MO_alpha_124, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.996, Occupation=1, Symmetry=au
CubeName=6T_MO_alpha_125, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.594, Occupation=1, Symmetry=bg
CubeName=6T_MO_alpha_126, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.802, Occupation=1, Symmetry=au
CubeName=6T_MO_alpha_127, OrbitalName=HOMO-1alpha, OrbitalEnergy=-2.006, Occupation=1, Symmetry=bg
CubeName=6T_MO_alpha_128, OrbitalName=HOMOalpha, OrbitalEnergy=-0.090, Occupation=1, Symmetry=au
CubeName=6T_MO_alpha_129, OrbitalName=LUMOalpha, OrbitalEnergy=0.888, Occupation=0, Symmetry=bg
CubeName=6T_MO_alpha_130, OrbitalName=LUMO+1alpha, OrbitalEnergy=1.646, Occupation=0, Symmetry=au
CubeName=6T_MO_alpha_131, OrbitalName=LUMO+2alpha, OrbitalEnergy=2.366, Occupation=0, Symmetry=bg
CubeName=6T_MO_alpha_132, OrbitalName=LUMO+3alpha, OrbitalEnergy=2.960, Occupation=0, Symmetry=ag
CubeName=6T_MO_beta_116, OrbitalName=HOMO-11beta, OrbitalEnergy=-5.491, Occupation=1, Symmetry=au
CubeName=6T_MO_beta_117, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.018, Occupation=1, Symmetry=bg
CubeName=6T_MO_beta_118, OrbitalName=HOMO-9beta, OrbitalEnergy=-4.589, Occupation=1, Symmetry=au
CubeName=6T_MO_beta_119, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.589, Occupation=1, Symmetry=bg
CubeName=6T_MO_beta_120, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.315, Occupation=1, Symmetry=au
CubeName=6T_MO_beta_121, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.240, Occupation=1, Symmetry=bg
CubeName=6T_MO_beta_122, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.143, Occupation=1, Symmetry=au
CubeName=6T_MO_beta_123, OrbitalName=HOMO-4beta, OrbitalEnergy=-4.046, Occupation=1, Symmetry=bg
CubeName=6T_MO_beta_124, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.871, Occupation=1, Symmetry=au
CubeName=6T_MO_beta_125, OrbitalName=HOMO-2beta, OrbitalEnergy=-3.428, Occupation=1, Symmetry=bg
CubeName=6T_MO_beta_126, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.628, Occupation=1, Symmetry=au
CubeName=6T_MO_beta_127, OrbitalName=HOMObeta, OrbitalEnergy=-1.823, Occupation=1, Symmetry=bg
CubeName=6T_MO_beta_128, OrbitalName=LUMObeta, OrbitalEnergy=0.782, Occupation=0, Symmetry=au
CubeName=6T_MO_beta_129, OrbitalName=LUMO+1beta, OrbitalEnergy=1.198, Occupation=0, Symmetry=bg
CubeName=6T_MO_beta_130, OrbitalName=LUMO+2beta, OrbitalEnergy=1.896, Occupation=0, Symmetry=au
CubeName=6T_MO_beta_131, OrbitalName=LUMO+3beta, OrbitalEnergy=2.563, Occupation=0, Symmetry=bg
moleculeID=168
ShortName=3phenacene, FullName=phenanthrene, Formula=C14H10, Orientation=xz, Charge=-1, MagneticMoment=1, IP=-2.32, EA=-3.51, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/3phenacene/charge-1mult2/
CubeName=3phenacene_MO_alpha_37, OrbitalName=HOMO-11alpha, OrbitalEnergy=-6.247, Occupation=1, Symmetry=b1
CubeName=3phenacene_MO_alpha_38, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.461, Occupation=1, Symmetry=b1
CubeName=3phenacene_MO_alpha_39, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.374, Occupation=1, Symmetry=a2
CubeName=3phenacene_MO_alpha_40, OrbitalName=HOMO-8alpha, OrbitalEnergy=-5.339, Occupation=1, Symmetry=a1
CubeName=3phenacene_MO_alpha_41, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.506, Occupation=1, Symmetry=a1
CubeName=3phenacene_MO_alpha_42, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.241, Occupation=1, Symmetry=b1
CubeName=3phenacene_MO_alpha_43, OrbitalName=HOMO-5alpha, OrbitalEnergy=-4.077, Occupation=1, Symmetry=b2
CubeName=3phenacene_MO_alpha_44, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.352, Occupation=1, Symmetry=b2
CubeName=3phenacene_MO_alpha_45, OrbitalName=HOMO-3alpha, OrbitalEnergy=-2.775, Occupation=1, Symmetry=a2
CubeName=3phenacene_MO_alpha_46, OrbitalName=HOMO-2alpha, OrbitalEnergy=-1.758, Occupation=1, Symmetry=a2
CubeName=3phenacene_MO_alpha_47, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.411, Occupation=1, Symmetry=b2
CubeName=3phenacene_MO_alpha_48, OrbitalName=HOMOalpha, OrbitalEnergy=2.316, Occupation=1, Symmetry=a2
CubeName=3phenacene_MO_alpha_49, OrbitalName=LUMOalpha, OrbitalEnergy=3.506, Occupation=0, Symmetry=b2
CubeName=3phenacene_MO_alpha_50, OrbitalName=LUMO+1alpha, OrbitalEnergy=4.466, Occupation=0, Symmetry=b2
CubeName=3phenacene_MO_alpha_51, OrbitalName=LUMO+2alpha, OrbitalEnergy=5.319, Occupation=0, Symmetry=a2
CubeName=3phenacene_MO_alpha_52, OrbitalName=LUMO+3alpha, OrbitalEnergy=6.305, Occupation=0, Symmetry=a1
CubeName=3phenacene_MO_beta_36, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.204, Occupation=1, Symmetry=b1
CubeName=3phenacene_MO_beta_37, OrbitalName=HOMO-10beta, OrbitalEnergy=-6.130, Occupation=1, Symmetry=b2
CubeName=3phenacene_MO_beta_38, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.428, Occupation=1, Symmetry=b1
CubeName=3phenacene_MO_beta_39, OrbitalName=HOMO-8beta, OrbitalEnergy=-5.297, Occupation=1, Symmetry=a1
CubeName=3phenacene_MO_beta_40, OrbitalName=HOMO-7beta, OrbitalEnergy=-5.160, Occupation=1, Symmetry=a2
CubeName=3phenacene_MO_beta_41, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.474, Occupation=1, Symmetry=a1
CubeName=3phenacene_MO_beta_42, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.203, Occupation=1, Symmetry=b1
CubeName=3phenacene_MO_beta_43, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.698, Occupation=1, Symmetry=b2
CubeName=3phenacene_MO_beta_44, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.138, Occupation=1, Symmetry=b2
CubeName=3phenacene_MO_beta_45, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.412, Occupation=1, Symmetry=a2
CubeName=3phenacene_MO_beta_46, OrbitalName=HOMO-1beta, OrbitalEnergy=-1.581, Occupation=1, Symmetry=a2
CubeName=3phenacene_MO_beta_47, OrbitalName=HOMObeta, OrbitalEnergy=-0.924, Occupation=1, Symmetry=b2
CubeName=3phenacene_MO_beta_48, OrbitalName=LUMObeta, OrbitalEnergy=3.581, Occupation=0, Symmetry=b2
CubeName=3phenacene_MO_beta_49, OrbitalName=LUMO+1beta, OrbitalEnergy=3.840, Occupation=0, Symmetry=a2
CubeName=3phenacene_MO_beta_50, OrbitalName=LUMO+2beta, OrbitalEnergy=4.869, Occupation=0, Symmetry=b2
CubeName=3phenacene_MO_beta_51, OrbitalName=LUMO+3beta, OrbitalEnergy=5.486, Occupation=0, Symmetry=a2
moleculeID=169
ShortName=4phenacene, FullName=chrysene, Formula=C18H12, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-1.71, EA=-3.04, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/4phenacene/charge-1mult2/
CubeName=4phenacene_MO_alpha_50, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.648, Occupation=1, Symmetry=bu
CubeName=4phenacene_MO_alpha_51, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.437, Occupation=1, Symmetry=bu
CubeName=4phenacene_MO_alpha_52, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.140, Occupation=1, Symmetry=au
CubeName=4phenacene_MO_alpha_53, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.872, Occupation=1, Symmetry=ag
CubeName=4phenacene_MO_alpha_54, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.541, Occupation=1, Symmetry=bg
CubeName=4phenacene_MO_alpha_55, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.531, Occupation=1, Symmetry=ag
CubeName=4phenacene_MO_alpha_56, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.670, Occupation=1, Symmetry=au
CubeName=4phenacene_MO_alpha_57, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.472, Occupation=1, Symmetry=bg
CubeName=4phenacene_MO_alpha_58, OrbitalName=HOMO-3alpha, OrbitalEnergy=-2.629, Occupation=1, Symmetry=bg
CubeName=4phenacene_MO_alpha_59, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.104, Occupation=1, Symmetry=au
CubeName=4phenacene_MO_alpha_60, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.628, Occupation=1, Symmetry=au
CubeName=4phenacene_MO_alpha_61, OrbitalName=HOMOalpha, OrbitalEnergy=1.709, Occupation=1, Symmetry=bg
CubeName=4phenacene_MO_alpha_62, OrbitalName=LUMOalpha, OrbitalEnergy=3.143, Occupation=0, Symmetry=bg
CubeName=4phenacene_MO_alpha_63, OrbitalName=LUMO+1alpha, OrbitalEnergy=3.266, Occupation=0, Symmetry=au
CubeName=4phenacene_MO_alpha_64, OrbitalName=LUMO+2alpha, OrbitalEnergy=4.541, Occupation=0, Symmetry=au
CubeName=4phenacene_MO_alpha_65, OrbitalName=LUMO+3alpha, OrbitalEnergy=4.568, Occupation=0, Symmetry=bg
CubeName=4phenacene_MO_beta_49, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.138, Occupation=1, Symmetry=bg
CubeName=4phenacene_MO_beta_50, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.617, Occupation=1, Symmetry=bu
CubeName=4phenacene_MO_beta_51, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.420, Occupation=1, Symmetry=bu
CubeName=4phenacene_MO_beta_52, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.890, Occupation=1, Symmetry=au
CubeName=4phenacene_MO_beta_53, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.841, Occupation=1, Symmetry=ag
CubeName=4phenacene_MO_beta_54, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.504, Occupation=1, Symmetry=ag
CubeName=4phenacene_MO_beta_55, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.279, Occupation=1, Symmetry=bg
CubeName=4phenacene_MO_beta_56, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.389, Occupation=1, Symmetry=au
CubeName=4phenacene_MO_beta_57, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.307, Occupation=1, Symmetry=bg
CubeName=4phenacene_MO_beta_58, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.367, Occupation=1, Symmetry=bg
CubeName=4phenacene_MO_beta_59, OrbitalName=HOMO-1beta, OrbitalEnergy=-1.960, Occupation=1, Symmetry=au
CubeName=4phenacene_MO_beta_60, OrbitalName=HOMObeta, OrbitalEnergy=-1.214, Occupation=1, Symmetry=au
CubeName=4phenacene_MO_beta_61, OrbitalName=LUMObeta, OrbitalEnergy=3.042, Occupation=0, Symmetry=bg
CubeName=4phenacene_MO_beta_62, OrbitalName=LUMO+1beta, OrbitalEnergy=3.172, Occupation=0, Symmetry=bg
CubeName=4phenacene_MO_beta_63, OrbitalName=LUMO+2beta, OrbitalEnergy=3.642, Occupation=0, Symmetry=au
CubeName=4phenacene_MO_beta_64, OrbitalName=LUMO+3beta, OrbitalEnergy=4.679, Occupation=0, Symmetry=au
moleculeID=170
ShortName=5phenacene, FullName=picene, Formula=C22H14, Orientation=xz, Charge=-1, MagneticMoment=1, IP=-1.50, EA=-2.39, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/5phenacene/charge-1mult2/
CubeName=5phenacene_MO_alpha_63, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.566, Occupation=1, Symmetry=a1
CubeName=5phenacene_MO_alpha_64, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.155, Occupation=1, Symmetry=a1
CubeName=5phenacene_MO_alpha_65, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.039, Occupation=1, Symmetry=a2
CubeName=5phenacene_MO_alpha_66, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.866, Occupation=1, Symmetry=b2
CubeName=5phenacene_MO_alpha_67, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.715, Occupation=1, Symmetry=b1
CubeName=5phenacene_MO_alpha_68, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.210, Occupation=1, Symmetry=a2
CubeName=5phenacene_MO_alpha_69, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.663, Occupation=1, Symmetry=b2
CubeName=5phenacene_MO_alpha_70, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.404, Occupation=1, Symmetry=b2
CubeName=5phenacene_MO_alpha_71, OrbitalName=HOMO-3alpha, OrbitalEnergy=-2.746, Occupation=1, Symmetry=a2
CubeName=5phenacene_MO_alpha_72, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.218, Occupation=1, Symmetry=a2
CubeName=5phenacene_MO_alpha_73, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.836, Occupation=1, Symmetry=b2
CubeName=5phenacene_MO_alpha_74, OrbitalName=HOMOalpha, OrbitalEnergy=1.498, Occupation=1, Symmetry=a2
CubeName=5phenacene_MO_alpha_75, OrbitalName=LUMOalpha, OrbitalEnergy=2.387, Occupation=0, Symmetry=b2
CubeName=5phenacene_MO_alpha_76, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.866, Occupation=0, Symmetry=b2
CubeName=5phenacene_MO_alpha_77, OrbitalName=LUMO+2alpha, OrbitalEnergy=3.377, Occupation=0, Symmetry=a2
CubeName=5phenacene_MO_alpha_78, OrbitalName=LUMO+3alpha, OrbitalEnergy=3.977, Occupation=0, Symmetry=a2
CubeName=5phenacene_MO_beta_62, OrbitalName=HOMO-11beta, OrbitalEnergy=-5.745, Occupation=1, Symmetry=b1
CubeName=5phenacene_MO_beta_63, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.542, Occupation=1, Symmetry=a1
CubeName=5phenacene_MO_beta_64, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.134, Occupation=1, Symmetry=a1
CubeName=5phenacene_MO_beta_65, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.852, Occupation=1, Symmetry=a2
CubeName=5phenacene_MO_beta_66, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.684, Occupation=1, Symmetry=b1
CubeName=5phenacene_MO_beta_67, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.598, Occupation=1, Symmetry=b2
CubeName=5phenacene_MO_beta_68, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.038, Occupation=1, Symmetry=a2
CubeName=5phenacene_MO_beta_69, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.469, Occupation=1, Symmetry=b2
CubeName=5phenacene_MO_beta_70, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.244, Occupation=1, Symmetry=b2
CubeName=5phenacene_MO_beta_71, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.498, Occupation=1, Symmetry=a2
CubeName=5phenacene_MO_beta_72, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.031, Occupation=1, Symmetry=a2
CubeName=5phenacene_MO_beta_73, OrbitalName=HOMObeta, OrbitalEnergy=-1.535, Occupation=1, Symmetry=b2
CubeName=5phenacene_MO_beta_74, OrbitalName=LUMObeta, OrbitalEnergy=2.520, Occupation=0, Symmetry=b2
CubeName=5phenacene_MO_beta_75, OrbitalName=LUMO+1beta, OrbitalEnergy=2.693, Occupation=0, Symmetry=a2
CubeName=5phenacene_MO_beta_76, OrbitalName=LUMO+2beta, OrbitalEnergy=3.143, Occupation=0, Symmetry=b2
CubeName=5phenacene_MO_beta_77, OrbitalName=LUMO+3beta, OrbitalEnergy=3.570, Occupation=0, Symmetry=a2
moleculeID=171
ShortName=6phenacene, FullName=6phenacene, Formula=C26H16, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-1.15, EA=-2.14, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/6phenacene/charge-1mult2/
CubeName=6phenacene_MO_alpha_76, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.425, Occupation=1, Symmetry=ag
CubeName=6phenacene_MO_alpha_77, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.214, Occupation=1, Symmetry=bg
CubeName=6phenacene_MO_alpha_78, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.145, Occupation=1, Symmetry=au
CubeName=6phenacene_MO_alpha_79, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.971, Occupation=1, Symmetry=ag
CubeName=6phenacene_MO_alpha_80, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.443, Occupation=1, Symmetry=au
CubeName=6phenacene_MO_alpha_81, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.217, Occupation=1, Symmetry=bg
CubeName=6phenacene_MO_alpha_82, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.536, Occupation=1, Symmetry=bg
CubeName=6phenacene_MO_alpha_83, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.495, Occupation=1, Symmetry=au
CubeName=6phenacene_MO_alpha_84, OrbitalName=HOMO-3alpha, OrbitalEnergy=-2.731, Occupation=1, Symmetry=bg
CubeName=6phenacene_MO_alpha_85, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.454, Occupation=1, Symmetry=au
CubeName=6phenacene_MO_alpha_86, OrbitalName=HOMO-1alpha, OrbitalEnergy=-2.062, Occupation=1, Symmetry=au
CubeName=6phenacene_MO_alpha_87, OrbitalName=HOMOalpha, OrbitalEnergy=1.149, Occupation=1, Symmetry=bg
CubeName=6phenacene_MO_alpha_88, OrbitalName=LUMOalpha, OrbitalEnergy=2.143, Occupation=0, Symmetry=au
CubeName=6phenacene_MO_alpha_89, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.260, Occupation=0, Symmetry=bg
CubeName=6phenacene_MO_alpha_90, OrbitalName=LUMO+2alpha, OrbitalEnergy=3.000, Occupation=0, Symmetry=bg
CubeName=6phenacene_MO_alpha_91, OrbitalName=LUMO+3alpha, OrbitalEnergy=3.113, Occupation=0, Symmetry=au
CubeName=6phenacene_MO_beta_75, OrbitalName=HOMO-11beta, OrbitalEnergy=-5.638, Occupation=1, Symmetry=bu
CubeName=6phenacene_MO_beta_76, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.402, Occupation=1, Symmetry=ag
CubeName=6phenacene_MO_beta_77, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.022, Occupation=1, Symmetry=bg
CubeName=6phenacene_MO_beta_78, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.992, Occupation=1, Symmetry=au
CubeName=6phenacene_MO_beta_79, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.949, Occupation=1, Symmetry=ag
CubeName=6phenacene_MO_beta_80, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.300, Occupation=1, Symmetry=au
CubeName=6phenacene_MO_beta_81, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.015, Occupation=1, Symmetry=bg
CubeName=6phenacene_MO_beta_82, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.408, Occupation=1, Symmetry=bg
CubeName=6phenacene_MO_beta_83, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.329, Occupation=1, Symmetry=au
CubeName=6phenacene_MO_beta_84, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.510, Occupation=1, Symmetry=bg
CubeName=6phenacene_MO_beta_85, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.330, Occupation=1, Symmetry=au
CubeName=6phenacene_MO_beta_86, OrbitalName=HOMObeta, OrbitalEnergy=-1.781, Occupation=1, Symmetry=au
CubeName=6phenacene_MO_beta_87, OrbitalName=LUMObeta, OrbitalEnergy=2.239, Occupation=0, Symmetry=bg
CubeName=6phenacene_MO_beta_88, OrbitalName=LUMO+1beta, OrbitalEnergy=2.271, Occupation=0, Symmetry=bg
CubeName=6phenacene_MO_beta_89, OrbitalName=LUMO+2beta, OrbitalEnergy=2.515, Occupation=0, Symmetry=au
CubeName=6phenacene_MO_beta_90, OrbitalName=LUMO+3beta, OrbitalEnergy=3.214, Occupation=0, Symmetry=bg
moleculeID=172
ShortName=7phenacene, FullName=7phenacene, Formula=C30H18, Orientation=xz, Charge=-1, MagneticMoment=1, IP=-1.03, EA=-1.68, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/7phenacene/charge-1mult2/
CubeName=7phenacene_MO_alpha_89, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.391, Occupation=1, Symmetry=b2
CubeName=7phenacene_MO_alpha_90, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.362, Occupation=1, Symmetry=a2
CubeName=7phenacene_MO_alpha_91, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.094, Occupation=1, Symmetry=b1
CubeName=7phenacene_MO_alpha_92, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.641, Occupation=1, Symmetry=b2
CubeName=7phenacene_MO_alpha_93, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.487, Occupation=1, Symmetry=a2
CubeName=7phenacene_MO_alpha_94, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.103, Occupation=1, Symmetry=a2
CubeName=7phenacene_MO_alpha_95, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.676, Occupation=1, Symmetry=b2
CubeName=7phenacene_MO_alpha_96, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.342, Occupation=1, Symmetry=b2
CubeName=7phenacene_MO_alpha_97, OrbitalName=HOMO-3alpha, OrbitalEnergy=-2.849, Occupation=1, Symmetry=a2
CubeName=7phenacene_MO_alpha_98, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.566, Occupation=1, Symmetry=a2
CubeName=7phenacene_MO_alpha_99, OrbitalName=HOMO-1alpha, OrbitalEnergy=-2.177, Occupation=1, Symmetry=b2
CubeName=7phenacene_MO_alpha_100, OrbitalName=HOMOalpha, OrbitalEnergy=1.032, Occupation=1, Symmetry=a2
CubeName=7phenacene_MO_alpha_101, OrbitalName=LUMOalpha, OrbitalEnergy=1.679, Occupation=0, Symmetry=b2
CubeName=7phenacene_MO_alpha_102, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.038, Occupation=0, Symmetry=b2
CubeName=7phenacene_MO_alpha_103, OrbitalName=LUMO+2alpha, OrbitalEnergy=2.330, Occupation=0, Symmetry=a2
CubeName=7phenacene_MO_alpha_104, OrbitalName=LUMO+3alpha, OrbitalEnergy=2.785, Occupation=0, Symmetry=a2
CubeName=7phenacene_MO_beta_88, OrbitalName=HOMO-11beta, OrbitalEnergy=-5.589, Occupation=1, Symmetry=a1
CubeName=7phenacene_MO_beta_89, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.199, Occupation=1, Symmetry=b2
CubeName=7phenacene_MO_beta_90, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.191, Occupation=1, Symmetry=a2
CubeName=7phenacene_MO_beta_91, OrbitalName=HOMO-8beta, OrbitalEnergy=-5.069, Occupation=1, Symmetry=b1
CubeName=7phenacene_MO_beta_92, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.485, Occupation=1, Symmetry=b2
CubeName=7phenacene_MO_beta_93, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.394, Occupation=1, Symmetry=a2
CubeName=7phenacene_MO_beta_94, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.934, Occupation=1, Symmetry=a2
CubeName=7phenacene_MO_beta_95, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.547, Occupation=1, Symmetry=b2
CubeName=7phenacene_MO_beta_96, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.184, Occupation=1, Symmetry=b2
CubeName=7phenacene_MO_beta_97, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.656, Occupation=1, Symmetry=a2
CubeName=7phenacene_MO_beta_98, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.396, Occupation=1, Symmetry=a2
CubeName=7phenacene_MO_beta_99, OrbitalName=HOMObeta, OrbitalEnergy=-1.977, Occupation=1, Symmetry=b2
CubeName=7phenacene_MO_beta_100, OrbitalName=LUMObeta, OrbitalEnergy=1.867, Occupation=0, Symmetry=b2
CubeName=7phenacene_MO_beta_101, OrbitalName=LUMO+1beta, OrbitalEnergy=2.006, Occupation=0, Symmetry=a2
CubeName=7phenacene_MO_beta_102, OrbitalName=LUMO+2beta, OrbitalEnergy=2.252, Occupation=0, Symmetry=b2
CubeName=7phenacene_MO_beta_103, OrbitalName=LUMO+3beta, OrbitalEnergy=2.537, Occupation=0, Symmetry=a2
moleculeID=173
ShortName=bisanthene, FullName=bisanthene, Formula=C28H14, Orientation=xy, Charge=-1, MagneticMoment=1, IP=-0.02, EA=-1.15, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/bisanthene/charge-1mult2/
CubeName=bisanthene_MO_alpha_81, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.386, Occupation=1, Symmetry=b1u
CubeName=bisanthene_MO_alpha_82, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.075, Occupation=1, Symmetry=b1g
CubeName=bisanthene_MO_alpha_83, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.912, Occupation=1, Symmetry=ag
CubeName=bisanthene_MO_alpha_84, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.685, Occupation=1, Symmetry=b2g
CubeName=bisanthene_MO_alpha_85, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.450, Occupation=1, Symmetry=b3g
CubeName=bisanthene_MO_alpha_86, OrbitalName=HOMO-6alpha, OrbitalEnergy=-3.713, Occupation=1, Symmetry=b2g
CubeName=bisanthene_MO_alpha_87, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.305, Occupation=1, Symmetry=b3g
CubeName=bisanthene_MO_alpha_88, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.123, Occupation=1, Symmetry=au
CubeName=bisanthene_MO_alpha_89, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.005, Occupation=1, Symmetry=b1u
CubeName=bisanthene_MO_alpha_90, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.674, Occupation=1, Symmetry=au
CubeName=bisanthene_MO_alpha_91, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.179, Occupation=1, Symmetry=b2g
CubeName=bisanthene_MO_alpha_92, OrbitalName=HOMOalpha, OrbitalEnergy=0.019, Occupation=1, Symmetry=b1u
CubeName=bisanthene_MO_alpha_93, OrbitalName=LUMOalpha, OrbitalEnergy=2.402, Occupation=0, Symmetry=b3g
CubeName=bisanthene_MO_alpha_94, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.739, Occupation=0, Symmetry=b2g
CubeName=bisanthene_MO_alpha_95, OrbitalName=LUMO+2alpha, OrbitalEnergy=2.876, Occupation=0, Symmetry=b3g
CubeName=bisanthene_MO_alpha_96, OrbitalName=LUMO+3alpha, OrbitalEnergy=3.384, Occupation=0, Symmetry=au
CubeName=bisanthene_MO_beta_80, OrbitalName=HOMO-11beta, OrbitalEnergy=-5.362, Occupation=1, Symmetry=b1u
CubeName=bisanthene_MO_beta_81, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.201, Occupation=1, Symmetry=b1u
CubeName=bisanthene_MO_beta_82, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.054, Occupation=1, Symmetry=b1g
CubeName=bisanthene_MO_beta_83, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.902, Occupation=1, Symmetry=ag
CubeName=bisanthene_MO_beta_84, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.518, Occupation=1, Symmetry=b2g
CubeName=bisanthene_MO_beta_85, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.325, Occupation=1, Symmetry=b3g
CubeName=bisanthene_MO_beta_86, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.547, Occupation=1, Symmetry=b2g
CubeName=bisanthene_MO_beta_87, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.174, Occupation=1, Symmetry=b3g
CubeName=bisanthene_MO_beta_88, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.042, Occupation=1, Symmetry=au
CubeName=bisanthene_MO_beta_89, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.826, Occupation=1, Symmetry=b1u
CubeName=bisanthene_MO_beta_90, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.491, Occupation=1, Symmetry=au
CubeName=bisanthene_MO_beta_91, OrbitalName=HOMObeta, OrbitalEnergy=-0.718, Occupation=1, Symmetry=b2g
CubeName=bisanthene_MO_beta_92, OrbitalName=LUMObeta, OrbitalEnergy=1.146, Occupation=0, Symmetry=b1u
CubeName=bisanthene_MO_beta_93, OrbitalName=LUMO+1beta, OrbitalEnergy=2.695, Occupation=0, Symmetry=b3g
CubeName=bisanthene_MO_beta_94, OrbitalName=LUMO+2beta, OrbitalEnergy=2.914, Occupation=0, Symmetry=b3g
CubeName=bisanthene_MO_beta_95, OrbitalName=LUMO+3beta, OrbitalEnergy=2.955, Occupation=0, Symmetry=b2g
moleculeID=174
ShortName=coronene, FullName=coronene, Formula=C24H12, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-1.82, EA=-1.82, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/coronene/charge-1mult2/
CubeName=coronene_MO_alpha_68, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.246, Occupation=1, Symmetry=e2u
CubeName=coronene_MO_alpha_69, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.246, Occupation=1, Symmetry=e2u
CubeName=coronene_MO_alpha_70, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.807, Occupation=1, Symmetry=a2u
CubeName=coronene_MO_alpha_71, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.782, Occupation=1, Symmetry=e2g
CubeName=coronene_MO_alpha_72, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.782, Occupation=1, Symmetry=e2g
CubeName=coronene_MO_alpha_73, OrbitalName=HOMO-6alpha, OrbitalEnergy=-3.685, Occupation=1, Symmetry=b2g
CubeName=coronene_MO_alpha_74, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.547, Occupation=1, Symmetry=b1g
CubeName=coronene_MO_alpha_75, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.046, Occupation=1, Symmetry=e1g
CubeName=coronene_MO_alpha_76, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.046, Occupation=1, Symmetry=e1g
CubeName=coronene_MO_alpha_77, OrbitalName=HOMO-2alpha, OrbitalEnergy=-1.883, Occupation=1, Symmetry=e2u
CubeName=coronene_MO_alpha_78, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.883, Occupation=1, Symmetry=e2u
CubeName=coronene_MO_alpha_79, OrbitalName=HOMOalpha, OrbitalEnergy=1.817, Occupation=1, Symmetry=e1g
CubeName=coronene_MO_alpha_80, OrbitalName=LUMOalpha, OrbitalEnergy=1.817, Occupation=0, Symmetry=e1g
CubeName=coronene_MO_alpha_81, OrbitalName=LUMO+1alpha, OrbitalEnergy=3.345, Occupation=0, Symmetry=e2u
CubeName=coronene_MO_alpha_82, OrbitalName=LUMO+2alpha, OrbitalEnergy=3.345, Occupation=0, Symmetry=e2u
CubeName=coronene_MO_alpha_83, OrbitalName=LUMO+3alpha, OrbitalEnergy=3.843, Occupation=0, Symmetry=a2u
CubeName=coronene_MO_beta_67, OrbitalName=HOMO-11beta, OrbitalEnergy=-5.887, Occupation=1, Symmetry=b1u
CubeName=coronene_MO_beta_68, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.044, Occupation=1, Symmetry=e2u
CubeName=coronene_MO_beta_69, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.044, Occupation=1, Symmetry=e2u
CubeName=coronene_MO_beta_70, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.764, Occupation=1, Symmetry=e2g
CubeName=coronene_MO_beta_71, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.764, Occupation=1, Symmetry=e2g
CubeName=coronene_MO_beta_72, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.648, Occupation=1, Symmetry=a2u
CubeName=coronene_MO_beta_73, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.449, Occupation=1, Symmetry=b2g
CubeName=coronene_MO_beta_74, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.305, Occupation=1, Symmetry=b1g
CubeName=coronene_MO_beta_75, OrbitalName=HOMO-3beta, OrbitalEnergy=-2.925, Occupation=1, Symmetry=e1g
CubeName=coronene_MO_beta_76, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.925, Occupation=1, Symmetry=e1g
CubeName=coronene_MO_beta_77, OrbitalName=HOMO-1beta, OrbitalEnergy=-1.624, Occupation=1, Symmetry=e2u
CubeName=coronene_MO_beta_78, OrbitalName=HOMObeta, OrbitalEnergy=-1.624, Occupation=1, Symmetry=e2u
CubeName=coronene_MO_beta_79, OrbitalName=LUMObeta, OrbitalEnergy=2.416, Occupation=0, Symmetry=e1g
CubeName=coronene_MO_beta_80, OrbitalName=LUMO+1beta, OrbitalEnergy=2.416, Occupation=0, Symmetry=e1g
CubeName=coronene_MO_beta_81, OrbitalName=LUMO+2beta, OrbitalEnergy=3.491, Occupation=0, Symmetry=e2u
CubeName=coronene_MO_beta_82, OrbitalName=LUMO+3beta, OrbitalEnergy=3.491, Occupation=0, Symmetry=e2u
moleculeID=175
ShortName=HBC, FullName=hexabenzocoronene, Formula=C42H18, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-0.58, EA=-1.30, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/HBC/charge-1mult2/
CubeName=HBC_MO_alpha_125, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.034, Occupation=1, Symmetry=au
CubeName=HBC_MO_alpha_126, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.027, Occupation=1, Symmetry=b1u
CubeName=HBC_MO_alpha_127, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.012, Occupation=1, Symmetry=b1u
CubeName=HBC_MO_alpha_128, OrbitalName=HOMO-8alpha, OrbitalEnergy=-3.845, Occupation=1, Symmetry=au
CubeName=HBC_MO_alpha_129, OrbitalName=HOMO-7alpha, OrbitalEnergy=-3.798, Occupation=1, Symmetry=b1u
CubeName=HBC_MO_alpha_130, OrbitalName=HOMO-6alpha, OrbitalEnergy=-3.788, Occupation=1, Symmetry=b2g
CubeName=HBC_MO_alpha_131, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.786, Occupation=1, Symmetry=b3g
CubeName=HBC_MO_alpha_132, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.640, Occupation=1, Symmetry=b3g
CubeName=HBC_MO_alpha_133, OrbitalName=HOMO-3alpha, OrbitalEnergy=-2.771, Occupation=1, Symmetry=au
CubeName=HBC_MO_alpha_134, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.332, Occupation=1, Symmetry=b2g
CubeName=HBC_MO_alpha_135, OrbitalName=HOMO-1alpha, OrbitalEnergy=-2.306, Occupation=1, Symmetry=b3g
CubeName=HBC_MO_alpha_136, OrbitalName=HOMOalpha, OrbitalEnergy=0.583, Occupation=1, Symmetry=au
CubeName=HBC_MO_alpha_137, OrbitalName=LUMOalpha, OrbitalEnergy=1.305, Occupation=0, Symmetry=b2g
CubeName=HBC_MO_alpha_138, OrbitalName=LUMO+1alpha, OrbitalEnergy=1.346, Occupation=0, Symmetry=b1u
CubeName=HBC_MO_alpha_139, OrbitalName=LUMO+2alpha, OrbitalEnergy=2.317, Occupation=0, Symmetry=b1u
CubeName=HBC_MO_alpha_140, OrbitalName=LUMO+3alpha, OrbitalEnergy=2.420, Occupation=0, Symmetry=au
CubeName=HBC_MO_beta_124, OrbitalName=HOMO-11beta, OrbitalEnergy=-5.249, Occupation=1, Symmetry=b1g
CubeName=HBC_MO_beta_125, OrbitalName=HOMO-10beta, OrbitalEnergy=-4.948, Occupation=1, Symmetry=b1u
CubeName=HBC_MO_beta_126, OrbitalName=HOMO-9beta, OrbitalEnergy=-4.914, Occupation=1, Symmetry=au
CubeName=HBC_MO_beta_127, OrbitalName=HOMO-8beta, OrbitalEnergy=-3.913, Occupation=1, Symmetry=b1u
CubeName=HBC_MO_beta_128, OrbitalName=HOMO-7beta, OrbitalEnergy=-3.742, Occupation=1, Symmetry=b1u
CubeName=HBC_MO_beta_129, OrbitalName=HOMO-6beta, OrbitalEnergy=-3.698, Occupation=1, Symmetry=au
CubeName=HBC_MO_beta_130, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.674, Occupation=1, Symmetry=b3g
CubeName=HBC_MO_beta_131, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.629, Occupation=1, Symmetry=b2g
CubeName=HBC_MO_beta_132, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.572, Occupation=1, Symmetry=b3g
CubeName=HBC_MO_beta_133, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.631, Occupation=1, Symmetry=au
CubeName=HBC_MO_beta_134, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.237, Occupation=1, Symmetry=b3g
CubeName=HBC_MO_beta_135, OrbitalName=HOMObeta, OrbitalEnergy=-2.091, Occupation=1, Symmetry=b2g
CubeName=HBC_MO_beta_136, OrbitalName=LUMObeta, OrbitalEnergy=1.343, Occupation=0, Symmetry=b1u
CubeName=HBC_MO_beta_137, OrbitalName=LUMO+1beta, OrbitalEnergy=1.518, Occupation=0, Symmetry=b2g
CubeName=HBC_MO_beta_138, OrbitalName=LUMO+2beta, OrbitalEnergy=1.521, Occupation=0, Symmetry=au
CubeName=HBC_MO_beta_139, OrbitalName=LUMO+3beta, OrbitalEnergy=2.408, Occupation=0, Symmetry=b1u
moleculeID=176
ShortName=NTCDA, FullName=naphthalenetetracarboxylic-dianhydride, Formula=C14H4O6, Orientation=yx, Charge=-1, MagneticMoment=1, IP=0.75, EA=-0.54, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/NTCDA/charge-1mult2/
CubeName=NTCDA_MO_alpha_58, OrbitalName=HOMO-11alpha, OrbitalEnergy=-6.357, Occupation=1, Symmetry=ag
CubeName=NTCDA_MO_alpha_59, OrbitalName=HOMO-10alpha, OrbitalEnergy=-6.024, Occupation=1, Symmetry=b2g
CubeName=NTCDA_MO_alpha_60, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.601, Occupation=1, Symmetry=b3g
CubeName=NTCDA_MO_alpha_61, OrbitalName=HOMO-8alpha, OrbitalEnergy=-5.466, Occupation=1, Symmetry=b1u
CubeName=NTCDA_MO_alpha_62, OrbitalName=HOMO-7alpha, OrbitalEnergy=-5.076, Occupation=1, Symmetry=b3g
CubeName=NTCDA_MO_alpha_63, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.985, Occupation=1, Symmetry=b2u
CubeName=NTCDA_MO_alpha_64, OrbitalName=HOMO-5alpha, OrbitalEnergy=-4.666, Occupation=1, Symmetry=ag
CubeName=NTCDA_MO_alpha_65, OrbitalName=HOMO-4alpha, OrbitalEnergy=-4.313, Occupation=1, Symmetry=b3u
CubeName=NTCDA_MO_alpha_66, OrbitalName=HOMO-3alpha, OrbitalEnergy=-4.153, Occupation=1, Symmetry=b1g
CubeName=NTCDA_MO_alpha_67, OrbitalName=HOMO-2alpha, OrbitalEnergy=-4.122, Occupation=1, Symmetry=b1u
CubeName=NTCDA_MO_alpha_68, OrbitalName=HOMO-1alpha, OrbitalEnergy=-3.514, Occupation=1, Symmetry=au
CubeName=NTCDA_MO_alpha_69, OrbitalName=HOMOalpha, OrbitalEnergy=-0.752, Occupation=1, Symmetry=b2g
CubeName=NTCDA_MO_alpha_70, OrbitalName=LUMOalpha, OrbitalEnergy=1.566, Occupation=0, Symmetry=b1u
CubeName=NTCDA_MO_alpha_71, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.499, Occupation=0, Symmetry=au
CubeName=NTCDA_MO_alpha_72, OrbitalName=LUMO+2alpha, OrbitalEnergy=2.499, Occupation=0, Symmetry=b3g
CubeName=NTCDA_MO_alpha_73, OrbitalName=LUMO+3alpha, OrbitalEnergy=3.805, Occupation=0, Symmetry=b3g
CubeName=NTCDA_MO_beta_57, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.376, Occupation=1, Symmetry=b1g
CubeName=NTCDA_MO_beta_58, OrbitalName=HOMO-10beta, OrbitalEnergy=-6.330, Occupation=1, Symmetry=ag
CubeName=NTCDA_MO_beta_59, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.722, Occupation=1, Symmetry=b2g
CubeName=NTCDA_MO_beta_60, OrbitalName=HOMO-8beta, OrbitalEnergy=-5.470, Occupation=1, Symmetry=b3g
CubeName=NTCDA_MO_beta_61, OrbitalName=HOMO-7beta, OrbitalEnergy=-5.270, Occupation=1, Symmetry=b1u
CubeName=NTCDA_MO_beta_62, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.932, Occupation=1, Symmetry=b2u
CubeName=NTCDA_MO_beta_63, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.775, Occupation=1, Symmetry=b3g
CubeName=NTCDA_MO_beta_64, OrbitalName=HOMO-4beta, OrbitalEnergy=-4.616, Occupation=1, Symmetry=ag
CubeName=NTCDA_MO_beta_65, OrbitalName=HOMO-3beta, OrbitalEnergy=-4.255, Occupation=1, Symmetry=b3u
CubeName=NTCDA_MO_beta_66, OrbitalName=HOMO-2beta, OrbitalEnergy=-4.097, Occupation=1, Symmetry=b1g
CubeName=NTCDA_MO_beta_67, OrbitalName=HOMO-1beta, OrbitalEnergy=-3.880, Occupation=1, Symmetry=b1u
CubeName=NTCDA_MO_beta_68, OrbitalName=HOMObeta, OrbitalEnergy=-3.088, Occupation=1, Symmetry=au
CubeName=NTCDA_MO_beta_69, OrbitalName=LUMObeta, OrbitalEnergy=0.544, Occupation=0, Symmetry=b2g
CubeName=NTCDA_MO_beta_70, OrbitalName=LUMO+1beta, OrbitalEnergy=1.937, Occupation=0, Symmetry=b1u
CubeName=NTCDA_MO_beta_71, OrbitalName=LUMO+2beta, OrbitalEnergy=2.576, Occupation=0, Symmetry=b3g
CubeName=NTCDA_MO_beta_72, OrbitalName=LUMO+3beta, OrbitalEnergy=2.875, Occupation=0, Symmetry=au
moleculeID=177
ShortName=PTCDA, FullName=perylenetetracarboxylic-dianhydride, Formula=C24H8O6, Orientation=yx, Charge=-1, MagneticMoment=1, IP=1.27, EA=0.24, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/PTCDA/charge-1mult2/
CubeName=PTCDA_MO_alpha_90, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.899, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_alpha_91, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.814, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_alpha_92, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.287, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_alpha_93, OrbitalName=HOMO-8alpha, OrbitalEnergy=-5.245, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_alpha_94, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.711, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_alpha_95, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.685, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_alpha_96, OrbitalName=HOMO-5alpha, OrbitalEnergy=-4.682, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_alpha_97, OrbitalName=HOMO-4alpha, OrbitalEnergy=-4.680, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_alpha_98, OrbitalName=HOMO-3alpha, OrbitalEnergy=-4.656, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_alpha_99, OrbitalName=HOMO-2alpha, OrbitalEnergy=-4.439, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_alpha_100, OrbitalName=HOMO-1alpha, OrbitalEnergy=-3.101, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_alpha_101, OrbitalName=HOMOalpha, OrbitalEnergy=-1.271, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_alpha_102, OrbitalName=LUMOalpha, OrbitalEnergy=1.001, Occupation=0, Symmetry=au
CubeName=PTCDA_MO_alpha_103, OrbitalName=LUMO+1alpha, OrbitalEnergy=1.052, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_alpha_104, OrbitalName=LUMO+2alpha, OrbitalEnergy=1.801, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_alpha_105, OrbitalName=LUMO+3alpha, OrbitalEnergy=2.293, Occupation=0, Symmetry=b3g
CubeName=PTCDA_MO_beta_89, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.137, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_beta_90, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.779, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_91, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.655, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_beta_92, OrbitalName=HOMO-8beta, OrbitalEnergy=-5.252, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_beta_93, OrbitalName=HOMO-7beta, OrbitalEnergy=-5.211, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_beta_94, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.646, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_beta_95, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.641, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_beta_96, OrbitalName=HOMO-4beta, OrbitalEnergy=-4.532, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_97, OrbitalName=HOMO-3beta, OrbitalEnergy=-4.485, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_beta_98, OrbitalName=HOMO-2beta, OrbitalEnergy=-4.434, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_beta_99, OrbitalName=HOMO-1beta, OrbitalEnergy=-4.332, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_100, OrbitalName=HOMObeta, OrbitalEnergy=-2.770, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_beta_101, OrbitalName=LUMObeta, OrbitalEnergy=-0.241, Occupation=0, Symmetry=b2g
CubeName=PTCDA_MO_beta_102, OrbitalName=LUMO+1beta, OrbitalEnergy=1.292, Occupation=0, Symmetry=au
CubeName=PTCDA_MO_beta_103, OrbitalName=LUMO+2beta, OrbitalEnergy=1.302, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_beta_104, OrbitalName=LUMO+3beta, OrbitalEnergy=1.843, Occupation=0, Symmetry=b1u
moleculeID=178
ShortName=DBBA, FullName=diboromo-bianthracene, Formula=Br2C28H16, Orientation=xy, Charge=-1, MagneticMoment=1, IP=-0.36, EA=-0.97, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/DBBA/charge-1mult2/
CubeName=DBBA_MO_alpha_117, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.106, Occupation=1, Symmetry=b3
CubeName=DBBA_MO_alpha_118, OrbitalName=HOMO-10alpha, OrbitalEnergy=-4.935, Occupation=1, Symmetry=b1
CubeName=DBBA_MO_alpha_119, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.935, Occupation=1, Symmetry=b3
CubeName=DBBA_MO_alpha_120, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.454, Occupation=1, Symmetry=b1
CubeName=DBBA_MO_alpha_121, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.453, Occupation=1, Symmetry=b3
CubeName=DBBA_MO_alpha_122, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.088, Occupation=1, Symmetry=a1
CubeName=DBBA_MO_alpha_123, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.839, Occupation=1, Symmetry=b2
CubeName=DBBA_MO_alpha_124, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.627, Occupation=1, Symmetry=a1
CubeName=DBBA_MO_alpha_125, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.510, Occupation=1, Symmetry=b2
CubeName=DBBA_MO_alpha_126, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.341, Occupation=1, Symmetry=b1
CubeName=DBBA_MO_alpha_127, OrbitalName=HOMO-1alpha, OrbitalEnergy=-2.295, Occupation=1, Symmetry=b3
CubeName=DBBA_MO_alpha_128, OrbitalName=HOMOalpha, OrbitalEnergy=0.362, Occupation=1, Symmetry=b1
CubeName=DBBA_MO_alpha_129, OrbitalName=LUMOalpha, OrbitalEnergy=0.966, Occupation=0, Symmetry=b3
CubeName=DBBA_MO_alpha_130, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.497, Occupation=0, Symmetry=a1
CubeName=DBBA_MO_alpha_131, OrbitalName=LUMO+2alpha, OrbitalEnergy=2.735, Occupation=0, Symmetry=b2
CubeName=DBBA_MO_alpha_132, OrbitalName=LUMO+3alpha, OrbitalEnergy=2.927, Occupation=0, Symmetry=b2
CubeName=DBBA_MO_beta_116, OrbitalName=HOMO-11beta, OrbitalEnergy=-4.988, Occupation=1, Symmetry=b3
CubeName=DBBA_MO_beta_117, OrbitalName=HOMO-10beta, OrbitalEnergy=-4.987, Occupation=1, Symmetry=b1
CubeName=DBBA_MO_beta_118, OrbitalName=HOMO-9beta, OrbitalEnergy=-4.929, Occupation=1, Symmetry=b3
CubeName=DBBA_MO_beta_119, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.928, Occupation=1, Symmetry=b1
CubeName=DBBA_MO_beta_120, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.356, Occupation=1, Symmetry=b1
CubeName=DBBA_MO_beta_121, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.356, Occupation=1, Symmetry=b3
CubeName=DBBA_MO_beta_122, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.952, Occupation=1, Symmetry=a1
CubeName=DBBA_MO_beta_123, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.709, Occupation=1, Symmetry=b2
CubeName=DBBA_MO_beta_124, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.543, Occupation=1, Symmetry=a1
CubeName=DBBA_MO_beta_125, OrbitalName=HOMO-2beta, OrbitalEnergy=-3.426, Occupation=1, Symmetry=b2
CubeName=DBBA_MO_beta_126, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.060, Occupation=1, Symmetry=b3
CubeName=DBBA_MO_beta_127, OrbitalName=HOMObeta, OrbitalEnergy=-2.057, Occupation=1, Symmetry=b1
CubeName=DBBA_MO_beta_128, OrbitalName=LUMObeta, OrbitalEnergy=1.395, Occupation=0, Symmetry=b3
CubeName=DBBA_MO_beta_129, OrbitalName=LUMO+1beta, OrbitalEnergy=1.399, Occupation=0, Symmetry=b1
CubeName=DBBA_MO_beta_130, OrbitalName=LUMO+2beta, OrbitalEnergy=2.509, Occupation=0, Symmetry=a1
CubeName=DBBA_MO_beta_131, OrbitalName=LUMO+3beta, OrbitalEnergy=2.749, Occupation=0, Symmetry=b2
moleculeID=179
ShortName=quinacridone, FullName=quinacridone, Formula=C20H12N2O2, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-0.61, EA=-1.85, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/quinacridone/charge-1mult2/
CubeName=quinacridone_MO_alpha_71, OrbitalName=HOMO-11alpha, OrbitalEnergy=-6.254, Occupation=1, Symmetry=bg
CubeName=quinacridone_MO_alpha_72, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.906, Occupation=1, Symmetry=ag
CubeName=quinacridone_MO_alpha_73, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.099, Occupation=1, Symmetry=au
CubeName=quinacridone_MO_alpha_74, OrbitalName=HOMO-8alpha, OrbitalEnergy=-3.925, Occupation=1, Symmetry=bg
CubeName=quinacridone_MO_alpha_75, OrbitalName=HOMO-7alpha, OrbitalEnergy=-3.777, Occupation=1, Symmetry=au
CubeName=quinacridone_MO_alpha_76, OrbitalName=HOMO-6alpha, OrbitalEnergy=-3.661, Occupation=1, Symmetry=bg
CubeName=quinacridone_MO_alpha_77, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.302, Occupation=1, Symmetry=bg
CubeName=quinacridone_MO_alpha_78, OrbitalName=HOMO-4alpha, OrbitalEnergy=-2.824, Occupation=1, Symmetry=au
CubeName=quinacridone_MO_alpha_79, OrbitalName=HOMO-3alpha, OrbitalEnergy=-2.724, Occupation=1, Symmetry=ag
CubeName=quinacridone_MO_alpha_80, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.645, Occupation=1, Symmetry=bu
CubeName=quinacridone_MO_alpha_81, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.776, Occupation=1, Symmetry=bg
CubeName=quinacridone_MO_alpha_82, OrbitalName=HOMOalpha, OrbitalEnergy=0.608, Occupation=1, Symmetry=au
CubeName=quinacridone_MO_alpha_83, OrbitalName=LUMOalpha, OrbitalEnergy=2.134, Occupation=0, Symmetry=bg
CubeName=quinacridone_MO_alpha_84, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.854, Occupation=0, Symmetry=au
CubeName=quinacridone_MO_alpha_85, OrbitalName=LUMO+2alpha, OrbitalEnergy=3.195, Occupation=0, Symmetry=au
CubeName=quinacridone_MO_alpha_86, OrbitalName=LUMO+3alpha, OrbitalEnergy=3.422, Occupation=0, Symmetry=bg
CubeName=quinacridone_MO_beta_70, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.205, Occupation=1, Symmetry=au
CubeName=quinacridone_MO_beta_71, OrbitalName=HOMO-10beta, OrbitalEnergy=-6.069, Occupation=1, Symmetry=bg
CubeName=quinacridone_MO_beta_72, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.859, Occupation=1, Symmetry=ag
CubeName=quinacridone_MO_beta_73, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.925, Occupation=1, Symmetry=au
CubeName=quinacridone_MO_beta_74, OrbitalName=HOMO-7beta, OrbitalEnergy=-3.807, Occupation=1, Symmetry=bg
CubeName=quinacridone_MO_beta_75, OrbitalName=HOMO-6beta, OrbitalEnergy=-3.601, Occupation=1, Symmetry=au
CubeName=quinacridone_MO_beta_76, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.524, Occupation=1, Symmetry=bg
CubeName=quinacridone_MO_beta_77, OrbitalName=HOMO-4beta, OrbitalEnergy=-2.918, Occupation=1, Symmetry=bg
CubeName=quinacridone_MO_beta_78, OrbitalName=HOMO-3beta, OrbitalEnergy=-2.668, Occupation=1, Symmetry=au
CubeName=quinacridone_MO_beta_79, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.633, Occupation=1, Symmetry=ag
CubeName=quinacridone_MO_beta_80, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.552, Occupation=1, Symmetry=bu
CubeName=quinacridone_MO_beta_81, OrbitalName=HOMObeta, OrbitalEnergy=-1.560, Occupation=1, Symmetry=bg
CubeName=quinacridone_MO_beta_82, OrbitalName=LUMObeta, OrbitalEnergy=1.853, Occupation=0, Symmetry=au
CubeName=quinacridone_MO_beta_83, OrbitalName=LUMO+1beta, OrbitalEnergy=2.558, Occupation=0, Symmetry=bg
CubeName=quinacridone_MO_beta_84, OrbitalName=LUMO+2beta, OrbitalEnergy=2.889, Occupation=0, Symmetry=au
CubeName=quinacridone_MO_beta_85, OrbitalName=LUMO+3beta, OrbitalEnergy=3.489, Occupation=0, Symmetry=bg
moleculeID=180
ShortName=DHTAP, FullName=dihydro-tetraaza-pentacene, Formula=C18H12N4, Orientation=zy, Charge=-1, MagneticMoment=1, IP=-0.98, EA=-2.39, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/DHTAP/charge-1mult2/
CubeName=DHTAP_MO_alpha_64, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.586, Occupation=1, Symmetry=b2
CubeName=DHTAP_MO_alpha_65, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.551, Occupation=1, Symmetry=b1
CubeName=DHTAP_MO_alpha_66, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.996, Occupation=1, Symmetry=a2
CubeName=DHTAP_MO_alpha_67, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.608, Occupation=1, Symmetry=b1
CubeName=DHTAP_MO_alpha_68, OrbitalName=HOMO-7alpha, OrbitalEnergy=-3.947, Occupation=1, Symmetry=a2
CubeName=DHTAP_MO_alpha_69, OrbitalName=HOMO-6alpha, OrbitalEnergy=-3.535, Occupation=1, Symmetry=b2
CubeName=DHTAP_MO_alpha_70, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.078, Occupation=1, Symmetry=b1
CubeName=DHTAP_MO_alpha_71, OrbitalName=HOMO-4alpha, OrbitalEnergy=-2.839, Occupation=1, Symmetry=a2
CubeName=DHTAP_MO_alpha_72, OrbitalName=HOMO-3alpha, OrbitalEnergy=-1.993, Occupation=1, Symmetry=a1
CubeName=DHTAP_MO_alpha_73, OrbitalName=HOMO-2alpha, OrbitalEnergy=-1.795, Occupation=1, Symmetry=a2
CubeName=DHTAP_MO_alpha_74, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.384, Occupation=1, Symmetry=b1
CubeName=DHTAP_MO_alpha_75, OrbitalName=HOMOalpha, OrbitalEnergy=0.981, Occupation=1, Symmetry=b1
CubeName=DHTAP_MO_alpha_76, OrbitalName=LUMOalpha, OrbitalEnergy=2.872, Occupation=0, Symmetry=a2
CubeName=DHTAP_MO_alpha_77, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.877, Occupation=0, Symmetry=b1
CubeName=DHTAP_MO_alpha_78, OrbitalName=LUMO+2alpha, OrbitalEnergy=4.060, Occupation=0, Symmetry=b1
CubeName=DHTAP_MO_alpha_79, OrbitalName=LUMO+3alpha, OrbitalEnergy=4.087, Occupation=0, Symmetry=a2
CubeName=DHTAP_MO_beta_63, OrbitalName=HOMO-11beta, OrbitalEnergy=-5.611, Occupation=1, Symmetry=a1
CubeName=DHTAP_MO_beta_64, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.539, Occupation=1, Symmetry=b2
CubeName=DHTAP_MO_beta_65, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.395, Occupation=1, Symmetry=b1
CubeName=DHTAP_MO_beta_66, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.528, Occupation=1, Symmetry=a2
CubeName=DHTAP_MO_beta_67, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.396, Occupation=1, Symmetry=b1
CubeName=DHTAP_MO_beta_68, OrbitalName=HOMO-6beta, OrbitalEnergy=-3.827, Occupation=1, Symmetry=a2
CubeName=DHTAP_MO_beta_69, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.365, Occupation=1, Symmetry=b2
CubeName=DHTAP_MO_beta_70, OrbitalName=HOMO-4beta, OrbitalEnergy=-2.907, Occupation=1, Symmetry=b1
CubeName=DHTAP_MO_beta_71, OrbitalName=HOMO-3beta, OrbitalEnergy=-2.641, Occupation=1, Symmetry=a2
CubeName=DHTAP_MO_beta_72, OrbitalName=HOMO-2beta, OrbitalEnergy=-1.853, Occupation=1, Symmetry=a1
CubeName=DHTAP_MO_beta_73, OrbitalName=HOMO-1beta, OrbitalEnergy=-1.369, Occupation=1, Symmetry=a2
CubeName=DHTAP_MO_beta_74, OrbitalName=HOMObeta, OrbitalEnergy=-1.176, Occupation=1, Symmetry=b1
CubeName=DHTAP_MO_beta_75, OrbitalName=LUMObeta, OrbitalEnergy=2.393, Occupation=0, Symmetry=b1
CubeName=DHTAP_MO_beta_76, OrbitalName=LUMO+1beta, OrbitalEnergy=2.915, Occupation=0, Symmetry=a2
CubeName=DHTAP_MO_beta_77, OrbitalName=LUMO+2beta, OrbitalEnergy=3.015, Occupation=0, Symmetry=b1
CubeName=DHTAP_MO_beta_78, OrbitalName=LUMO+3beta, OrbitalEnergy=4.138, Occupation=0, Symmetry=a2
moleculeID=181
ShortName=DHTA6b, FullName=dihydro-tetraaza-hexacene, Formula=C22H14N4, Orientation=zy, Charge=-1, MagneticMoment=1, IP=-0.60, EA=-1.76, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/DHTA6b/charge-1mult2/
CubeName=DHTA6b_MO_alpha_77, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.614, Occupation=1, Symmetry=b1
CubeName=DHTA6b_MO_alpha_78, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.381, Occupation=1, Symmetry=a2
CubeName=DHTA6b_MO_alpha_79, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.910, Occupation=1, Symmetry=a2
CubeName=DHTA6b_MO_alpha_80, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.576, Occupation=1, Symmetry=b1
CubeName=DHTA6b_MO_alpha_81, OrbitalName=HOMO-7alpha, OrbitalEnergy=-3.937, Occupation=1, Symmetry=b2
CubeName=DHTA6b_MO_alpha_82, OrbitalName=HOMO-6alpha, OrbitalEnergy=-3.495, Occupation=1, Symmetry=a2
CubeName=DHTA6b_MO_alpha_83, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.390, Occupation=1, Symmetry=b1
CubeName=DHTA6b_MO_alpha_84, OrbitalName=HOMO-4alpha, OrbitalEnergy=-2.913, Occupation=1, Symmetry=a2
CubeName=DHTA6b_MO_alpha_85, OrbitalName=HOMO-3alpha, OrbitalEnergy=-2.388, Occupation=1, Symmetry=a1
CubeName=DHTA6b_MO_alpha_86, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.054, Occupation=1, Symmetry=a2
CubeName=DHTA6b_MO_alpha_87, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.753, Occupation=1, Symmetry=b1
CubeName=DHTA6b_MO_alpha_88, OrbitalName=HOMOalpha, OrbitalEnergy=0.602, Occupation=1, Symmetry=b1
CubeName=DHTA6b_MO_alpha_89, OrbitalName=LUMOalpha, OrbitalEnergy=1.876, Occupation=0, Symmetry=b1
CubeName=DHTA6b_MO_alpha_90, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.536, Occupation=0, Symmetry=a2
CubeName=DHTA6b_MO_alpha_91, OrbitalName=LUMO+2alpha, OrbitalEnergy=3.556, Occupation=0, Symmetry=b1
CubeName=DHTA6b_MO_alpha_92, OrbitalName=LUMO+3alpha, OrbitalEnergy=3.598, Occupation=0, Symmetry=a2
CubeName=DHTA6b_MO_beta_76, OrbitalName=HOMO-11beta, OrbitalEnergy=-5.913, Occupation=1, Symmetry=b2
CubeName=DHTA6b_MO_beta_77, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.444, Occupation=1, Symmetry=b1
CubeName=DHTA6b_MO_beta_78, OrbitalName=HOMO-9beta, OrbitalEnergy=-4.988, Occupation=1, Symmetry=a2
CubeName=DHTA6b_MO_beta_79, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.751, Occupation=1, Symmetry=a2
CubeName=DHTA6b_MO_beta_80, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.428, Occupation=1, Symmetry=b1
CubeName=DHTA6b_MO_beta_81, OrbitalName=HOMO-6beta, OrbitalEnergy=-3.782, Occupation=1, Symmetry=b2
CubeName=DHTA6b_MO_beta_82, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.324, Occupation=1, Symmetry=a2
CubeName=DHTA6b_MO_beta_83, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.245, Occupation=1, Symmetry=b1
CubeName=DHTA6b_MO_beta_84, OrbitalName=HOMO-3beta, OrbitalEnergy=-2.724, Occupation=1, Symmetry=a2
CubeName=DHTA6b_MO_beta_85, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.260, Occupation=1, Symmetry=a1
CubeName=DHTA6b_MO_beta_86, OrbitalName=HOMO-1beta, OrbitalEnergy=-1.678, Occupation=1, Symmetry=a2
CubeName=DHTA6b_MO_beta_87, OrbitalName=HOMObeta, OrbitalEnergy=-1.608, Occupation=1, Symmetry=b1
CubeName=DHTA6b_MO_beta_88, OrbitalName=LUMObeta, OrbitalEnergy=1.755, Occupation=0, Symmetry=b1
CubeName=DHTA6b_MO_beta_89, OrbitalName=LUMO+1beta, OrbitalEnergy=2.266, Occupation=0, Symmetry=b1
CubeName=DHTA6b_MO_beta_90, OrbitalName=LUMO+2beta, OrbitalEnergy=2.560, Occupation=0, Symmetry=a2
CubeName=DHTA6b_MO_beta_91, OrbitalName=LUMO+3beta, OrbitalEnergy=3.640, Occupation=0, Symmetry=a2
moleculeID=182
ShortName=DHTA6, FullName=dihydro-tetraaza-hexacene, Formula=C22H14N4, Orientation=zy, Charge=-1, MagneticMoment=1, IP=-0.42, EA=-1.69, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/DHTA6/charge-1mult2/
CubeName=DHTA6_MO_alpha_77, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.430, Occupation=1, Symmetry=b1
CubeName=DHTA6_MO_alpha_78, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.368, Occupation=1, Symmetry=a2
CubeName=DHTA6_MO_alpha_79, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.567, Occupation=1, Symmetry=b1
CubeName=DHTA6_MO_alpha_80, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.293, Occupation=1, Symmetry=a2
CubeName=DHTA6_MO_alpha_81, OrbitalName=HOMO-7alpha, OrbitalEnergy=-3.958, Occupation=1, Symmetry=a2
CubeName=DHTA6_MO_alpha_82, OrbitalName=HOMO-6alpha, OrbitalEnergy=-3.919, Occupation=1, Symmetry=b2
CubeName=DHTA6_MO_alpha_83, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.236, Occupation=1, Symmetry=b1
CubeName=DHTA6_MO_alpha_84, OrbitalName=HOMO-4alpha, OrbitalEnergy=-2.744, Occupation=1, Symmetry=a2
CubeName=DHTA6_MO_alpha_85, OrbitalName=HOMO-3alpha, OrbitalEnergy=-2.351, Occupation=1, Symmetry=a1
CubeName=DHTA6_MO_alpha_86, OrbitalName=HOMO-2alpha, OrbitalEnergy=-1.756, Occupation=1, Symmetry=b1
CubeName=DHTA6_MO_alpha_87, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.647, Occupation=1, Symmetry=a2
CubeName=DHTA6_MO_alpha_88, OrbitalName=HOMOalpha, OrbitalEnergy=0.423, Occupation=1, Symmetry=b1
CubeName=DHTA6_MO_alpha_89, OrbitalName=LUMOalpha, OrbitalEnergy=2.553, Occupation=0, Symmetry=b1
CubeName=DHTA6_MO_alpha_90, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.569, Occupation=0, Symmetry=a2
CubeName=DHTA6_MO_alpha_91, OrbitalName=LUMO+2alpha, OrbitalEnergy=2.970, Occupation=0, Symmetry=b1
CubeName=DHTA6_MO_alpha_92, OrbitalName=LUMO+3alpha, OrbitalEnergy=3.581, Occupation=0, Symmetry=a2
CubeName=DHTA6_MO_beta_76, OrbitalName=HOMO-11beta, OrbitalEnergy=-5.439, Occupation=1, Symmetry=a1
CubeName=DHTA6_MO_beta_77, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.315, Occupation=1, Symmetry=b1
CubeName=DHTA6_MO_beta_78, OrbitalName=HOMO-9beta, OrbitalEnergy=-4.984, Occupation=1, Symmetry=a2
CubeName=DHTA6_MO_beta_79, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.375, Occupation=1, Symmetry=b1
CubeName=DHTA6_MO_beta_80, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.195, Occupation=1, Symmetry=a2
CubeName=DHTA6_MO_beta_81, OrbitalName=HOMO-6beta, OrbitalEnergy=-3.783, Occupation=1, Symmetry=b2
CubeName=DHTA6_MO_beta_82, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.768, Occupation=1, Symmetry=a2
CubeName=DHTA6_MO_beta_83, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.111, Occupation=1, Symmetry=b1
CubeName=DHTA6_MO_beta_84, OrbitalName=HOMO-3beta, OrbitalEnergy=-2.567, Occupation=1, Symmetry=a2
CubeName=DHTA6_MO_beta_85, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.238, Occupation=1, Symmetry=a1
CubeName=DHTA6_MO_beta_86, OrbitalName=HOMO-1beta, OrbitalEnergy=-1.567, Occupation=1, Symmetry=b1
CubeName=DHTA6_MO_beta_87, OrbitalName=HOMObeta, OrbitalEnergy=-1.243, Occupation=1, Symmetry=a2
CubeName=DHTA6_MO_beta_88, OrbitalName=LUMObeta, OrbitalEnergy=1.693, Occupation=0, Symmetry=b1
CubeName=DHTA6_MO_beta_89, OrbitalName=LUMO+1beta, OrbitalEnergy=2.612, Occupation=0, Symmetry=a2
CubeName=DHTA6_MO_beta_90, OrbitalName=LUMO+2beta, OrbitalEnergy=2.646, Occupation=0, Symmetry=b1
CubeName=DHTA6_MO_beta_91, OrbitalName=LUMO+3beta, OrbitalEnergy=3.302, Occupation=0, Symmetry=b1
moleculeID=183
ShortName=DHTA7, FullName=dihydro-tetraaza-heptacene, Formula=C26H16N4, Orientation=zy, Charge=-1, MagneticMoment=1, IP=-0.14, EA=-1.28, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/DHTA7/charge-1mult2/
CubeName=DHTA7_MO_alpha_90, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.361, Occupation=1, Symmetry=b1
CubeName=DHTA7_MO_alpha_91, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.210, Occupation=1, Symmetry=a2
CubeName=DHTA7_MO_alpha_92, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.629, Occupation=1, Symmetry=b1
CubeName=DHTA7_MO_alpha_93, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.277, Occupation=1, Symmetry=a2
CubeName=DHTA7_MO_alpha_94, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.181, Occupation=1, Symmetry=b2
CubeName=DHTA7_MO_alpha_95, OrbitalName=HOMO-6alpha, OrbitalEnergy=-3.591, Occupation=1, Symmetry=a2
CubeName=DHTA7_MO_alpha_96, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.478, Occupation=1, Symmetry=b1
CubeName=DHTA7_MO_alpha_97, OrbitalName=HOMO-4alpha, OrbitalEnergy=-2.811, Occupation=1, Symmetry=a2
CubeName=DHTA7_MO_alpha_98, OrbitalName=HOMO-3alpha, OrbitalEnergy=-2.611, Occupation=1, Symmetry=a1
CubeName=DHTA7_MO_alpha_99, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.066, Occupation=1, Symmetry=b1
CubeName=DHTA7_MO_alpha_100, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.861, Occupation=1, Symmetry=a2
CubeName=DHTA7_MO_alpha_101, OrbitalName=HOMOalpha, OrbitalEnergy=0.138, Occupation=1, Symmetry=b1
CubeName=DHTA7_MO_alpha_102, OrbitalName=LUMOalpha, OrbitalEnergy=1.566, Occupation=0, Symmetry=b1
CubeName=DHTA7_MO_alpha_103, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.245, Occupation=0, Symmetry=a2
CubeName=DHTA7_MO_alpha_104, OrbitalName=LUMO+2alpha, OrbitalEnergy=2.714, Occupation=0, Symmetry=b1
CubeName=DHTA7_MO_alpha_105, OrbitalName=LUMO+3alpha, OrbitalEnergy=3.230, Occupation=0, Symmetry=a2
CubeName=DHTA7_MO_beta_89, OrbitalName=HOMO-11beta, OrbitalEnergy=-5.311, Occupation=1, Symmetry=a2
CubeName=DHTA7_MO_beta_90, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.250, Occupation=1, Symmetry=b1
CubeName=DHTA7_MO_beta_91, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.080, Occupation=1, Symmetry=a2
CubeName=DHTA7_MO_beta_92, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.481, Occupation=1, Symmetry=b1
CubeName=DHTA7_MO_beta_93, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.105, Occupation=1, Symmetry=a2
CubeName=DHTA7_MO_beta_94, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.046, Occupation=1, Symmetry=b2
CubeName=DHTA7_MO_beta_95, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.446, Occupation=1, Symmetry=a2
CubeName=DHTA7_MO_beta_96, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.364, Occupation=1, Symmetry=b1
CubeName=DHTA7_MO_beta_97, OrbitalName=HOMO-3beta, OrbitalEnergy=-2.651, Occupation=1, Symmetry=a2
CubeName=DHTA7_MO_beta_98, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.500, Occupation=1, Symmetry=a1
CubeName=DHTA7_MO_beta_99, OrbitalName=HOMO-1beta, OrbitalEnergy=-1.925, Occupation=1, Symmetry=b1
CubeName=DHTA7_MO_beta_100, OrbitalName=HOMObeta, OrbitalEnergy=-1.475, Occupation=1, Symmetry=a2
CubeName=DHTA7_MO_beta_101, OrbitalName=LUMObeta, OrbitalEnergy=1.279, Occupation=0, Symmetry=b1
CubeName=DHTA7_MO_beta_102, OrbitalName=LUMO+1beta, OrbitalEnergy=1.787, Occupation=0, Symmetry=b1
CubeName=DHTA7_MO_beta_103, OrbitalName=LUMO+2beta, OrbitalEnergy=2.268, Occupation=0, Symmetry=a2
CubeName=DHTA7_MO_beta_104, OrbitalName=LUMO+3beta, OrbitalEnergy=3.032, Occupation=0, Symmetry=b1
moleculeID=184
ShortName=H2Pc, FullName=H2-phthalocyanine, Formula=C32H18N8, Orientation=xy, Charge=-1, MagneticMoment=1, IP=0.52, EA=-0.22, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/H2Pc/charge-1mult2/
CubeName=H2Pc_MO_alpha_123, OrbitalName=HOMO-11alpha, OrbitalEnergy=-4.285, Occupation=1, Symmetry=b3u
CubeName=H2Pc_MO_alpha_124, OrbitalName=HOMO-10alpha, OrbitalEnergy=-4.274, Occupation=1, Symmetry=au
CubeName=H2Pc_MO_alpha_125, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.251, Occupation=1, Symmetry=b3g
CubeName=H2Pc_MO_alpha_126, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.215, Occupation=1, Symmetry=b2g
CubeName=H2Pc_MO_alpha_127, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.146, Occupation=1, Symmetry=b1u
CubeName=H2Pc_MO_alpha_128, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.103, Occupation=1, Symmetry=b3g
CubeName=H2Pc_MO_alpha_129, OrbitalName=HOMO-5alpha, OrbitalEnergy=-4.029, Occupation=1, Symmetry=b1u
CubeName=H2Pc_MO_alpha_130, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.935, Occupation=1, Symmetry=b1g
CubeName=H2Pc_MO_alpha_131, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.830, Occupation=1, Symmetry=b2g
CubeName=H2Pc_MO_alpha_132, OrbitalName=HOMO-2alpha, OrbitalEnergy=-3.624, Occupation=1, Symmetry=b1u
CubeName=H2Pc_MO_alpha_133, OrbitalName=HOMO-1alpha, OrbitalEnergy=-2.120, Occupation=1, Symmetry=au
CubeName=H2Pc_MO_alpha_134, OrbitalName=HOMOalpha, OrbitalEnergy=-0.520, Occupation=1, Symmetry=b2g
CubeName=H2Pc_MO_alpha_135, OrbitalName=LUMOalpha, OrbitalEnergy=0.224, Occupation=0, Symmetry=b3g
CubeName=H2Pc_MO_alpha_136, OrbitalName=LUMO+1alpha, OrbitalEnergy=1.676, Occupation=0, Symmetry=au
CubeName=H2Pc_MO_alpha_137, OrbitalName=LUMO+2alpha, OrbitalEnergy=1.952, Occupation=0, Symmetry=b1u
CubeName=H2Pc_MO_alpha_138, OrbitalName=LUMO+3alpha, OrbitalEnergy=2.189, Occupation=0, Symmetry=b2g
CubeName=H2Pc_MO_beta_122, OrbitalName=HOMO-11beta, OrbitalEnergy=-4.354, Occupation=1, Symmetry=b2u
CubeName=H2Pc_MO_beta_123, OrbitalName=HOMO-10beta, OrbitalEnergy=-4.230, Occupation=1, Symmetry=b3u
CubeName=H2Pc_MO_beta_124, OrbitalName=HOMO-9beta, OrbitalEnergy=-4.215, Occupation=1, Symmetry=au
CubeName=H2Pc_MO_beta_125, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.212, Occupation=1, Symmetry=b3g
CubeName=H2Pc_MO_beta_126, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.132, Occupation=1, Symmetry=b2g
CubeName=H2Pc_MO_beta_127, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.055, Occupation=1, Symmetry=b1u
CubeName=H2Pc_MO_beta_128, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.007, Occupation=1, Symmetry=b3g
CubeName=H2Pc_MO_beta_129, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.960, Occupation=1, Symmetry=b1u
CubeName=H2Pc_MO_beta_130, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.884, Occupation=1, Symmetry=b1g
CubeName=H2Pc_MO_beta_131, OrbitalName=HOMO-2beta, OrbitalEnergy=-3.670, Occupation=1, Symmetry=b2g
CubeName=H2Pc_MO_beta_132, OrbitalName=HOMO-1beta, OrbitalEnergy=-3.288, Occupation=1, Symmetry=b1u
CubeName=H2Pc_MO_beta_133, OrbitalName=HOMObeta, OrbitalEnergy=-1.852, Occupation=1, Symmetry=au
CubeName=H2Pc_MO_beta_134, OrbitalName=LUMObeta, OrbitalEnergy=0.217, Occupation=0, Symmetry=b3g
CubeName=H2Pc_MO_beta_135, OrbitalName=LUMO+1beta, OrbitalEnergy=0.585, Occupation=0, Symmetry=b2g
CubeName=H2Pc_MO_beta_136, OrbitalName=LUMO+2beta, OrbitalEnergy=1.936, Occupation=0, Symmetry=au
CubeName=H2Pc_MO_beta_137, OrbitalName=LUMO+3beta, OrbitalEnergy=2.062, Occupation=0, Symmetry=b1u
moleculeID=185
ShortName=FePc, FullName=Fe-phthalocyanine, Formula=FeC32H16N8, Orientation=xy, Charge=-1, MagneticMoment=3, IP=0.05, EA=0.05, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/FePc/charge-1mult4/
CubeName=FePc_MO_alpha_136, OrbitalName=HOMO-11alpha, OrbitalEnergy=-4.278, Occupation=1, Symmetry=b1u
CubeName=FePc_MO_alpha_137, OrbitalName=HOMO-10alpha, OrbitalEnergy=-4.224, Occupation=1, Symmetry=eg
CubeName=FePc_MO_alpha_138, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.224, Occupation=1, Symmetry=eg
CubeName=FePc_MO_alpha_139, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.185, Occupation=1, Symmetry=a2u
CubeName=FePc_MO_alpha_140, OrbitalName=HOMO-7alpha, OrbitalEnergy=-3.905, Occupation=1, Symmetry=b2u
CubeName=FePc_MO_alpha_141, OrbitalName=HOMO-6alpha, OrbitalEnergy=-3.835, Occupation=1, Symmetry=a2u
CubeName=FePc_MO_alpha_142, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.437, Occupation=1, Symmetry=b2g
CubeName=FePc_MO_alpha_143, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.398, Occupation=1, Symmetry=eg
CubeName=FePc_MO_alpha_144, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.398, Occupation=1, Symmetry=eg
CubeName=FePc_MO_alpha_145, OrbitalName=HOMO-2alpha, OrbitalEnergy=-3.159, Occupation=1, Symmetry=a1g
CubeName=FePc_MO_alpha_146, OrbitalName=HOMO-1alpha, OrbitalEnergy=-2.127, Occupation=1, Symmetry=a1u
CubeName=FePc_MO_alpha_147, OrbitalName=HOMOalpha, OrbitalEnergy=-0.045, Occupation=1, Symmetry=eg
CubeName=FePc_MO_alpha_148, OrbitalName=LUMOalpha, OrbitalEnergy=-0.045, Occupation=0, Symmetry=eg
CubeName=FePc_MO_alpha_149, OrbitalName=LUMO+1alpha, OrbitalEnergy=1.693, Occupation=0, Symmetry=b1u
CubeName=FePc_MO_alpha_150, OrbitalName=LUMO+2alpha, OrbitalEnergy=1.899, Occupation=0, Symmetry=b2u
CubeName=FePc_MO_alpha_151, OrbitalName=LUMO+3alpha, OrbitalEnergy=2.105, Occupation=0, Symmetry=a2u
CubeName=FePc_MO_beta_133, OrbitalName=HOMO-11beta, OrbitalEnergy=-4.215, Occupation=1, Symmetry=b1u
CubeName=FePc_MO_beta_134, OrbitalName=HOMO-10beta, OrbitalEnergy=-4.145, Occupation=1, Symmetry=b2g
CubeName=FePc_MO_beta_135, OrbitalName=HOMO-9beta, OrbitalEnergy=-4.143, Occupation=1, Symmetry=eg
CubeName=FePc_MO_beta_136, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.143, Occupation=1, Symmetry=eg
CubeName=FePc_MO_beta_137, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.101, Occupation=1, Symmetry=a2u
CubeName=FePc_MO_beta_138, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.003, Occupation=1, Symmetry=eg
CubeName=FePc_MO_beta_139, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.003, Occupation=1, Symmetry=eg
CubeName=FePc_MO_beta_140, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.825, Occupation=1, Symmetry=b2u
CubeName=FePc_MO_beta_141, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.626, Occupation=1, Symmetry=a2u
CubeName=FePc_MO_beta_142, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.484, Occupation=1, Symmetry=b2g
CubeName=FePc_MO_beta_143, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.197, Occupation=1, Symmetry=a1g
CubeName=FePc_MO_beta_144, OrbitalName=HOMObeta, OrbitalEnergy=-1.759, Occupation=1, Symmetry=a1u
CubeName=FePc_MO_beta_145, OrbitalName=LUMObeta, OrbitalEnergy=0.246, Occupation=0, Symmetry=eg
CubeName=FePc_MO_beta_146, OrbitalName=LUMO+1beta, OrbitalEnergy=0.246, Occupation=0, Symmetry=eg
CubeName=FePc_MO_beta_147, OrbitalName=LUMO+2beta, OrbitalEnergy=1.962, Occupation=0, Symmetry=b1u
CubeName=FePc_MO_beta_148, OrbitalName=LUMO+3beta, OrbitalEnergy=2.004, Occupation=0, Symmetry=b2u
moleculeID=186
ShortName=CoPc, FullName=Co-phthalocyanine, Formula=CoC32H16N8, Orientation=xy, Charge=-1, MagneticMoment=2, IP=0.01, EA=0.01, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/CoPc/charge-1mult3/
CubeName=CoPc_MO_alpha_136, OrbitalName=HOMO-11alpha, OrbitalEnergy=-4.421, Occupation=1, Symmetry=eu
CubeName=CoPc_MO_alpha_137, OrbitalName=HOMO-10alpha, OrbitalEnergy=-4.245, Occupation=1, Symmetry=a2u
CubeName=CoPc_MO_alpha_138, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.226, Occupation=1, Symmetry=b1u
CubeName=CoPc_MO_alpha_139, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.176, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_140, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.176, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_141, OrbitalName=HOMO-6alpha, OrbitalEnergy=-3.912, Occupation=1, Symmetry=b2u
CubeName=CoPc_MO_alpha_142, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.885, Occupation=1, Symmetry=a2u
CubeName=CoPc_MO_alpha_143, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.682, Occupation=1, Symmetry=b2g
CubeName=CoPc_MO_alpha_144, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.269, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_145, OrbitalName=HOMO-2alpha, OrbitalEnergy=-3.269, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_146, OrbitalName=HOMO-1alpha, OrbitalEnergy=-2.051, Occupation=1, Symmetry=a1u
CubeName=CoPc_MO_alpha_147, OrbitalName=HOMOalpha, OrbitalEnergy=-0.012, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_alpha_148, OrbitalName=LUMOalpha, OrbitalEnergy=-0.012, Occupation=0, Symmetry=eg
CubeName=CoPc_MO_alpha_149, OrbitalName=LUMO+1alpha, OrbitalEnergy=1.755, Occupation=0, Symmetry=b1u
CubeName=CoPc_MO_alpha_150, OrbitalName=LUMO+2alpha, OrbitalEnergy=1.905, Occupation=0, Symmetry=b2u
CubeName=CoPc_MO_alpha_151, OrbitalName=LUMO+3alpha, OrbitalEnergy=2.118, Occupation=0, Symmetry=a2u
CubeName=CoPc_MO_beta_134, OrbitalName=HOMO-11beta, OrbitalEnergy=-4.384, Occupation=1, Symmetry=eu
CubeName=CoPc_MO_beta_135, OrbitalName=HOMO-10beta, OrbitalEnergy=-4.384, Occupation=1, Symmetry=eu
CubeName=CoPc_MO_beta_136, OrbitalName=HOMO-9beta, OrbitalEnergy=-4.180, Occupation=1, Symmetry=b1u
CubeName=CoPc_MO_beta_137, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.129, Occupation=1, Symmetry=a2u
CubeName=CoPc_MO_beta_138, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.111, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_beta_139, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.111, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_beta_140, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.827, Occupation=1, Symmetry=b2u
CubeName=CoPc_MO_beta_141, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.646, Occupation=1, Symmetry=a2u
CubeName=CoPc_MO_beta_142, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.334, Occupation=1, Symmetry=b2g
CubeName=CoPc_MO_beta_143, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.791, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_beta_144, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.791, Occupation=1, Symmetry=eg
CubeName=CoPc_MO_beta_145, OrbitalName=HOMObeta, OrbitalEnergy=-1.793, Occupation=1, Symmetry=a1u
CubeName=CoPc_MO_beta_146, OrbitalName=LUMObeta, OrbitalEnergy=0.550, Occupation=0, Symmetry=eg
CubeName=CoPc_MO_beta_147, OrbitalName=LUMO+1beta, OrbitalEnergy=0.550, Occupation=0, Symmetry=eg
CubeName=CoPc_MO_beta_148, OrbitalName=LUMO+2beta, OrbitalEnergy=1.198, Occupation=0, Symmetry=a1g
CubeName=CoPc_MO_beta_149, OrbitalName=LUMO+3beta, OrbitalEnergy=1.998, Occupation=0, Symmetry=b2u
moleculeID=187
ShortName=NiPc, FullName=Ni-phthalocyanine, Formula=NiC32H16N8, Orientation=xy, Charge=-1, MagneticMoment=1, IP=0.04, EA=0.04, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/NiPc/charge-1mult2/
CubeName=NiPc_MO_alpha_136, OrbitalName=HOMO-11alpha, OrbitalEnergy=-4.277, Occupation=1, Symmetry=a2u
CubeName=NiPc_MO_alpha_137, OrbitalName=HOMO-10alpha, OrbitalEnergy=-4.251, Occupation=1, Symmetry=b1u
CubeName=NiPc_MO_alpha_138, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.201, Occupation=1, Symmetry=eg
CubeName=NiPc_MO_alpha_139, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.201, Occupation=1, Symmetry=eg
CubeName=NiPc_MO_alpha_140, OrbitalName=HOMO-7alpha, OrbitalEnergy=-3.940, Occupation=1, Symmetry=b2u
CubeName=NiPc_MO_alpha_141, OrbitalName=HOMO-6alpha, OrbitalEnergy=-3.910, Occupation=1, Symmetry=a2u
CubeName=NiPc_MO_alpha_142, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.882, Occupation=1, Symmetry=b2g
CubeName=NiPc_MO_alpha_143, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.388, Occupation=1, Symmetry=a1g
CubeName=NiPc_MO_alpha_144, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.250, Occupation=1, Symmetry=eg
CubeName=NiPc_MO_alpha_145, OrbitalName=HOMO-2alpha, OrbitalEnergy=-3.250, Occupation=1, Symmetry=eg
CubeName=NiPc_MO_alpha_146, OrbitalName=HOMO-1alpha, OrbitalEnergy=-2.074, Occupation=1, Symmetry=a1u
CubeName=NiPc_MO_alpha_147, OrbitalName=HOMOalpha, OrbitalEnergy=-0.035, Occupation=1, Symmetry=eg
CubeName=NiPc_MO_alpha_148, OrbitalName=LUMOalpha, OrbitalEnergy=-0.035, Occupation=0, Symmetry=eg
CubeName=NiPc_MO_alpha_149, OrbitalName=LUMO+1alpha, OrbitalEnergy=1.749, Occupation=0, Symmetry=b1u
CubeName=NiPc_MO_alpha_150, OrbitalName=LUMO+2alpha, OrbitalEnergy=1.806, Occupation=0, Symmetry=b1g
CubeName=NiPc_MO_alpha_151, OrbitalName=LUMO+3alpha, OrbitalEnergy=1.872, Occupation=0, Symmetry=b2u
CubeName=NiPc_MO_beta_135, OrbitalName=HOMO-11beta, OrbitalEnergy=-4.442, Occupation=1, Symmetry=eu
CubeName=NiPc_MO_beta_136, OrbitalName=HOMO-10beta, OrbitalEnergy=-4.202, Occupation=1, Symmetry=b1u
CubeName=NiPc_MO_beta_137, OrbitalName=HOMO-9beta, OrbitalEnergy=-4.169, Occupation=1, Symmetry=a2u
CubeName=NiPc_MO_beta_138, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.134, Occupation=1, Symmetry=eg
CubeName=NiPc_MO_beta_139, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.134, Occupation=1, Symmetry=eg
CubeName=NiPc_MO_beta_140, OrbitalName=HOMO-6beta, OrbitalEnergy=-3.852, Occupation=1, Symmetry=b2u
CubeName=NiPc_MO_beta_141, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.845, Occupation=1, Symmetry=b2g
CubeName=NiPc_MO_beta_142, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.682, Occupation=1, Symmetry=a2u
CubeName=NiPc_MO_beta_143, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.368, Occupation=1, Symmetry=a1g
CubeName=NiPc_MO_beta_144, OrbitalName=HOMO-2beta, OrbitalEnergy=-3.115, Occupation=1, Symmetry=eg
CubeName=NiPc_MO_beta_145, OrbitalName=HOMO-1beta, OrbitalEnergy=-3.115, Occupation=1, Symmetry=eg
CubeName=NiPc_MO_beta_146, OrbitalName=HOMObeta, OrbitalEnergy=-1.794, Occupation=1, Symmetry=a1u
CubeName=NiPc_MO_beta_147, OrbitalName=LUMObeta, OrbitalEnergy=0.507, Occupation=0, Symmetry=eg
CubeName=NiPc_MO_beta_148, OrbitalName=LUMO+1beta, OrbitalEnergy=0.507, Occupation=0, Symmetry=eg
CubeName=NiPc_MO_beta_149, OrbitalName=LUMO+2beta, OrbitalEnergy=1.841, Occupation=0, Symmetry=b1g
CubeName=NiPc_MO_beta_150, OrbitalName=LUMO+3beta, OrbitalEnergy=1.976, Occupation=0, Symmetry=b2u
moleculeID=188
ShortName=CuPc, FullName=Cu-phthalocyanine, Formula=CuC32H16N8, Orientation=xy, Charge=-1, MagneticMoment=2, IP=0.09, EA=0.09, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/CuPc/charge-1mult3/
CubeName=CuPc_MO_alpha_137, OrbitalName=HOMO-11alpha, OrbitalEnergy=-4.250, Occupation=1, Symmetry=b1u
CubeName=CuPc_MO_alpha_138, OrbitalName=HOMO-10alpha, OrbitalEnergy=-4.205, Occupation=1, Symmetry=a2u
CubeName=CuPc_MO_alpha_139, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.198, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_alpha_140, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.198, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_alpha_141, OrbitalName=HOMO-7alpha, OrbitalEnergy=-3.911, Occupation=1, Symmetry=b2u
CubeName=CuPc_MO_alpha_142, OrbitalName=HOMO-6alpha, OrbitalEnergy=-3.904, Occupation=1, Symmetry=b2g
CubeName=CuPc_MO_alpha_143, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.870, Occupation=1, Symmetry=a2u
CubeName=CuPc_MO_alpha_144, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.829, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_alpha_145, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.829, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_alpha_146, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.896, Occupation=1, Symmetry=b1g
CubeName=CuPc_MO_alpha_147, OrbitalName=HOMO-1alpha, OrbitalEnergy=-2.080, Occupation=1, Symmetry=a1u
CubeName=CuPc_MO_alpha_148, OrbitalName=HOMOalpha, OrbitalEnergy=-0.088, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_alpha_149, OrbitalName=LUMOalpha, OrbitalEnergy=-0.088, Occupation=0, Symmetry=eg
CubeName=CuPc_MO_alpha_150, OrbitalName=LUMO+1alpha, OrbitalEnergy=1.717, Occupation=0, Symmetry=b1u
CubeName=CuPc_MO_alpha_151, OrbitalName=LUMO+2alpha, OrbitalEnergy=1.918, Occupation=0, Symmetry=b2u
CubeName=CuPc_MO_alpha_152, OrbitalName=LUMO+3alpha, OrbitalEnergy=2.113, Occupation=0, Symmetry=a2u
CubeName=CuPc_MO_beta_135, OrbitalName=HOMO-11beta, OrbitalEnergy=-4.348, Occupation=1, Symmetry=eu
CubeName=CuPc_MO_beta_136, OrbitalName=HOMO-10beta, OrbitalEnergy=-4.348, Occupation=1, Symmetry=eu
CubeName=CuPc_MO_beta_137, OrbitalName=HOMO-9beta, OrbitalEnergy=-4.201, Occupation=1, Symmetry=b1u
CubeName=CuPc_MO_beta_138, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.129, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_beta_139, OrbitalName=HOMO-7beta, OrbitalEnergy=-4.129, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_beta_140, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.084, Occupation=1, Symmetry=a2u
CubeName=CuPc_MO_beta_141, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.841, Occupation=1, Symmetry=b2g
CubeName=CuPc_MO_beta_142, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.795, Occupation=1, Symmetry=b2u
CubeName=CuPc_MO_beta_143, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.639, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_beta_144, OrbitalName=HOMO-2beta, OrbitalEnergy=-3.639, Occupation=1, Symmetry=eg
CubeName=CuPc_MO_beta_145, OrbitalName=HOMO-1beta, OrbitalEnergy=-3.595, Occupation=1, Symmetry=a2u
CubeName=CuPc_MO_beta_146, OrbitalName=HOMObeta, OrbitalEnergy=-1.797, Occupation=1, Symmetry=a1u
CubeName=CuPc_MO_beta_147, OrbitalName=LUMObeta, OrbitalEnergy=0.473, Occupation=0, Symmetry=eg
CubeName=CuPc_MO_beta_148, OrbitalName=LUMO+1beta, OrbitalEnergy=0.473, Occupation=0, Symmetry=eg
CubeName=CuPc_MO_beta_149, OrbitalName=LUMO+2beta, OrbitalEnergy=1.417, Occupation=0, Symmetry=b1g
CubeName=CuPc_MO_beta_150, OrbitalName=LUMO+3beta, OrbitalEnergy=1.974, Occupation=0, Symmetry=b1u
moleculeID=189
ShortName=H2porphin, FullName=H2-porphine, Formula=C20H14N4, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-0.47, EA=-1.32, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/H2porphin/charge-1mult2/
CubeName=H2porphin_MO_alpha_71, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.204, Occupation=1, Symmetry=au
CubeName=H2porphin_MO_alpha_72, OrbitalName=HOMO-10alpha, OrbitalEnergy=-4.205, Occupation=1, Symmetry=b2g
CubeName=H2porphin_MO_alpha_73, OrbitalName=HOMO-9alpha, OrbitalEnergy=-3.995, Occupation=1, Symmetry=b3g
CubeName=H2porphin_MO_alpha_74, OrbitalName=HOMO-8alpha, OrbitalEnergy=-3.627, Occupation=1, Symmetry=b1u
CubeName=H2porphin_MO_alpha_75, OrbitalName=HOMO-7alpha, OrbitalEnergy=-3.561, Occupation=1, Symmetry=b3u
CubeName=H2porphin_MO_alpha_76, OrbitalName=HOMO-6alpha, OrbitalEnergy=-3.556, Occupation=1, Symmetry=ag
CubeName=H2porphin_MO_alpha_77, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.545, Occupation=1, Symmetry=b3g
CubeName=H2porphin_MO_alpha_78, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.138, Occupation=1, Symmetry=b1u
CubeName=H2porphin_MO_alpha_79, OrbitalName=HOMO-3alpha, OrbitalEnergy=-2.987, Occupation=1, Symmetry=b2g
CubeName=H2porphin_MO_alpha_80, OrbitalName=HOMO-2alpha, OrbitalEnergy=-1.839, Occupation=1, Symmetry=au
CubeName=H2porphin_MO_alpha_81, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.746, Occupation=1, Symmetry=b1u
CubeName=H2porphin_MO_alpha_82, OrbitalName=HOMOalpha, OrbitalEnergy=0.468, Occupation=1, Symmetry=b2g
CubeName=H2porphin_MO_alpha_83, OrbitalName=LUMOalpha, OrbitalEnergy=1.322, Occupation=0, Symmetry=b3g
CubeName=H2porphin_MO_alpha_84, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.652, Occupation=0, Symmetry=au
CubeName=H2porphin_MO_alpha_85, OrbitalName=LUMO+2alpha, OrbitalEnergy=4.847, Occupation=0, Symmetry=b1u
CubeName=H2porphin_MO_alpha_86, OrbitalName=LUMO+3alpha, OrbitalEnergy=5.198, Occupation=0, Symmetry=b3g
CubeName=H2porphin_MO_beta_70, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.190, Occupation=1, Symmetry=b2u
CubeName=H2porphin_MO_beta_71, OrbitalName=HOMO-10beta, OrbitalEnergy=-4.955, Occupation=1, Symmetry=au
CubeName=H2porphin_MO_beta_72, OrbitalName=HOMO-9beta, OrbitalEnergy=-3.984, Occupation=1, Symmetry=b2g
CubeName=H2porphin_MO_beta_73, OrbitalName=HOMO-8beta, OrbitalEnergy=-3.756, Occupation=1, Symmetry=b3g
CubeName=H2porphin_MO_beta_74, OrbitalName=HOMO-7beta, OrbitalEnergy=-3.491, Occupation=1, Symmetry=ag
CubeName=H2porphin_MO_beta_75, OrbitalName=HOMO-6beta, OrbitalEnergy=-3.490, Occupation=1, Symmetry=b3u
CubeName=H2porphin_MO_beta_76, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.454, Occupation=1, Symmetry=b1u
CubeName=H2porphin_MO_beta_77, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.405, Occupation=1, Symmetry=b3g
CubeName=H2porphin_MO_beta_78, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.025, Occupation=1, Symmetry=b1u
CubeName=H2porphin_MO_beta_79, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.781, Occupation=1, Symmetry=b2g
CubeName=H2porphin_MO_beta_80, OrbitalName=HOMO-1beta, OrbitalEnergy=-1.644, Occupation=1, Symmetry=au
CubeName=H2porphin_MO_beta_81, OrbitalName=HOMObeta, OrbitalEnergy=-1.251, Occupation=1, Symmetry=b1u
CubeName=H2porphin_MO_beta_82, OrbitalName=LUMObeta, OrbitalEnergy=1.361, Occupation=0, Symmetry=b3g
CubeName=H2porphin_MO_beta_83, OrbitalName=LUMO+1beta, OrbitalEnergy=1.672, Occupation=0, Symmetry=b2g
CubeName=H2porphin_MO_beta_84, OrbitalName=LUMO+2beta, OrbitalEnergy=3.042, Occupation=0, Symmetry=au
CubeName=H2porphin_MO_beta_85, OrbitalName=LUMO+3beta, OrbitalEnergy=5.052, Occupation=0, Symmetry=b1u
moleculeID=190
ShortName=H2TPP, FullName=H2-tetraphenyl-porphyrine, Formula=C44H30N4, Orientation=xy, Charge=-1, MagneticMoment=1, IP=-0.01, EA=-0.84, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/H2TPP/charge-1mult2/
CubeName=H2TPP_MO_alpha_151, OrbitalName=HOMO-11alpha, OrbitalEnergy=-4.305, Occupation=1, Symmetry=a1
CubeName=H2TPP_MO_alpha_152, OrbitalName=HOMO-10alpha, OrbitalEnergy=-4.150, Occupation=1, Symmetry=b3
CubeName=H2TPP_MO_alpha_153, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.053, Occupation=1, Symmetry=b2
CubeName=H2TPP_MO_alpha_154, OrbitalName=HOMO-8alpha, OrbitalEnergy=-3.950, Occupation=1, Symmetry=b2
CubeName=H2TPP_MO_alpha_155, OrbitalName=HOMO-7alpha, OrbitalEnergy=-3.944, Occupation=1, Symmetry=a1
CubeName=H2TPP_MO_alpha_156, OrbitalName=HOMO-6alpha, OrbitalEnergy=-3.937, Occupation=1, Symmetry=b1
CubeName=H2TPP_MO_alpha_157, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.846, Occupation=1, Symmetry=b2
CubeName=H2TPP_MO_alpha_158, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.421, Occupation=1, Symmetry=b1
CubeName=H2TPP_MO_alpha_159, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.292, Occupation=1, Symmetry=b3
CubeName=H2TPP_MO_alpha_160, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.240, Occupation=1, Symmetry=a1
CubeName=H2TPP_MO_alpha_161, OrbitalName=HOMO-1alpha, OrbitalEnergy=-2.082, Occupation=1, Symmetry=b1
CubeName=H2TPP_MO_alpha_162, OrbitalName=HOMOalpha, OrbitalEnergy=0.009, Occupation=1, Symmetry=b3
CubeName=H2TPP_MO_alpha_163, OrbitalName=LUMOalpha, OrbitalEnergy=0.839, Occupation=0, Symmetry=b2
CubeName=H2TPP_MO_alpha_164, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.069, Occupation=0, Symmetry=a1
CubeName=H2TPP_MO_alpha_165, OrbitalName=LUMO+2alpha, OrbitalEnergy=2.284, Occupation=0, Symmetry=b2
CubeName=H2TPP_MO_alpha_166, OrbitalName=LUMO+3alpha, OrbitalEnergy=2.297, Occupation=0, Symmetry=b3
CubeName=H2TPP_MO_beta_150, OrbitalName=HOMO-11beta, OrbitalEnergy=-4.312, Occupation=1, Symmetry=b1
CubeName=H2TPP_MO_beta_151, OrbitalName=HOMO-10beta, OrbitalEnergy=-4.283, Occupation=1, Symmetry=a1
CubeName=H2TPP_MO_beta_152, OrbitalName=HOMO-9beta, OrbitalEnergy=-4.051, Occupation=1, Symmetry=b3
CubeName=H2TPP_MO_beta_153, OrbitalName=HOMO-8beta, OrbitalEnergy=-3.921, Occupation=1, Symmetry=b2
CubeName=H2TPP_MO_beta_154, OrbitalName=HOMO-7beta, OrbitalEnergy=-3.885, Occupation=1, Symmetry=a1
CubeName=H2TPP_MO_beta_155, OrbitalName=HOMO-6beta, OrbitalEnergy=-3.874, Occupation=1, Symmetry=b2
CubeName=H2TPP_MO_beta_156, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.787, Occupation=1, Symmetry=b1
CubeName=H2TPP_MO_beta_157, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.735, Occupation=1, Symmetry=b2
CubeName=H2TPP_MO_beta_158, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.314, Occupation=1, Symmetry=b1
CubeName=H2TPP_MO_beta_159, OrbitalName=HOMO-2beta, OrbitalEnergy=-3.104, Occupation=1, Symmetry=b3
CubeName=H2TPP_MO_beta_160, OrbitalName=HOMO-1beta, OrbitalEnergy=-2.053, Occupation=1, Symmetry=a1
CubeName=H2TPP_MO_beta_161, OrbitalName=HOMObeta, OrbitalEnergy=-1.630, Occupation=1, Symmetry=b1
CubeName=H2TPP_MO_beta_162, OrbitalName=LUMObeta, OrbitalEnergy=0.877, Occupation=0, Symmetry=b2
CubeName=H2TPP_MO_beta_163, OrbitalName=LUMO+1beta, OrbitalEnergy=1.128, Occupation=0, Symmetry=b3
CubeName=H2TPP_MO_beta_164, OrbitalName=LUMO+2beta, OrbitalEnergy=2.198, Occupation=0, Symmetry=a1
CubeName=H2TPP_MO_beta_165, OrbitalName=LUMO+3beta, OrbitalEnergy=2.299, Occupation=0, Symmetry=b2
moleculeID=191
ShortName=MgTPP, FullName=Mg-tetraphenyl-porphyrine, Formula=MgC44H28N4, Orientation=xy, Charge=-1, MagneticMoment=1, IP=-0.47, EA=-0.47, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/MgTPP/charge-1mult2/
CubeName=MgTPP_MO_alpha_156, OrbitalName=HOMO-11alpha, OrbitalEnergy=-4.350, Occupation=1, Symmetry=b1
CubeName=MgTPP_MO_alpha_157, OrbitalName=HOMO-10alpha, OrbitalEnergy=-4.301, Occupation=1, Symmetry=a2
CubeName=MgTPP_MO_alpha_158, OrbitalName=HOMO-9alpha, OrbitalEnergy=-4.271, Occupation=1, Symmetry=b1
CubeName=MgTPP_MO_alpha_159, OrbitalName=HOMO-8alpha, OrbitalEnergy=-4.048, Occupation=1, Symmetry=e
CubeName=MgTPP_MO_alpha_160, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.048, Occupation=1, Symmetry=e
CubeName=MgTPP_MO_alpha_161, OrbitalName=HOMO-6alpha, OrbitalEnergy=-3.799, Occupation=1, Symmetry=a2
CubeName=MgTPP_MO_alpha_162, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.464, Occupation=1, Symmetry=e
CubeName=MgTPP_MO_alpha_163, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.464, Occupation=1, Symmetry=e
CubeName=MgTPP_MO_alpha_164, OrbitalName=HOMO-3alpha, OrbitalEnergy=-3.381, Occupation=1, Symmetry=b2
CubeName=MgTPP_MO_alpha_165, OrbitalName=HOMO-2alpha, OrbitalEnergy=-2.188, Occupation=1, Symmetry=a1
CubeName=MgTPP_MO_alpha_166, OrbitalName=HOMO-1alpha, OrbitalEnergy=-2.074, Occupation=1, Symmetry=a2
CubeName=MgTPP_MO_alpha_167, OrbitalName=HOMOalpha, OrbitalEnergy=0.469, Occupation=1, Symmetry=e
CubeName=MgTPP_MO_alpha_168, OrbitalName=LUMOalpha, OrbitalEnergy=0.469, Occupation=0, Symmetry=e
CubeName=MgTPP_MO_alpha_169, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.083, Occupation=0, Symmetry=b1
CubeName=MgTPP_MO_alpha_170, OrbitalName=LUMO+2alpha, OrbitalEnergy=2.312, Occupation=0, Symmetry=e
CubeName=MgTPP_MO_alpha_171, OrbitalName=LUMO+3alpha, OrbitalEnergy=2.312, Occupation=0, Symmetry=e
CubeName=MgTPP_MO_beta_155, OrbitalName=HOMO-11beta, OrbitalEnergy=-4.432, Occupation=1, Symmetry=e
CubeName=MgTPP_MO_beta_156, OrbitalName=HOMO-10beta, OrbitalEnergy=-4.322, Occupation=1, Symmetry=b1
CubeName=MgTPP_MO_beta_157, OrbitalName=HOMO-9beta, OrbitalEnergy=-4.282, Occupation=1, Symmetry=a2
CubeName=MgTPP_MO_beta_158, OrbitalName=HOMO-8beta, OrbitalEnergy=-4.247, Occupation=1, Symmetry=b1
CubeName=MgTPP_MO_beta_159, OrbitalName=HOMO-7beta, OrbitalEnergy=-3.922, Occupation=1, Symmetry=e
CubeName=MgTPP_MO_beta_160, OrbitalName=HOMO-6beta, OrbitalEnergy=-3.922, Occupation=1, Symmetry=e
CubeName=MgTPP_MO_beta_161, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.677, Occupation=1, Symmetry=a2
CubeName=MgTPP_MO_beta_162, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.329, Occupation=1, Symmetry=e
CubeName=MgTPP_MO_beta_163, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.329, Occupation=1, Symmetry=e
CubeName=MgTPP_MO_beta_164, OrbitalName=HOMO-2beta, OrbitalEnergy=-3.258, Occupation=1, Symmetry=b2
CubeName=MgTPP_MO_beta_165, OrbitalName=HOMO-1beta, OrbitalEnergy=-1.950, Occupation=1, Symmetry=a1
CubeName=MgTPP_MO_beta_166, OrbitalName=HOMObeta, OrbitalEnergy=-1.729, Occupation=1, Symmetry=a2
CubeName=MgTPP_MO_beta_167, OrbitalName=LUMObeta, OrbitalEnergy=1.029, Occupation=0, Symmetry=e
CubeName=MgTPP_MO_beta_168, OrbitalName=LUMO+1beta, OrbitalEnergy=1.029, Occupation=0, Symmetry=e
CubeName=MgTPP_MO_beta_169, OrbitalName=LUMO+2beta, OrbitalEnergy=2.221, Occupation=0, Symmetry=b1
CubeName=MgTPP_MO_beta_170, OrbitalName=LUMO+3beta, OrbitalEnergy=2.323, Occupation=0, Symmetry=e
moleculeID=192
ShortName=TCNQ, FullName=tetracyanoquinodimethane, Formula=C12H4N4, Orientation=yx, Charge=-1, MagneticMoment=1, IP=1.62, EA=0.16, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/TCNQ/charge-1mult2/
CubeName=TCNQ_MO_alpha_42, OrbitalName=HOMO-11alpha, OrbitalEnergy=-6.930, Occupation=1, Symmetry=b3u
CubeName=TCNQ_MO_alpha_43, OrbitalName=HOMO-10alpha, OrbitalEnergy=-6.648, Occupation=1, Symmetry=b1g
CubeName=TCNQ_MO_alpha_44, OrbitalName=HOMO-9alpha, OrbitalEnergy=-6.357, Occupation=1, Symmetry=b2g
CubeName=TCNQ_MO_alpha_45, OrbitalName=HOMO-8alpha, OrbitalEnergy=-6.356, Occupation=1, Symmetry=ag
CubeName=TCNQ_MO_alpha_46, OrbitalName=HOMO-7alpha, OrbitalEnergy=-6.353, Occupation=1, Symmetry=au
CubeName=TCNQ_MO_alpha_47, OrbitalName=HOMO-6alpha, OrbitalEnergy=-6.219, Occupation=1, Symmetry=b2u
CubeName=TCNQ_MO_alpha_48, OrbitalName=HOMO-5alpha, OrbitalEnergy=-5.977, Occupation=1, Symmetry=b3u
CubeName=TCNQ_MO_alpha_49, OrbitalName=HOMO-4alpha, OrbitalEnergy=-5.943, Occupation=1, Symmetry=b1g
CubeName=TCNQ_MO_alpha_50, OrbitalName=HOMO-3alpha, OrbitalEnergy=-5.234, Occupation=1, Symmetry=b3g
CubeName=TCNQ_MO_alpha_51, OrbitalName=HOMO-2alpha, OrbitalEnergy=-4.628, Occupation=1, Symmetry=b2g
CubeName=TCNQ_MO_alpha_52, OrbitalName=HOMO-1alpha, OrbitalEnergy=-3.399, Occupation=1, Symmetry=b1u
CubeName=TCNQ_MO_alpha_53, OrbitalName=HOMOalpha, OrbitalEnergy=-1.620, Occupation=1, Symmetry=b3g
CubeName=TCNQ_MO_alpha_54, OrbitalName=LUMOalpha, OrbitalEnergy=2.459, Occupation=0, Symmetry=b1u
CubeName=TCNQ_MO_alpha_55, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.473, Occupation=0, Symmetry=au
CubeName=TCNQ_MO_alpha_56, OrbitalName=LUMO+2alpha, OrbitalEnergy=3.114, Occupation=0, Symmetry=ag
CubeName=TCNQ_MO_alpha_57, OrbitalName=LUMO+3alpha, OrbitalEnergy=3.258, Occupation=0, Symmetry=b2u
CubeName=TCNQ_MO_beta_41, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.847, Occupation=1, Symmetry=b3u
CubeName=TCNQ_MO_beta_42, OrbitalName=HOMO-10beta, OrbitalEnergy=-6.705, Occupation=1, Symmetry=b1u
CubeName=TCNQ_MO_beta_43, OrbitalName=HOMO-9beta, OrbitalEnergy=-6.608, Occupation=1, Symmetry=b1g
CubeName=TCNQ_MO_beta_44, OrbitalName=HOMO-8beta, OrbitalEnergy=-6.329, Occupation=1, Symmetry=ag
CubeName=TCNQ_MO_beta_45, OrbitalName=HOMO-7beta, OrbitalEnergy=-6.189, Occupation=1, Symmetry=b2u
CubeName=TCNQ_MO_beta_46, OrbitalName=HOMO-6beta, OrbitalEnergy=-6.160, Occupation=1, Symmetry=b2g
CubeName=TCNQ_MO_beta_47, OrbitalName=HOMO-5beta, OrbitalEnergy=-6.154, Occupation=1, Symmetry=au
CubeName=TCNQ_MO_beta_48, OrbitalName=HOMO-4beta, OrbitalEnergy=-5.943, Occupation=1, Symmetry=b3u
CubeName=TCNQ_MO_beta_49, OrbitalName=HOMO-3beta, OrbitalEnergy=-5.909, Occupation=1, Symmetry=b1g
CubeName=TCNQ_MO_beta_50, OrbitalName=HOMO-2beta, OrbitalEnergy=-4.851, Occupation=1, Symmetry=b3g
CubeName=TCNQ_MO_beta_51, OrbitalName=HOMO-1beta, OrbitalEnergy=-4.495, Occupation=1, Symmetry=b2g
CubeName=TCNQ_MO_beta_52, OrbitalName=HOMObeta, OrbitalEnergy=-2.739, Occupation=1, Symmetry=b1u
CubeName=TCNQ_MO_beta_53, OrbitalName=LUMObeta, OrbitalEnergy=-0.165, Occupation=0, Symmetry=b3g
CubeName=TCNQ_MO_beta_54, OrbitalName=LUMO+1beta, OrbitalEnergy=2.732, Occupation=0, Symmetry=au
CubeName=TCNQ_MO_beta_55, OrbitalName=LUMO+2beta, OrbitalEnergy=2.781, Occupation=0, Symmetry=b1u
CubeName=TCNQ_MO_beta_56, OrbitalName=LUMO+3beta, OrbitalEnergy=3.147, Occupation=0, Symmetry=ag
moleculeID=193
ShortName=phenazine, FullName=phenazine, Formula=C12H8N2, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-0.96, EA=-2.54, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/phenazine/charge-1mult2/
CubeName=phenazine_MO_alpha_37, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.858, Occupation=1, Symmetry=ag
CubeName=phenazine_MO_alpha_38, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.700, Occupation=1, Symmetry=b3g
CubeName=phenazine_MO_alpha_39, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.330, Occupation=1, Symmetry=b2u
CubeName=phenazine_MO_alpha_40, OrbitalName=HOMO-8alpha, OrbitalEnergy=-5.198, Occupation=1, Symmetry=b1g
CubeName=phenazine_MO_alpha_41, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.861, Occupation=1, Symmetry=b2g
CubeName=phenazine_MO_alpha_42, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.486, Occupation=1, Symmetry=b1u
CubeName=phenazine_MO_alpha_43, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.378, Occupation=1, Symmetry=b3u
CubeName=phenazine_MO_alpha_44, OrbitalName=HOMO-4alpha, OrbitalEnergy=-2.864, Occupation=1, Symmetry=au
CubeName=phenazine_MO_alpha_45, OrbitalName=HOMO-3alpha, OrbitalEnergy=-2.420, Occupation=1, Symmetry=b3g
CubeName=phenazine_MO_alpha_46, OrbitalName=HOMO-2alpha, OrbitalEnergy=-1.810, Occupation=1, Symmetry=ag
CubeName=phenazine_MO_alpha_47, OrbitalName=HOMO-1alpha, OrbitalEnergy=-1.792, Occupation=1, Symmetry=b2g
CubeName=phenazine_MO_alpha_48, OrbitalName=HOMOalpha, OrbitalEnergy=0.963, Occupation=1, Symmetry=b1u
CubeName=phenazine_MO_alpha_49, OrbitalName=LUMOalpha, OrbitalEnergy=3.885, Occupation=0, Symmetry=au
CubeName=phenazine_MO_alpha_50, OrbitalName=LUMO+1alpha, OrbitalEnergy=4.196, Occupation=0, Symmetry=b3g
CubeName=phenazine_MO_alpha_51, OrbitalName=LUMO+2alpha, OrbitalEnergy=4.920, Occupation=0, Symmetry=b1u
CubeName=phenazine_MO_alpha_52, OrbitalName=LUMO+3alpha, OrbitalEnergy=5.624, Occupation=0, Symmetry=b2g
CubeName=phenazine_MO_beta_36, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.334, Occupation=1, Symmetry=b3u
CubeName=phenazine_MO_beta_37, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.812, Occupation=1, Symmetry=ag
CubeName=phenazine_MO_beta_38, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.490, Occupation=1, Symmetry=b3g
CubeName=phenazine_MO_beta_39, OrbitalName=HOMO-8beta, OrbitalEnergy=-5.305, Occupation=1, Symmetry=b2u
CubeName=phenazine_MO_beta_40, OrbitalName=HOMO-7beta, OrbitalEnergy=-5.147, Occupation=1, Symmetry=b1g
CubeName=phenazine_MO_beta_41, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.322, Occupation=1, Symmetry=b2g
CubeName=phenazine_MO_beta_42, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.150, Occupation=1, Symmetry=b1u
CubeName=phenazine_MO_beta_43, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.197, Occupation=1, Symmetry=b3u
CubeName=phenazine_MO_beta_44, OrbitalName=HOMO-3beta, OrbitalEnergy=-2.614, Occupation=1, Symmetry=au
CubeName=phenazine_MO_beta_45, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.212, Occupation=1, Symmetry=b3g
CubeName=phenazine_MO_beta_46, OrbitalName=HOMO-1beta, OrbitalEnergy=-1.662, Occupation=1, Symmetry=ag
CubeName=phenazine_MO_beta_47, OrbitalName=HOMObeta, OrbitalEnergy=-1.293, Occupation=1, Symmetry=b2g
CubeName=phenazine_MO_beta_48, OrbitalName=LUMObeta, OrbitalEnergy=2.544, Occupation=0, Symmetry=b1u
CubeName=phenazine_MO_beta_49, OrbitalName=LUMO+1beta, OrbitalEnergy=3.933, Occupation=0, Symmetry=au
CubeName=phenazine_MO_beta_50, OrbitalName=LUMO+2beta, OrbitalEnergy=4.565, Occupation=0, Symmetry=b3g
CubeName=phenazine_MO_beta_51, OrbitalName=LUMO+3beta, OrbitalEnergy=5.425, Occupation=0, Symmetry=b1u
moleculeID=194
ShortName=TPP, FullName=tetraphenyl-porphyrine, Formula=C44H28N4, Orientation=xy, Charge=-2, MagneticMoment=0, IP=-1.88, EA=-3.72, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/TPP/charge-2mult1/
CubeName=TPP_MO_150, OrbitalName=HOMO-11, OrbitalEnergy=-1.021, Occupation=2, Symmetry=b3
CubeName=TPP_MO_151, OrbitalName=HOMO-10, OrbitalEnergy=-0.946, Occupation=2, Symmetry=b2
CubeName=TPP_MO_152, OrbitalName=HOMO-9, OrbitalEnergy=-0.490, Occupation=2, Symmetry=a1
CubeName=TPP_MO_153, OrbitalName=HOMO-8, OrbitalEnergy=-0.306, Occupation=2, Symmetry=b1
CubeName=TPP_MO_154, OrbitalName=HOMO-7, OrbitalEnergy=0.205, Occupation=2, Symmetry=b2
CubeName=TPP_MO_155, OrbitalName=HOMO-6, OrbitalEnergy=0.211, Occupation=2, Symmetry=b3
CubeName=TPP_MO_156, OrbitalName=HOMO-5, OrbitalEnergy=0.393, Occupation=2, Symmetry=b1
CubeName=TPP_MO_157, OrbitalName=HOMO-4, OrbitalEnergy=0.547, Occupation=2, Symmetry=b2
CubeName=TPP_MO_158, OrbitalName=HOMO-3, OrbitalEnergy=0.769, Occupation=2, Symmetry=b3
CubeName=TPP_MO_159, OrbitalName=HOMO-2, OrbitalEnergy=1.277, Occupation=2, Symmetry=a1
CubeName=TPP_MO_160, OrbitalName=HOMO-1, OrbitalEnergy=1.312, Occupation=2, Symmetry=a1
CubeName=TPP_MO_161, OrbitalName=HOMO, OrbitalEnergy=1.877, Occupation=2, Symmetry=b1
CubeName=TPP_MO_162, OrbitalName=LUMO, OrbitalEnergy=3.719, Occupation=0, Symmetry=b3
CubeName=TPP_MO_163, OrbitalName=LUMO+1, OrbitalEnergy=3.784, Occupation=0, Symmetry=b2
CubeName=TPP_MO_164, OrbitalName=LUMO+2, OrbitalEnergy=4.259, Occupation=0, Symmetry=a1
CubeName=TPP_MO_165, OrbitalName=LUMO+3, OrbitalEnergy=4.291, Occupation=0, Symmetry=b1
moleculeID=195
ShortName=MgTPP, FullName=Mg-tetraphenyl-porphyrine, Formula=MgC44H28N4, Orientation=xy, Charge=-2, MagneticMoment=0, IP=-3.42, EA=-3.42, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/MgTPP/charge-2mult1/
CubeName=MgTPP_MO_156, OrbitalName=HOMO-11, OrbitalEnergy=-1.700, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_157, OrbitalName=HOMO-10, OrbitalEnergy=-1.647, Occupation=2, Symmetry=b1
CubeName=MgTPP_MO_158, OrbitalName=HOMO-9, OrbitalEnergy=-1.236, Occupation=2, Symmetry=b1
CubeName=MgTPP_MO_159, OrbitalName=HOMO-8, OrbitalEnergy=-1.073, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_160, OrbitalName=HOMO-7, OrbitalEnergy=-1.073, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_161, OrbitalName=HOMO-6, OrbitalEnergy=-0.714, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_162, OrbitalName=HOMO-5, OrbitalEnergy=-0.351, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_163, OrbitalName=HOMO-4, OrbitalEnergy=-0.351, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_164, OrbitalName=HOMO-3, OrbitalEnergy=-0.281, Occupation=2, Symmetry=b2
CubeName=MgTPP_MO_165, OrbitalName=HOMO-2, OrbitalEnergy=0.991, Occupation=2, Symmetry=a1
CubeName=MgTPP_MO_166, OrbitalName=HOMO-1, OrbitalEnergy=1.133, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_167, OrbitalName=HOMO, OrbitalEnergy=3.424, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_168, OrbitalName=LUMO, OrbitalEnergy=3.424, Occupation=0, Symmetry=e
CubeName=MgTPP_MO_169, OrbitalName=LUMO+1, OrbitalEnergy=4.360, Occupation=0, Symmetry=b1
CubeName=MgTPP_MO_170, OrbitalName=LUMO+2, OrbitalEnergy=4.429, Occupation=0, Symmetry=b2
CubeName=MgTPP_MO_171, OrbitalName=LUMO+3, OrbitalEnergy=4.438, Occupation=0, Symmetry=e
moleculeID=196
ShortName=azulene, FullName=azulene, Formula=C10H8, Orientation=zy, Charge=0, MagneticMoment=0, IP=5.18, EA=1.83, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/azulene/charge0mult1/
CubeName=azulene_MO_23, OrbitalName=HOMO-11, OrbitalEnergy=-12.193, Occupation=2, Symmetry=b2
CubeName=azulene_MO_24, OrbitalName=HOMO-10, OrbitalEnergy=-10.995, Occupation=2, Symmetry=b2
CubeName=azulene_MO_25, OrbitalName=HOMO-9, OrbitalEnergy=-10.634, Occupation=2, Symmetry=a1
CubeName=azulene_MO_26, OrbitalName=HOMO-8, OrbitalEnergy=-10.409, Occupation=2, Symmetry=b1
CubeName=azulene_MO_27, OrbitalName=HOMO-7, OrbitalEnergy=-10.119, Occupation=2, Symmetry=b2
CubeName=azulene_MO_28, OrbitalName=HOMO-6, OrbitalEnergy=-10.065, Occupation=2, Symmetry=a1
CubeName=azulene_MO_29, OrbitalName=HOMO-5, OrbitalEnergy=-9.664, Occupation=2, Symmetry=b2
CubeName=azulene_MO_30, OrbitalName=HOMO-4, OrbitalEnergy=-8.957, Occupation=2, Symmetry=a1
CubeName=azulene_MO_31, OrbitalName=HOMO-3, OrbitalEnergy=-8.871, Occupation=2, Symmetry=b1
CubeName=azulene_MO_32, OrbitalName=HOMO-2, OrbitalEnergy=-8.077, Occupation=2, Symmetry=a2
CubeName=azulene_MO_33, OrbitalName=HOMO-1, OrbitalEnergy=-6.220, Occupation=2, Symmetry=b1
CubeName=azulene_MO_34, OrbitalName=HOMO, OrbitalEnergy=-5.181, Occupation=2, Symmetry=a2
CubeName=azulene_MO_35, OrbitalName=LUMO, OrbitalEnergy=-1.827, Occupation=0, Symmetry=b1
CubeName=azulene_MO_36, OrbitalName=LUMO+1, OrbitalEnergy=-0.947, Occupation=0, Symmetry=a2
CubeName=azulene_MO_37, OrbitalName=LUMO+2, OrbitalEnergy=2.197, Occupation=0, Symmetry=a1
CubeName=azulene_MO_38, OrbitalName=LUMO+3, OrbitalEnergy=2.374, Occupation=0, Symmetry=b1
moleculeID=197
ShortName=azulene, FullName=azulene, Formula=C10H8, Orientation=zy, Charge=0, MagneticMoment=0, IP=5.05, EA=2.12, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/azulene/charge0mult1/
CubeName=azulene_MO_23, OrbitalName=HOMO-11, OrbitalEnergy=-12.147, Occupation=2, Symmetry=b2
CubeName=azulene_MO_24, OrbitalName=HOMO-10, OrbitalEnergy=-10.923, Occupation=2, Symmetry=b2
CubeName=azulene_MO_25, OrbitalName=HOMO-9, OrbitalEnergy=-10.552, Occupation=2, Symmetry=a1
CubeName=azulene_MO_26, OrbitalName=HOMO-8, OrbitalEnergy=-10.388, Occupation=2, Symmetry=b1
CubeName=azulene_MO_27, OrbitalName=HOMO-7, OrbitalEnergy=-10.032, Occupation=2, Symmetry=b2
CubeName=azulene_MO_28, OrbitalName=HOMO-6, OrbitalEnergy=-9.965, Occupation=2, Symmetry=a1
CubeName=azulene_MO_29, OrbitalName=HOMO-5, OrbitalEnergy=-9.547, Occupation=2, Symmetry=b2
CubeName=azulene_MO_30, OrbitalName=HOMO-4, OrbitalEnergy=-8.835, Occupation=2, Symmetry=a1
CubeName=azulene_MO_31, OrbitalName=HOMO-3, OrbitalEnergy=-8.813, Occupation=2, Symmetry=b1
CubeName=azulene_MO_32, OrbitalName=HOMO-2, OrbitalEnergy=-7.997, Occupation=2, Symmetry=a2
CubeName=azulene_MO_33, OrbitalName=HOMO-1, OrbitalEnergy=-6.103, Occupation=2, Symmetry=b1
CubeName=azulene_MO_34, OrbitalName=HOMO, OrbitalEnergy=-5.052, Occupation=2, Symmetry=a2
CubeName=azulene_MO_35, OrbitalName=LUMO, OrbitalEnergy=-2.117, Occupation=0, Symmetry=b1
CubeName=azulene_MO_36, OrbitalName=LUMO+1, OrbitalEnergy=-1.223, Occupation=0, Symmetry=a2
CubeName=azulene_MO_37, OrbitalName=LUMO+2, OrbitalEnergy=2.092, Occupation=0, Symmetry=a1
CubeName=azulene_MO_38, OrbitalName=LUMO+3, OrbitalEnergy=2.173, Occupation=0, Symmetry=b1
moleculeID=198
ShortName=azulene, FullName=azulene, Formula=C10H8, Orientation=zy, Charge=0, MagneticMoment=0, IP=4.59, EA=2.47, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/azulene/charge0mult1/
CubeName=azulene_MO_23, OrbitalName=HOMO-11, OrbitalEnergy=-10.786, Occupation=2, Symmetry=b2
CubeName=azulene_MO_24, OrbitalName=HOMO-10, OrbitalEnergy=-9.639, Occupation=2, Symmetry=b2
CubeName=azulene_MO_25, OrbitalName=HOMO-9, OrbitalEnergy=-9.301, Occupation=2, Symmetry=a1
CubeName=azulene_MO_26, OrbitalName=HOMO-8, OrbitalEnergy=-9.295, Occupation=2, Symmetry=b1
CubeName=azulene_MO_27, OrbitalName=HOMO-7, OrbitalEnergy=-8.844, Occupation=2, Symmetry=b2
CubeName=azulene_MO_28, OrbitalName=HOMO-6, OrbitalEnergy=-8.750, Occupation=2, Symmetry=a1
CubeName=azulene_MO_29, OrbitalName=HOMO-5, OrbitalEnergy=-8.356, Occupation=2, Symmetry=b2
CubeName=azulene_MO_30, OrbitalName=HOMO-4, OrbitalEnergy=-7.896, Occupation=2, Symmetry=b1
CubeName=azulene_MO_31, OrbitalName=HOMO-3, OrbitalEnergy=-7.727, Occupation=2, Symmetry=a1
CubeName=azulene_MO_32, OrbitalName=HOMO-2, OrbitalEnergy=-7.182, Occupation=2, Symmetry=a2
CubeName=azulene_MO_33, OrbitalName=HOMO-1, OrbitalEnergy=-5.604, Occupation=2, Symmetry=b1
CubeName=azulene_MO_34, OrbitalName=HOMO, OrbitalEnergy=-4.589, Occupation=2, Symmetry=a2
CubeName=azulene_MO_35, OrbitalName=LUMO, OrbitalEnergy=-2.467, Occupation=0, Symmetry=b1
CubeName=azulene_MO_36, OrbitalName=LUMO+1, OrbitalEnergy=-1.585, Occupation=0, Symmetry=a2
CubeName=azulene_MO_37, OrbitalName=LUMO+2, OrbitalEnergy=1.373, Occupation=0, Symmetry=b1
CubeName=azulene_MO_38, OrbitalName=LUMO+3, OrbitalEnergy=1.543, Occupation=0, Symmetry=a1
moleculeID=199
ShortName=indigo, FullName=indigo, Formula=C16H10N2O2, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.26, EA=2.76, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/indigo/charge0mult1/
CubeName=indigo_MO_57, OrbitalName=HOMO-11, OrbitalEnergy=-10.073, Occupation=2, Symmetry=au
CubeName=indigo_MO_58, OrbitalName=HOMO-10, OrbitalEnergy=-9.790, Occupation=2, Symmetry=ag
CubeName=indigo_MO_59, OrbitalName=HOMO-9, OrbitalEnergy=-9.787, Occupation=2, Symmetry=bu
CubeName=indigo_MO_60, OrbitalName=HOMO-8, OrbitalEnergy=-9.728, Occupation=2, Symmetry=au
CubeName=indigo_MO_61, OrbitalName=HOMO-7, OrbitalEnergy=-9.271, Occupation=2, Symmetry=bg
CubeName=indigo_MO_62, OrbitalName=HOMO-6, OrbitalEnergy=-7.386, Occupation=2, Symmetry=au
CubeName=indigo_MO_63, OrbitalName=HOMO-5, OrbitalEnergy=-7.293, Occupation=2, Symmetry=bu
CubeName=indigo_MO_64, OrbitalName=HOMO-4, OrbitalEnergy=-7.208, Occupation=2, Symmetry=bg
CubeName=indigo_MO_65, OrbitalName=HOMO-3, OrbitalEnergy=-7.134, Occupation=2, Symmetry=au
CubeName=indigo_MO_66, OrbitalName=HOMO-2, OrbitalEnergy=-6.798, Occupation=2, Symmetry=ag
CubeName=indigo_MO_67, OrbitalName=HOMO-1, OrbitalEnergy=-6.260, Occupation=2, Symmetry=bg
CubeName=indigo_MO_68, OrbitalName=HOMO, OrbitalEnergy=-5.259, Occupation=2, Symmetry=au
CubeName=indigo_MO_69, OrbitalName=LUMO, OrbitalEnergy=-2.762, Occupation=0, Symmetry=bg
CubeName=indigo_MO_70, OrbitalName=LUMO+1, OrbitalEnergy=-1.096, Occupation=0, Symmetry=au
CubeName=indigo_MO_71, OrbitalName=LUMO+2, OrbitalEnergy=-0.148, Occupation=0, Symmetry=bg
CubeName=indigo_MO_72, OrbitalName=LUMO+3, OrbitalEnergy=0.271, Occupation=0, Symmetry=au
moleculeID=200
ShortName=indigo, FullName=indigo, Formula=C16H10N2O2, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.61, EA=3.30, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/indigo/charge0mult1/
CubeName=indigo_MO_57, OrbitalName=HOMO-11, OrbitalEnergy=-8.884, Occupation=2, Symmetry=ag
CubeName=indigo_MO_58, OrbitalName=HOMO-10, OrbitalEnergy=-8.600, Occupation=2, Symmetry=au
CubeName=indigo_MO_59, OrbitalName=HOMO-9, OrbitalEnergy=-8.474, Occupation=2, Symmetry=bu
CubeName=indigo_MO_60, OrbitalName=HOMO-8, OrbitalEnergy=-8.472, Occupation=2, Symmetry=ag
CubeName=indigo_MO_61, OrbitalName=HOMO-7, OrbitalEnergy=-8.204, Occupation=2, Symmetry=bg
CubeName=indigo_MO_62, OrbitalName=HOMO-6, OrbitalEnergy=-6.557, Occupation=2, Symmetry=au
CubeName=indigo_MO_63, OrbitalName=HOMO-5, OrbitalEnergy=-6.405, Occupation=2, Symmetry=bg
CubeName=indigo_MO_64, OrbitalName=HOMO-4, OrbitalEnergy=-6.358, Occupation=2, Symmetry=au
CubeName=indigo_MO_65, OrbitalName=HOMO-3, OrbitalEnergy=-5.889, Occupation=2, Symmetry=bu
CubeName=indigo_MO_66, OrbitalName=HOMO-2, OrbitalEnergy=-5.525, Occupation=2, Symmetry=bg
CubeName=indigo_MO_67, OrbitalName=HOMO-1, OrbitalEnergy=-5.459, Occupation=2, Symmetry=ag
CubeName=indigo_MO_68, OrbitalName=HOMO, OrbitalEnergy=-4.614, Occupation=2, Symmetry=au
CubeName=indigo_MO_69, OrbitalName=LUMO, OrbitalEnergy=-3.301, Occupation=0, Symmetry=bg
CubeName=indigo_MO_70, OrbitalName=LUMO+1, OrbitalEnergy=-1.787, Occupation=0, Symmetry=au
CubeName=indigo_MO_71, OrbitalName=LUMO+2, OrbitalEnergy=-0.923, Occupation=0, Symmetry=bg
CubeName=indigo_MO_72, OrbitalName=LUMO+3, OrbitalEnergy=-0.503, Occupation=0, Symmetry=au
moleculeID=201
ShortName=indigo, FullName=indigo, Formula=C16H10N2O2, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.13, EA=3.05, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/indigo/charge0mult1/
CubeName=indigo_MO_57, OrbitalName=HOMO-11, OrbitalEnergy=-10.050, Occupation=2, Symmetry=au
CubeName=indigo_MO_58, OrbitalName=HOMO-10, OrbitalEnergy=-9.703, Occupation=2, Symmetry=au
CubeName=indigo_MO_59, OrbitalName=HOMO-9, OrbitalEnergy=-9.683, Occupation=2, Symmetry=ag
CubeName=indigo_MO_60, OrbitalName=HOMO-8, OrbitalEnergy=-9.680, Occupation=2, Symmetry=bu
CubeName=indigo_MO_61, OrbitalName=HOMO-7, OrbitalEnergy=-9.232, Occupation=2, Symmetry=bg
CubeName=indigo_MO_62, OrbitalName=HOMO-6, OrbitalEnergy=-7.294, Occupation=2, Symmetry=au
CubeName=indigo_MO_63, OrbitalName=HOMO-5, OrbitalEnergy=-7.254, Occupation=2, Symmetry=bu
CubeName=indigo_MO_64, OrbitalName=HOMO-4, OrbitalEnergy=-7.116, Occupation=2, Symmetry=bg
CubeName=indigo_MO_65, OrbitalName=HOMO-3, OrbitalEnergy=-7.046, Occupation=2, Symmetry=au
CubeName=indigo_MO_66, OrbitalName=HOMO-2, OrbitalEnergy=-6.734, Occupation=2, Symmetry=ag
CubeName=indigo_MO_67, OrbitalName=HOMO-1, OrbitalEnergy=-6.154, Occupation=2, Symmetry=bg
CubeName=indigo_MO_68, OrbitalName=HOMO, OrbitalEnergy=-5.129, Occupation=2, Symmetry=au
CubeName=indigo_MO_69, OrbitalName=LUMO, OrbitalEnergy=-3.054, Occupation=0, Symmetry=bg
CubeName=indigo_MO_70, OrbitalName=LUMO+1, OrbitalEnergy=-1.371, Occupation=0, Symmetry=au
CubeName=indigo_MO_71, OrbitalName=LUMO+2, OrbitalEnergy=-0.406, Occupation=0, Symmetry=bg
CubeName=indigo_MO_72, OrbitalName=LUMO+3, OrbitalEnergy=0.020, Occupation=0, Symmetry=au
moleculeID=202
ShortName=NiTPP, FullName=Ni-tetraphenyl-porphyrine, Formula=NiC44H28N4, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.97, EA=2.31, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/NiTPP/charge0mult1/
CubeName=NiTPP_MO_163, OrbitalName=HOMO-11, OrbitalEnergy=-6.723, Occupation=2, Symmetry=e+
CubeName=NiTPP_MO_164, OrbitalName=HOMO-10, OrbitalEnergy=-6.723, Occupation=2, Symmetry=e+
CubeName=NiTPP_MO_165, OrbitalName=HOMO-9, OrbitalEnergy=-6.673, Occupation=2, Symmetry=b
CubeName=NiTPP_MO_166, OrbitalName=HOMO-8, OrbitalEnergy=-6.632, Occupation=2, Symmetry=a
CubeName=NiTPP_MO_167, OrbitalName=HOMO-7, OrbitalEnergy=-6.593, Occupation=2, Symmetry=e+
CubeName=NiTPP_MO_168, OrbitalName=HOMO-6, OrbitalEnergy=-6.593, Occupation=2, Symmetry=e+
CubeName=NiTPP_MO_169, OrbitalName=HOMO-5, OrbitalEnergy=-6.404, Occupation=2, Symmetry=b
CubeName=NiTPP_MO_170, OrbitalName=HOMO-4, OrbitalEnergy=-5.869, Occupation=2, Symmetry=a
CubeName=NiTPP_MO_171, OrbitalName=HOMO-3, OrbitalEnergy=-5.701, Occupation=2, Symmetry=e+
CubeName=NiTPP_MO_172, OrbitalName=HOMO-2, OrbitalEnergy=-5.701, Occupation=2, Symmetry=e+
CubeName=NiTPP_MO_173, OrbitalName=HOMO-1, OrbitalEnergy=-4.978, Occupation=2, Symmetry=a
CubeName=NiTPP_MO_174, OrbitalName=HOMO, OrbitalEnergy=-4.974, Occupation=2, Symmetry=a
CubeName=NiTPP_MO_175, OrbitalName=LUMO, OrbitalEnergy=-2.307, Occupation=0, Symmetry=e+
CubeName=NiTPP_MO_176, OrbitalName=LUMO+1, OrbitalEnergy=-2.307, Occupation=0, Symmetry=e+
CubeName=NiTPP_MO_177, OrbitalName=LUMO+2, OrbitalEnergy=-1.134, Occupation=0, Symmetry=b
CubeName=NiTPP_MO_178, OrbitalName=LUMO+3, OrbitalEnergy=-0.694, Occupation=0, Symmetry=b
moleculeID=203
ShortName=NiTPP, FullName=Ni-tetraphenyl-porphyrine, Formula=NiC44H28N4, Orientation=xy, Charge=0, MagneticMoment=0, IP=5.09, EA=2.02, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/NiTPP/charge0mult1/
CubeName=NiTPP_MO_163, OrbitalName=HOMO-11, OrbitalEnergy=-6.824, Occupation=2, Symmetry=e+
CubeName=NiTPP_MO_164, OrbitalName=HOMO-10, OrbitalEnergy=-6.824, Occupation=2, Symmetry=e+
CubeName=NiTPP_MO_165, OrbitalName=HOMO-9, OrbitalEnergy=-6.771, Occupation=2, Symmetry=b
CubeName=NiTPP_MO_166, OrbitalName=HOMO-8, OrbitalEnergy=-6.736, Occupation=2, Symmetry=a
CubeName=NiTPP_MO_167, OrbitalName=HOMO-7, OrbitalEnergy=-6.694, Occupation=2, Symmetry=e+
CubeName=NiTPP_MO_168, OrbitalName=HOMO-6, OrbitalEnergy=-6.694, Occupation=2, Symmetry=e+
CubeName=NiTPP_MO_169, OrbitalName=HOMO-5, OrbitalEnergy=-6.500, Occupation=2, Symmetry=b
CubeName=NiTPP_MO_170, OrbitalName=HOMO-4, OrbitalEnergy=-5.860, Occupation=2, Symmetry=a
CubeName=NiTPP_MO_171, OrbitalName=HOMO-3, OrbitalEnergy=-5.722, Occupation=2, Symmetry=e+
CubeName=NiTPP_MO_172, OrbitalName=HOMO-2, OrbitalEnergy=-5.722, Occupation=2, Symmetry=e+
CubeName=NiTPP_MO_173, OrbitalName=HOMO-1, OrbitalEnergy=-5.101, Occupation=2, Symmetry=a
CubeName=NiTPP_MO_174, OrbitalName=HOMO, OrbitalEnergy=-5.090, Occupation=2, Symmetry=a
CubeName=NiTPP_MO_175, OrbitalName=LUMO, OrbitalEnergy=-2.016, Occupation=0, Symmetry=e+
CubeName=NiTPP_MO_176, OrbitalName=LUMO+1, OrbitalEnergy=-2.016, Occupation=0, Symmetry=e+
CubeName=NiTPP_MO_177, OrbitalName=LUMO+2, OrbitalEnergy=-1.083, Occupation=0, Symmetry=b
CubeName=NiTPP_MO_178, OrbitalName=LUMO+3, OrbitalEnergy=-0.422, Occupation=0, Symmetry=b
moleculeID=204
ShortName=NiTPP, FullName=Ni-tetraphenyl-porphyrine, Formula=NiC44H28N4, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.31, EA=2.71, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/NiTPP/charge0mult1/
CubeName=NiTPP_MO_163, OrbitalName=HOMO-11, OrbitalEnergy=-6.047, Occupation=2, Symmetry=e+
CubeName=NiTPP_MO_164, OrbitalName=HOMO-10, OrbitalEnergy=-6.033, Occupation=2, Symmetry=b
CubeName=NiTPP_MO_165, OrbitalName=HOMO-9, OrbitalEnergy=-5.980, Occupation=2, Symmetry=a
CubeName=NiTPP_MO_166, OrbitalName=HOMO-8, OrbitalEnergy=-5.954, Occupation=2, Symmetry=e+
CubeName=NiTPP_MO_167, OrbitalName=HOMO-7, OrbitalEnergy=-5.954, Occupation=2, Symmetry=e+
CubeName=NiTPP_MO_168, OrbitalName=HOMO-6, OrbitalEnergy=-5.706, Occupation=2, Symmetry=b
CubeName=NiTPP_MO_169, OrbitalName=HOMO-5, OrbitalEnergy=-5.543, Occupation=2, Symmetry=b
CubeName=NiTPP_MO_170, OrbitalName=HOMO-4, OrbitalEnergy=-4.701, Occupation=2, Symmetry=a
CubeName=NiTPP_MO_171, OrbitalName=HOMO-3, OrbitalEnergy=-4.628, Occupation=2, Symmetry=a
CubeName=NiTPP_MO_172, OrbitalName=HOMO-2, OrbitalEnergy=-4.382, Occupation=2, Symmetry=a
CubeName=NiTPP_MO_173, OrbitalName=HOMO-1, OrbitalEnergy=-4.310, Occupation=2, Symmetry=e+
CubeName=NiTPP_MO_174, OrbitalName=HOMO, OrbitalEnergy=-4.310, Occupation=2, Symmetry=e+
CubeName=NiTPP_MO_175, OrbitalName=LUMO, OrbitalEnergy=-2.711, Occupation=0, Symmetry=b
CubeName=NiTPP_MO_176, OrbitalName=LUMO+1, OrbitalEnergy=-2.467, Occupation=0, Symmetry=e+
CubeName=NiTPP_MO_177, OrbitalName=LUMO+2, OrbitalEnergy=-2.467, Occupation=0, Symmetry=e+
CubeName=NiTPP_MO_178, OrbitalName=LUMO+3, OrbitalEnergy=-1.178, Occupation=0, Symmetry=b
moleculeID=205
ShortName=NiTPPfuse4, FullName=Ni-tetraphenyl-porphyrine-dehyd4, Formula=NiC44H20N4, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.63, EA=2.79, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/NiTPPfuse4/charge0mult1/
CubeName=NiTPPfuse4_MO_159, OrbitalName=HOMO-11, OrbitalEnergy=-6.933, Occupation=2, Symmetry=e+
CubeName=NiTPPfuse4_MO_160, OrbitalName=HOMO-10, OrbitalEnergy=-6.933, Occupation=2, Symmetry=e+
CubeName=NiTPPfuse4_MO_161, OrbitalName=HOMO-9, OrbitalEnergy=-6.748, Occupation=2, Symmetry=b
CubeName=NiTPPfuse4_MO_162, OrbitalName=HOMO-8, OrbitalEnergy=-6.570, Occupation=2, Symmetry=a
CubeName=NiTPPfuse4_MO_163, OrbitalName=HOMO-7, OrbitalEnergy=-6.365, Occupation=2, Symmetry=e+
CubeName=NiTPPfuse4_MO_164, OrbitalName=HOMO-6, OrbitalEnergy=-6.365, Occupation=2, Symmetry=e+
CubeName=NiTPPfuse4_MO_165, OrbitalName=HOMO-5, OrbitalEnergy=-6.203, Occupation=2, Symmetry=a
CubeName=NiTPPfuse4_MO_166, OrbitalName=HOMO-4, OrbitalEnergy=-5.870, Occupation=2, Symmetry=b
CubeName=NiTPPfuse4_MO_167, OrbitalName=HOMO-3, OrbitalEnergy=-5.593, Occupation=2, Symmetry=e+
CubeName=NiTPPfuse4_MO_168, OrbitalName=HOMO-2, OrbitalEnergy=-5.593, Occupation=2, Symmetry=e+
CubeName=NiTPPfuse4_MO_169, OrbitalName=HOMO-1, OrbitalEnergy=-5.532, Occupation=2, Symmetry=a
CubeName=NiTPPfuse4_MO_170, OrbitalName=HOMO, OrbitalEnergy=-4.633, Occupation=2, Symmetry=a
CubeName=NiTPPfuse4_MO_171, OrbitalName=LUMO, OrbitalEnergy=-2.791, Occupation=0, Symmetry=e+
CubeName=NiTPPfuse4_MO_172, OrbitalName=LUMO+1, OrbitalEnergy=-2.791, Occupation=0, Symmetry=e+
CubeName=NiTPPfuse4_MO_173, OrbitalName=LUMO+2, OrbitalEnergy=-2.037, Occupation=0, Symmetry=b
CubeName=NiTPPfuse4_MO_174, OrbitalName=LUMO+3, OrbitalEnergy=-1.244, Occupation=0, Symmetry=b
moleculeID=206
ShortName=NiTPPfuse4, FullName=Ni-tetraphenyl-porphyrine-dehyd4, Formula=NiC44H20N4, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.28, EA=3.21, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/NiTPPfuse4/charge0mult1/
CubeName=NiTPPfuse4_MO_159, OrbitalName=HOMO-11, OrbitalEnergy=-6.086, Occupation=2, Symmetry=e+
CubeName=NiTPPfuse4_MO_160, OrbitalName=HOMO-10, OrbitalEnergy=-6.027, Occupation=2, Symmetry=b
CubeName=NiTPPfuse4_MO_161, OrbitalName=HOMO-9, OrbitalEnergy=-5.984, Occupation=2, Symmetry=b
CubeName=NiTPPfuse4_MO_162, OrbitalName=HOMO-8, OrbitalEnergy=-5.891, Occupation=2, Symmetry=a
CubeName=NiTPPfuse4_MO_163, OrbitalName=HOMO-7, OrbitalEnergy=-5.377, Occupation=2, Symmetry=e+
CubeName=NiTPPfuse4_MO_164, OrbitalName=HOMO-6, OrbitalEnergy=-5.377, Occupation=2, Symmetry=e+
CubeName=NiTPPfuse4_MO_165, OrbitalName=HOMO-5, OrbitalEnergy=-5.236, Occupation=2, Symmetry=b
CubeName=NiTPPfuse4_MO_166, OrbitalName=HOMO-4, OrbitalEnergy=-5.095, Occupation=2, Symmetry=a
CubeName=NiTPPfuse4_MO_167, OrbitalName=HOMO-3, OrbitalEnergy=-4.849, Occupation=2, Symmetry=a
CubeName=NiTPPfuse4_MO_168, OrbitalName=HOMO-2, OrbitalEnergy=-4.668, Occupation=2, Symmetry=e+
CubeName=NiTPPfuse4_MO_169, OrbitalName=HOMO-1, OrbitalEnergy=-4.668, Occupation=2, Symmetry=e+
CubeName=NiTPPfuse4_MO_170, OrbitalName=HOMO, OrbitalEnergy=-4.279, Occupation=2, Symmetry=a
CubeName=NiTPPfuse4_MO_171, OrbitalName=LUMO, OrbitalEnergy=-3.211, Occupation=0, Symmetry=e+
CubeName=NiTPPfuse4_MO_172, OrbitalName=LUMO+1, OrbitalEnergy=-3.211, Occupation=0, Symmetry=e+
CubeName=NiTPPfuse4_MO_173, OrbitalName=LUMO+2, OrbitalEnergy=-2.945, Occupation=0, Symmetry=b
CubeName=NiTPPfuse4_MO_174, OrbitalName=LUMO+3, OrbitalEnergy=-2.651, Occupation=0, Symmetry=b
moleculeID=207
ShortName=2P, FullName=biphenyl, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.27, EA=1.60, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/2P/charge0mult1/
CubeName=2P_MO_30, OrbitalName=HOMO-11, OrbitalEnergy=-10.086, Occupation=2, Symmetry=ag
CubeName=2P_MO_31, OrbitalName=HOMO-10, OrbitalEnergy=-9.724, Occupation=2, Symmetry=b1g
CubeName=2P_MO_32, OrbitalName=HOMO-9, OrbitalEnergy=-9.245, Occupation=2, Symmetry=b1u
CubeName=2P_MO_33, OrbitalName=HOMO-8, OrbitalEnergy=-8.513, Occupation=2, Symmetry=b3g
CubeName=2P_MO_34, OrbitalName=HOMO-7, OrbitalEnergy=-8.500, Occupation=2, Symmetry=b2u
CubeName=2P_MO_35, OrbitalName=HOMO-6, OrbitalEnergy=-8.345, Occupation=2, Symmetry=b3u
CubeName=2P_MO_36, OrbitalName=HOMO-5, OrbitalEnergy=-7.939, Occupation=2, Symmetry=ag
CubeName=2P_MO_37, OrbitalName=HOMO-4, OrbitalEnergy=-7.609, Occupation=2, Symmetry=b1g
CubeName=2P_MO_38, OrbitalName=HOMO-3, OrbitalEnergy=-6.802, Occupation=2, Symmetry=b1u
CubeName=2P_MO_39, OrbitalName=HOMO-2, OrbitalEnergy=-6.079, Occupation=2, Symmetry=b2g
CubeName=2P_MO_40, OrbitalName=HOMO-1, OrbitalEnergy=-5.936, Occupation=2, Symmetry=au
CubeName=2P_MO_41, OrbitalName=HOMO, OrbitalEnergy=-5.268, Occupation=2, Symmetry=b3g
CubeName=2P_MO_42, OrbitalName=LUMO, OrbitalEnergy=-1.598, Occupation=0, Symmetry=b1u
CubeName=2P_MO_43, OrbitalName=LUMO+1, OrbitalEnergy=-0.961, Occupation=0, Symmetry=b2g
CubeName=2P_MO_44, OrbitalName=LUMO+2, OrbitalEnergy=-0.492, Occupation=0, Symmetry=au
CubeName=2P_MO_45, OrbitalName=LUMO+3, OrbitalEnergy=0.238, Occupation=0, Symmetry=b3g
moleculeID=208
ShortName=F16FePc, FullName=Fluorinated-Fe-phthalocyanine, Formula=FeC32F16N8, Orientation=xy, Charge=0, MagneticMoment=2, IP=5.23, EA=4.87, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/F16FePc/charge0mult3/
CubeName=F16FePc_MO_alpha_199, OrbitalName=HOMO-11alpha, OrbitalEnergy=-7.727, Occupation=1, Symmetry=eg
CubeName=F16FePc_MO_alpha_200, OrbitalName=HOMO-10alpha, OrbitalEnergy=-7.725, Occupation=1, Symmetry=a2u
CubeName=F16FePc_MO_alpha_201, OrbitalName=HOMO-9alpha, OrbitalEnergy=-7.465, Occupation=1, Symmetry=a2u
CubeName=F16FePc_MO_alpha_202, OrbitalName=HOMO-8alpha, OrbitalEnergy=-7.445, Occupation=1, Symmetry=b2u
CubeName=F16FePc_MO_alpha_203, OrbitalName=HOMO-7alpha, OrbitalEnergy=-7.407, Occupation=1, Symmetry=eg
CubeName=F16FePc_MO_alpha_204, OrbitalName=HOMO-6alpha, OrbitalEnergy=-7.407, Occupation=1, Symmetry=eg
CubeName=F16FePc_MO_alpha_205, OrbitalName=HOMO-5alpha, OrbitalEnergy=-7.394, Occupation=1, Symmetry=b1u
CubeName=F16FePc_MO_alpha_206, OrbitalName=HOMO-4alpha, OrbitalEnergy=-6.997, Occupation=1, Symmetry=a1g
CubeName=F16FePc_MO_alpha_207, OrbitalName=HOMO-3alpha, OrbitalEnergy=-6.443, Occupation=1, Symmetry=b2g
CubeName=F16FePc_MO_alpha_208, OrbitalName=HOMO-2alpha, OrbitalEnergy=-5.892, Occupation=1, Symmetry=a1u
CubeName=F16FePc_MO_alpha_209, OrbitalName=HOMO-1alpha, OrbitalEnergy=-5.574, Occupation=1, Symmetry=eg
CubeName=F16FePc_MO_alpha_210, OrbitalName=HOMOalpha, OrbitalEnergy=-5.574, Occupation=1, Symmetry=eg
CubeName=F16FePc_MO_alpha_211, OrbitalName=LUMOalpha, OrbitalEnergy=-3.279, Occupation=0, Symmetry=eg
CubeName=F16FePc_MO_alpha_212, OrbitalName=LUMO+1alpha, OrbitalEnergy=-3.279, Occupation=0, Symmetry=eg
CubeName=F16FePc_MO_alpha_213, OrbitalName=LUMO+2alpha, OrbitalEnergy=-1.942, Occupation=0, Symmetry=b1u
CubeName=F16FePc_MO_alpha_214, OrbitalName=LUMO+3alpha, OrbitalEnergy=-1.639, Occupation=0, Symmetry=b2u
CubeName=F16FePc_MO_beta_197, OrbitalName=HOMO-11beta, OrbitalEnergy=-7.848, Occupation=1, Symmetry=a1u
CubeName=F16FePc_MO_beta_198, OrbitalName=HOMO-10beta, OrbitalEnergy=-7.805, Occupation=1, Symmetry=a2u
CubeName=F16FePc_MO_beta_199, OrbitalName=HOMO-9beta, OrbitalEnergy=-7.684, Occupation=1, Symmetry=eg
CubeName=F16FePc_MO_beta_200, OrbitalName=HOMO-8beta, OrbitalEnergy=-7.684, Occupation=1, Symmetry=eg
CubeName=F16FePc_MO_beta_201, OrbitalName=HOMO-7beta, OrbitalEnergy=-7.508, Occupation=1, Symmetry=a2u
CubeName=F16FePc_MO_beta_202, OrbitalName=HOMO-6beta, OrbitalEnergy=-7.450, Occupation=1, Symmetry=b2u
CubeName=F16FePc_MO_beta_203, OrbitalName=HOMO-5beta, OrbitalEnergy=-7.297, Occupation=1, Symmetry=eg
CubeName=F16FePc_MO_beta_204, OrbitalName=HOMO-4beta, OrbitalEnergy=-7.297, Occupation=1, Symmetry=eg
CubeName=F16FePc_MO_beta_205, OrbitalName=HOMO-3beta, OrbitalEnergy=-7.271, Occupation=1, Symmetry=b1u
CubeName=F16FePc_MO_beta_206, OrbitalName=HOMO-2beta, OrbitalEnergy=-5.889, Occupation=1, Symmetry=b2g
CubeName=F16FePc_MO_beta_207, OrbitalName=HOMO-1beta, OrbitalEnergy=-5.225, Occupation=1, Symmetry=eg
CubeName=F16FePc_MO_beta_208, OrbitalName=HOMObeta, OrbitalEnergy=-5.225, Occupation=1, Symmetry=eg
CubeName=F16FePc_MO_beta_209, OrbitalName=LUMObeta, OrbitalEnergy=-4.872, Occupation=0, Symmetry=a1u
CubeName=F16FePc_MO_beta_210, OrbitalName=LUMO+1beta, OrbitalEnergy=-3.040, Occupation=0, Symmetry=eg
CubeName=F16FePc_MO_beta_211, OrbitalName=LUMO+2beta, OrbitalEnergy=-3.040, Occupation=0, Symmetry=eg
CubeName=F16FePc_MO_beta_212, OrbitalName=LUMO+3beta, OrbitalEnergy=-1.855, Occupation=0, Symmetry=b1u
moleculeID=209
ShortName=CoTPP, FullName=Co-tetraphenyl-porphyrine, Formula=CoC44H28N4, Orientation=xy, Charge=0, MagneticMoment=1, IP=5.06, EA=1.97, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=32, PathToCubefiles=B3LYP/CoTPP/charge0mult2/
CubeName=CoTPP_MO_alpha_163, OrbitalName=HOMO-11alpha, OrbitalEnergy=-6.845, Occupation=1, Symmetry=a
CubeName=CoTPP_MO_alpha_164, OrbitalName=HOMO-10alpha, OrbitalEnergy=-6.810, Occupation=1, Symmetry=e+
CubeName=CoTPP_MO_alpha_165, OrbitalName=HOMO-9alpha, OrbitalEnergy=-6.810, Occupation=1, Symmetry=e+
CubeName=CoTPP_MO_alpha_166, OrbitalName=HOMO-8alpha, OrbitalEnergy=-6.753, Occupation=1, Symmetry=b
CubeName=CoTPP_MO_alpha_167, OrbitalName=HOMO-7alpha, OrbitalEnergy=-6.718, Occupation=1, Symmetry=a
CubeName=CoTPP_MO_alpha_168, OrbitalName=HOMO-6alpha, OrbitalEnergy=-6.676, Occupation=1, Symmetry=e+
CubeName=CoTPP_MO_alpha_169, OrbitalName=HOMO-5alpha, OrbitalEnergy=-6.676, Occupation=1, Symmetry=e+
CubeName=CoTPP_MO_alpha_170, OrbitalName=HOMO-4alpha, OrbitalEnergy=-6.465, Occupation=1, Symmetry=b
CubeName=CoTPP_MO_alpha_171, OrbitalName=HOMO-3alpha, OrbitalEnergy=-5.705, Occupation=1, Symmetry=e+
CubeName=CoTPP_MO_alpha_172, OrbitalName=HOMO-2alpha, OrbitalEnergy=-5.705, Occupation=1, Symmetry=e+
CubeName=CoTPP_MO_alpha_173, OrbitalName=HOMO-1alpha, OrbitalEnergy=-5.072, Occupation=1, Symmetry=a
CubeName=CoTPP_MO_alpha_174, OrbitalName=HOMOalpha, OrbitalEnergy=-5.058, Occupation=1, Symmetry=a
CubeName=CoTPP_MO_alpha_175, OrbitalName=LUMOalpha, OrbitalEnergy=-1.971, Occupation=0, Symmetry=e+
CubeName=CoTPP_MO_alpha_176, OrbitalName=LUMO+1alpha, OrbitalEnergy=-1.971, Occupation=0, Symmetry=e+
CubeName=CoTPP_MO_alpha_177, OrbitalName=LUMO+2alpha, OrbitalEnergy=-0.410, Occupation=0, Symmetry=b
CubeName=CoTPP_MO_alpha_178, OrbitalName=LUMO+3alpha, OrbitalEnergy=-0.376, Occupation=0, Symmetry=b
CubeName=CoTPP_MO_beta_162, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.805, Occupation=1, Symmetry=e+
CubeName=CoTPP_MO_beta_163, OrbitalName=HOMO-10beta, OrbitalEnergy=-6.805, Occupation=1, Symmetry=e+
CubeName=CoTPP_MO_beta_164, OrbitalName=HOMO-9beta, OrbitalEnergy=-6.754, Occupation=1, Symmetry=b
CubeName=CoTPP_MO_beta_165, OrbitalName=HOMO-8beta, OrbitalEnergy=-6.718, Occupation=1, Symmetry=a
CubeName=CoTPP_MO_beta_166, OrbitalName=HOMO-7beta, OrbitalEnergy=-6.675, Occupation=1, Symmetry=e+
CubeName=CoTPP_MO_beta_167, OrbitalName=HOMO-6beta, OrbitalEnergy=-6.675, Occupation=1, Symmetry=e+
CubeName=CoTPP_MO_beta_168, OrbitalName=HOMO-5beta, OrbitalEnergy=-6.473, Occupation=1, Symmetry=b
CubeName=CoTPP_MO_beta_169, OrbitalName=HOMO-4beta, OrbitalEnergy=-6.231, Occupation=1, Symmetry=b
CubeName=CoTPP_MO_beta_170, OrbitalName=HOMO-3beta, OrbitalEnergy=-5.359, Occupation=1, Symmetry=e+
CubeName=CoTPP_MO_beta_171, OrbitalName=HOMO-2beta, OrbitalEnergy=-5.359, Occupation=1, Symmetry=e+
CubeName=CoTPP_MO_beta_172, OrbitalName=HOMO-1beta, OrbitalEnergy=-5.070, Occupation=1, Symmetry=a
CubeName=CoTPP_MO_beta_173, OrbitalName=HOMObeta, OrbitalEnergy=-5.069, Occupation=1, Symmetry=a
CubeName=CoTPP_MO_beta_174, OrbitalName=LUMObeta, OrbitalEnergy=-1.958, Occupation=0, Symmetry=e+
CubeName=CoTPP_MO_beta_175, OrbitalName=LUMO+1beta, OrbitalEnergy=-1.958, Occupation=0, Symmetry=e+
CubeName=CoTPP_MO_beta_176, OrbitalName=LUMO+2beta, OrbitalEnergy=-1.201, Occupation=0, Symmetry=a
CubeName=CoTPP_MO_beta_177, OrbitalName=LUMO+3beta, OrbitalEnergy=-0.391, Occupation=0, Symmetry=b
moleculeID=210
ShortName=C60, FullName=C60, Formula=C60, Orientation=xy, Charge=0, MagneticMoment=0, IP=6.03, EA=3.05, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/C60/charge0mult1/
CubeName=C60_MO_169, OrbitalName=HOMO-11, OrbitalEnergy=-7.383, Occupation=2, Symmetry=a"
CubeName=C60_MO_170, OrbitalName=HOMO-10, OrbitalEnergy=-7.383, Occupation=2, Symmetry=a'
CubeName=C60_MO_171, OrbitalName=HOMO-9, OrbitalEnergy=-7.355, Occupation=2, Symmetry=a'
CubeName=C60_MO_172, OrbitalName=HOMO-8, OrbitalEnergy=-7.355, Occupation=2, Symmetry=a"
CubeName=C60_MO_173, OrbitalName=HOMO-7, OrbitalEnergy=-7.355, Occupation=2, Symmetry=a'
CubeName=C60_MO_174, OrbitalName=HOMO-6, OrbitalEnergy=-7.355, Occupation=2, Symmetry=a"
CubeName=C60_MO_175, OrbitalName=HOMO-5, OrbitalEnergy=-7.355, Occupation=2, Symmetry=a'
CubeName=C60_MO_176, OrbitalName=HOMO-4, OrbitalEnergy=-6.030, Occupation=2, Symmetry=a"
CubeName=C60_MO_177, OrbitalName=HOMO-3, OrbitalEnergy=-6.030, Occupation=2, Symmetry=a'
CubeName=C60_MO_178, OrbitalName=HOMO-2, OrbitalEnergy=-6.030, Occupation=2, Symmetry=a"
CubeName=C60_MO_179, OrbitalName=HOMO-1, OrbitalEnergy=-6.030, Occupation=2, Symmetry=a'
CubeName=C60_MO_180, OrbitalName=HOMO, OrbitalEnergy=-6.030, Occupation=2, Symmetry=a"
CubeName=C60_MO_181, OrbitalName=LUMO, OrbitalEnergy=-3.047, Occupation=0, Symmetry=a'
CubeName=C60_MO_182, OrbitalName=LUMO+1, OrbitalEnergy=-3.047, Occupation=0, Symmetry=a"
CubeName=C60_MO_183, OrbitalName=LUMO+2, OrbitalEnergy=-3.046, Occupation=0, Symmetry=a'
CubeName=C60_MO_184, OrbitalName=LUMO+3, OrbitalEnergy=-1.833, Occupation=0, Symmetry=a"
moleculeID=211
ShortName=1P_F, FullName=hexafluorbenzol, Formula=C6F6, Orientation=xy, Charge=0, MagneticMoment=0, IP=7.33, EA=0.81, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/1P_F/charge0mult1/
CubeName=1P_F_MO_34, OrbitalName=HOMO-11, OrbitalEnergy=-12.930, Occupation=2, Symmetry=e2u
CubeName=1P_F_MO_35, OrbitalName=HOMO-10, OrbitalEnergy=-12.930, Occupation=2, Symmetry=e2u
CubeName=1P_F_MO_36, OrbitalName=HOMO-9, OrbitalEnergy=-12.691, Occupation=2, Symmetry=b2g
CubeName=1P_F_MO_37, OrbitalName=HOMO-8, OrbitalEnergy=-12.267, Occupation=2, Symmetry=e1u
CubeName=1P_F_MO_38, OrbitalName=HOMO-7, OrbitalEnergy=-12.267, Occupation=2, Symmetry=e1u
CubeName=1P_F_MO_39, OrbitalName=HOMO-6, OrbitalEnergy=-11.960, Occupation=2, Symmetry=a2g
CubeName=1P_F_MO_40, OrbitalName=HOMO-5, OrbitalEnergy=-11.354, Occupation=2, Symmetry=e2g
CubeName=1P_F_MO_41, OrbitalName=HOMO-4, OrbitalEnergy=-11.354, Occupation=2, Symmetry=e2g
CubeName=1P_F_MO_42, OrbitalName=HOMO-3, OrbitalEnergy=-10.544, Occupation=2, Symmetry=b2u
CubeName=1P_F_MO_43, OrbitalName=HOMO-2, OrbitalEnergy=-9.725, Occupation=2, Symmetry=a2u
CubeName=1P_F_MO_44, OrbitalName=HOMO-1, OrbitalEnergy=-7.334, Occupation=2, Symmetry=e1g
CubeName=1P_F_MO_45, OrbitalName=HOMO, OrbitalEnergy=-7.334, Occupation=2, Symmetry=e1g
CubeName=1P_F_MO_46, OrbitalName=LUMO, OrbitalEnergy=-0.811, Occupation=0, Symmetry=e2u
CubeName=1P_F_MO_47, OrbitalName=LUMO+1, OrbitalEnergy=-0.811, Occupation=0, Symmetry=e2u
CubeName=1P_F_MO_48, OrbitalName=LUMO+2, OrbitalEnergy=-0.407, Occupation=0, Symmetry=a1g
CubeName=1P_F_MO_49, OrbitalName=LUMO+3, OrbitalEnergy=2.593, Occupation=0, Symmetry=e1u
moleculeID=212
ShortName=2A_F, FullName=octafluornaphthalin, Formula=C10F8, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.47, EA=1.91, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/2A_F/charge0mult1/
CubeName=2A_F_MO_55, OrbitalName=HOMO-11, OrbitalEnergy=-12.050, Occupation=2, Symmetry=b3u
CubeName=2A_F_MO_56, OrbitalName=HOMO-10, OrbitalEnergy=-11.944, Occupation=2, Symmetry=b1g
CubeName=2A_F_MO_57, OrbitalName=HOMO-9, OrbitalEnergy=-11.823, Occupation=2, Symmetry=b2u
CubeName=2A_F_MO_58, OrbitalName=HOMO-8, OrbitalEnergy=-11.711, Occupation=2, Symmetry=ag
CubeName=2A_F_MO_59, OrbitalName=HOMO-7, OrbitalEnergy=-11.004, Occupation=2, Symmetry=ag
CubeName=2A_F_MO_60, OrbitalName=HOMO-6, OrbitalEnergy=-10.774, Occupation=2, Symmetry=b1u
CubeName=2A_F_MO_61, OrbitalName=HOMO-5, OrbitalEnergy=-10.567, Occupation=2, Symmetry=b1g
CubeName=2A_F_MO_62, OrbitalName=HOMO-4, OrbitalEnergy=-10.520, Occupation=2, Symmetry=b2u
CubeName=2A_F_MO_63, OrbitalName=HOMO-3, OrbitalEnergy=-8.979, Occupation=2, Symmetry=b3g
CubeName=2A_F_MO_64, OrbitalName=HOMO-2, OrbitalEnergy=-8.241, Occupation=2, Symmetry=b2g
CubeName=2A_F_MO_65, OrbitalName=HOMO-1, OrbitalEnergy=-7.501, Occupation=2, Symmetry=b1u
CubeName=2A_F_MO_66, OrbitalName=HOMO, OrbitalEnergy=-6.468, Occupation=2, Symmetry=au
CubeName=2A_F_MO_67, OrbitalName=LUMO, OrbitalEnergy=-1.907, Occupation=0, Symmetry=b3g
CubeName=2A_F_MO_68, OrbitalName=LUMO+1, OrbitalEnergy=-1.388, Occupation=0, Symmetry=b2g
CubeName=2A_F_MO_69, OrbitalName=LUMO+2, OrbitalEnergy=0.186, Occupation=0, Symmetry=b1u
CubeName=2A_F_MO_70, OrbitalName=LUMO+3, OrbitalEnergy=0.325, Occupation=0, Symmetry=ag
moleculeID=213
ShortName=3A_F, FullName=perfluoroanthracene, Formula=C14F10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.96, EA=2.60, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/3A_F/charge0mult1/
CubeName=3A_F_MO_76, OrbitalName=HOMO-11, OrbitalEnergy=-11.379, Occupation=2, Symmetry=b3u
CubeName=3A_F_MO_77, OrbitalName=HOMO-10, OrbitalEnergy=-11.291, Occupation=2, Symmetry=b2u
CubeName=3A_F_MO_78, OrbitalName=HOMO-9, OrbitalEnergy=-11.013, Occupation=2, Symmetry=b1u
CubeName=3A_F_MO_79, OrbitalName=HOMO-8, OrbitalEnergy=-10.797, Occupation=2, Symmetry=ag
CubeName=3A_F_MO_80, OrbitalName=HOMO-7, OrbitalEnergy=-10.489, Occupation=2, Symmetry=b2u
CubeName=3A_F_MO_81, OrbitalName=HOMO-6, OrbitalEnergy=-10.146, Occupation=2, Symmetry=b1g
CubeName=3A_F_MO_82, OrbitalName=HOMO-5, OrbitalEnergy=-10.120, Occupation=2, Symmetry=b3g
CubeName=3A_F_MO_83, OrbitalName=HOMO-4, OrbitalEnergy=-8.579, Occupation=2, Symmetry=b1u
CubeName=3A_F_MO_84, OrbitalName=HOMO-3, OrbitalEnergy=-8.520, Occupation=2, Symmetry=b2g
CubeName=3A_F_MO_85, OrbitalName=HOMO-2, OrbitalEnergy=-7.592, Occupation=2, Symmetry=b3g
CubeName=3A_F_MO_86, OrbitalName=HOMO-1, OrbitalEnergy=-7.532, Occupation=2, Symmetry=au
CubeName=3A_F_MO_87, OrbitalName=HOMO, OrbitalEnergy=-5.957, Occupation=2, Symmetry=b2g
CubeName=3A_F_MO_88, OrbitalName=LUMO, OrbitalEnergy=-2.605, Occupation=0, Symmetry=b1u
CubeName=3A_F_MO_89, OrbitalName=LUMO+1, OrbitalEnergy=-1.669, Occupation=0, Symmetry=au
CubeName=3A_F_MO_90, OrbitalName=LUMO+2, OrbitalEnergy=-0.664, Occupation=0, Symmetry=b3g
CubeName=3A_F_MO_91, OrbitalName=LUMO+3, OrbitalEnergy=0.411, Occupation=0, Symmetry=ag
moleculeID=214
ShortName=4A_F, FullName=dodecafluortetracene, Formula=C18F12, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.62, EA=3.06, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/4A_F/charge0mult1/
CubeName=4A_F_MO_97, OrbitalName=HOMO-11, OrbitalEnergy=-10.873, Occupation=2, Symmetry=b3u
CubeName=4A_F_MO_98, OrbitalName=HOMO-10, OrbitalEnergy=-10.681, Occupation=2, Symmetry=ag
CubeName=4A_F_MO_99, OrbitalName=HOMO-9, OrbitalEnergy=-10.588, Occupation=2, Symmetry=b3g
CubeName=4A_F_MO_100, OrbitalName=HOMO-8, OrbitalEnergy=-10.459, Occupation=2, Symmetry=b2u
CubeName=4A_F_MO_101, OrbitalName=HOMO-7, OrbitalEnergy=-9.920, Occupation=2, Symmetry=b1g
CubeName=4A_F_MO_102, OrbitalName=HOMO-6, OrbitalEnergy=-9.643, Occupation=2, Symmetry=b1u
CubeName=4A_F_MO_103, OrbitalName=HOMO-5, OrbitalEnergy=-8.643, Occupation=2, Symmetry=b2g
CubeName=4A_F_MO_104, OrbitalName=HOMO-4, OrbitalEnergy=-8.336, Occupation=2, Symmetry=b3g
CubeName=4A_F_MO_105, OrbitalName=HOMO-3, OrbitalEnergy=-8.033, Occupation=2, Symmetry=au
CubeName=4A_F_MO_106, OrbitalName=HOMO-2, OrbitalEnergy=-7.647, Occupation=2, Symmetry=b1u
CubeName=4A_F_MO_107, OrbitalName=HOMO-1, OrbitalEnergy=-6.986, Occupation=2, Symmetry=b2g
CubeName=4A_F_MO_108, OrbitalName=HOMO, OrbitalEnergy=-5.624, Occupation=2, Symmetry=au
CubeName=4A_F_MO_109, OrbitalName=LUMO, OrbitalEnergy=-3.057, Occupation=0, Symmetry=b3g
CubeName=4A_F_MO_110, OrbitalName=LUMO+1, OrbitalEnergy=-1.833, Occupation=0, Symmetry=b2g
CubeName=4A_F_MO_111, OrbitalName=LUMO+2, OrbitalEnergy=-1.369, Occupation=0, Symmetry=b1u
CubeName=4A_F_MO_112, OrbitalName=LUMO+3, OrbitalEnergy=-0.034, Occupation=0, Symmetry=b3g
moleculeID=215
ShortName=5A_F, FullName=perfluoropentacene, Formula=C22F14, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.39, EA=3.37, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/5A_F/charge0mult1/
CubeName=5A_F_MO_118, OrbitalName=HOMO-11, OrbitalEnergy=-10.526, Occupation=2, Symmetry=b3u
CubeName=5A_F_MO_119, OrbitalName=HOMO-10, OrbitalEnergy=-10.436, Occupation=2, Symmetry=b2u
CubeName=5A_F_MO_120, OrbitalName=HOMO-9, OrbitalEnergy=-10.201, Occupation=2, Symmetry=b1u
CubeName=5A_F_MO_121, OrbitalName=HOMO-8, OrbitalEnergy=-9.792, Occupation=2, Symmetry=b1g
CubeName=5A_F_MO_122, OrbitalName=HOMO-7, OrbitalEnergy=-9.298, Occupation=2, Symmetry=b3g
CubeName=5A_F_MO_123, OrbitalName=HOMO-6, OrbitalEnergy=-8.711, Occupation=2, Symmetry=b2g
CubeName=5A_F_MO_124, OrbitalName=HOMO-5, OrbitalEnergy=-8.294, Occupation=2, Symmetry=au
CubeName=5A_F_MO_125, OrbitalName=HOMO-4, OrbitalEnergy=-8.178, Occupation=2, Symmetry=b1u
CubeName=5A_F_MO_126, OrbitalName=HOMO-3, OrbitalEnergy=-7.682, Occupation=2, Symmetry=b3g
CubeName=5A_F_MO_127, OrbitalName=HOMO-2, OrbitalEnergy=-7.581, Occupation=2, Symmetry=b2g
CubeName=5A_F_MO_128, OrbitalName=HOMO-1, OrbitalEnergy=-6.578, Occupation=2, Symmetry=au
CubeName=5A_F_MO_129, OrbitalName=HOMO, OrbitalEnergy=-5.391, Occupation=2, Symmetry=b2g
CubeName=5A_F_MO_130, OrbitalName=LUMO, OrbitalEnergy=-3.365, Occupation=0, Symmetry=b1u
CubeName=5A_F_MO_131, OrbitalName=LUMO+1, OrbitalEnergy=-1.940, Occupation=0, Symmetry=au
CubeName=5A_F_MO_132, OrbitalName=LUMO+2, OrbitalEnergy=-1.916, Occupation=0, Symmetry=b3g
CubeName=5A_F_MO_133, OrbitalName=LUMO+3, OrbitalEnergy=-0.625, Occupation=0, Symmetry=b1u
moleculeID=216
ShortName=6A_F, FullName=perfluorohexacene, Formula=C26F16, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.22, EA=3.58, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/6A_F/charge0mult1/
CubeName=6A_F_MO_139, OrbitalName=HOMO-11, OrbitalEnergy=-10.285, Occupation=2, Symmetry=b3u
CubeName=6A_F_MO_140, OrbitalName=HOMO-10, OrbitalEnergy=-9.877, Occupation=2, Symmetry=b3g
CubeName=6A_F_MO_141, OrbitalName=HOMO-9, OrbitalEnergy=-9.715, Occupation=2, Symmetry=b1g
CubeName=6A_F_MO_142, OrbitalName=HOMO-8, OrbitalEnergy=-9.042, Occupation=2, Symmetry=b1u
CubeName=6A_F_MO_143, OrbitalName=HOMO-7, OrbitalEnergy=-8.755, Occupation=2, Symmetry=b2g
CubeName=6A_F_MO_144, OrbitalName=HOMO-6, OrbitalEnergy=-8.444, Occupation=2, Symmetry=au
CubeName=6A_F_MO_145, OrbitalName=HOMO-5, OrbitalEnergy=-8.069, Occupation=2, Symmetry=b3g
CubeName=6A_F_MO_146, OrbitalName=HOMO-4, OrbitalEnergy=-7.935, Occupation=2, Symmetry=b2g
CubeName=6A_F_MO_147, OrbitalName=HOMO-3, OrbitalEnergy=-7.706, Occupation=2, Symmetry=b1u
CubeName=6A_F_MO_148, OrbitalName=HOMO-2, OrbitalEnergy=-7.199, Occupation=2, Symmetry=au
CubeName=6A_F_MO_149, OrbitalName=HOMO-1, OrbitalEnergy=-6.263, Occupation=2, Symmetry=b2g
CubeName=6A_F_MO_150, OrbitalName=HOMO, OrbitalEnergy=-5.218, Occupation=2, Symmetry=au
CubeName=6A_F_MO_151, OrbitalName=LUMO, OrbitalEnergy=-3.582, Occupation=0, Symmetry=b3g
CubeName=6A_F_MO_152, OrbitalName=LUMO+1, OrbitalEnergy=-2.336, Occupation=0, Symmetry=b1u
CubeName=6A_F_MO_153, OrbitalName=LUMO+2, OrbitalEnergy=-2.015, Occupation=0, Symmetry=b2g
CubeName=6A_F_MO_154, OrbitalName=LUMO+3, OrbitalEnergy=-1.139, Occupation=0, Symmetry=b3g
moleculeID=217
ShortName=7A_F, FullName=perfluoroheptacene, Formula=C30F18, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.09, EA=3.74, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/7A_F/charge0mult1/
CubeName=7A_F_MO_160, OrbitalName=HOMO-11, OrbitalEnergy=-9.666, Occupation=2, Symmetry=b1g
CubeName=7A_F_MO_161, OrbitalName=HOMO-10, OrbitalEnergy=-9.610, Occupation=2, Symmetry=b1u
CubeName=7A_F_MO_162, OrbitalName=HOMO-9, OrbitalEnergy=-8.848, Occupation=2, Symmetry=b3g
CubeName=7A_F_MO_163, OrbitalName=HOMO-8, OrbitalEnergy=-8.786, Occupation=2, Symmetry=b2g
CubeName=7A_F_MO_164, OrbitalName=HOMO-7, OrbitalEnergy=-8.540, Occupation=2, Symmetry=au
CubeName=7A_F_MO_165, OrbitalName=HOMO-6, OrbitalEnergy=-8.158, Occupation=2, Symmetry=b2g
CubeName=7A_F_MO_166, OrbitalName=HOMO-5, OrbitalEnergy=-7.991, Occupation=2, Symmetry=b1u
CubeName=7A_F_MO_167, OrbitalName=HOMO-4, OrbitalEnergy=-7.722, Occupation=2, Symmetry=b3g
CubeName=7A_F_MO_168, OrbitalName=HOMO-3, OrbitalEnergy=-7.604, Occupation=2, Symmetry=au
CubeName=7A_F_MO_169, OrbitalName=HOMO-2, OrbitalEnergy=-6.881, Occupation=2, Symmetry=b2g
CubeName=7A_F_MO_170, OrbitalName=HOMO-1, OrbitalEnergy=-6.014, Occupation=2, Symmetry=au
CubeName=7A_F_MO_171, OrbitalName=HOMO, OrbitalEnergy=-5.086, Occupation=2, Symmetry=b2g
CubeName=7A_F_MO_172, OrbitalName=LUMO, OrbitalEnergy=-3.741, Occupation=0, Symmetry=b1u
CubeName=7A_F_MO_173, OrbitalName=LUMO+1, OrbitalEnergy=-2.662, Occupation=0, Symmetry=b3g
CubeName=7A_F_MO_174, OrbitalName=LUMO+2, OrbitalEnergy=-2.070, Occupation=0, Symmetry=au
CubeName=7A_F_MO_175, OrbitalName=LUMO+3, OrbitalEnergy=-1.571, Occupation=0, Symmetry=b1u
moleculeID=218
ShortName=kekulene, FullName=kekulene, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.32, EA=1.77, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/kekulene/charge0mult1/
CubeName=kekulene_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-7.742, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-7.742, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-7.521, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-7.521, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.883, Occupation=2, Symmetry=b1g
CubeName=kekulene_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-6.563, Occupation=2, Symmetry=a1u
CubeName=kekulene_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-6.491, Occupation=2, Symmetry=b2g
CubeName=kekulene_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-6.107, Occupation=2, Symmetry=a2u
CubeName=kekulene_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-5.491, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-5.491, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-5.323, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_156, OrbitalName=HOMO, OrbitalEnergy=-5.323, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_157, OrbitalName=LUMO, OrbitalEnergy=-1.766, Occupation=0, Symmetry=e2u
CubeName=kekulene_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-1.766, Occupation=0, Symmetry=e2u
CubeName=kekulene_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-1.644, Occupation=0, Symmetry=e1g
CubeName=kekulene_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-1.644, Occupation=0, Symmetry=e1g
moleculeID=219
ShortName=fluorene, FullName=fluorene, Formula=C13H10, Orientation=xz, Charge=0, MagneticMoment=0, IP=5.75, EA=0.71, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/fluorene/charge0mult1/
CubeName=fluorene_MO_33, OrbitalName=HOMO-11, OrbitalEnergy=-10.955, Occupation=2, Symmetry=b1
CubeName=fluorene_MO_34, OrbitalName=HOMO-10, OrbitalEnergy=-10.774, Occupation=2, Symmetry=a1
CubeName=fluorene_MO_35, OrbitalName=HOMO-9, OrbitalEnergy=-9.851, Occupation=2, Symmetry=b2
CubeName=fluorene_MO_36, OrbitalName=HOMO-8, OrbitalEnergy=-9.527, Occupation=2, Symmetry=b1
CubeName=fluorene_MO_37, OrbitalName=HOMO-7, OrbitalEnergy=-9.515, Occupation=2, Symmetry=a2
CubeName=fluorene_MO_38, OrbitalName=HOMO-6, OrbitalEnergy=-9.484, Occupation=2, Symmetry=a1
CubeName=fluorene_MO_39, OrbitalName=HOMO-5, OrbitalEnergy=-8.917, Occupation=2, Symmetry=b1
CubeName=fluorene_MO_40, OrbitalName=HOMO-4, OrbitalEnergy=-8.917, Occupation=2, Symmetry=a1
CubeName=fluorene_MO_41, OrbitalName=HOMO-3, OrbitalEnergy=-7.553, Occupation=2, Symmetry=b2
CubeName=fluorene_MO_42, OrbitalName=HOMO-2, OrbitalEnergy=-6.715, Occupation=2, Symmetry=a2
CubeName=fluorene_MO_43, OrbitalName=HOMO-1, OrbitalEnergy=-6.508, Occupation=2, Symmetry=b2
CubeName=fluorene_MO_44, OrbitalName=HOMO, OrbitalEnergy=-5.755, Occupation=2, Symmetry=a2
CubeName=fluorene_MO_45, OrbitalName=LUMO, OrbitalEnergy=-0.714, Occupation=0, Symmetry=b2
CubeName=fluorene_MO_46, OrbitalName=LUMO+1, OrbitalEnergy=-0.203, Occupation=0, Symmetry=b2
CubeName=fluorene_MO_47, OrbitalName=LUMO+2, OrbitalEnergy=0.355, Occupation=0, Symmetry=a2
CubeName=fluorene_MO_48, OrbitalName=LUMO+3, OrbitalEnergy=1.230, Occupation=0, Symmetry=a2
moleculeID=220
ShortName=H2Pyr, FullName=H2-pyrphyrine, Formula=C22H12N6, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.95, EA=3.32, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/H2Pyr/charge0mult1/
CubeName=H2Pyr_MO_82, OrbitalName=HOMO-11, OrbitalEnergy=-9.210, Occupation=2, Symmetry=ag
CubeName=H2Pyr_MO_83, OrbitalName=HOMO-10, OrbitalEnergy=-8.842, Occupation=2, Symmetry=au
CubeName=H2Pyr_MO_84, OrbitalName=HOMO-9, OrbitalEnergy=-8.342, Occupation=2, Symmetry=bg
CubeName=H2Pyr_MO_85, OrbitalName=HOMO-8, OrbitalEnergy=-7.987, Occupation=2, Symmetry=bu
CubeName=H2Pyr_MO_86, OrbitalName=HOMO-7, OrbitalEnergy=-7.980, Occupation=2, Symmetry=ag
CubeName=H2Pyr_MO_87, OrbitalName=HOMO-6, OrbitalEnergy=-7.947, Occupation=2, Symmetry=bg
CubeName=H2Pyr_MO_88, OrbitalName=HOMO-5, OrbitalEnergy=-7.839, Occupation=2, Symmetry=au
CubeName=H2Pyr_MO_89, OrbitalName=HOMO-4, OrbitalEnergy=-7.756, Occupation=2, Symmetry=bg
CubeName=H2Pyr_MO_90, OrbitalName=HOMO-3, OrbitalEnergy=-7.123, Occupation=2, Symmetry=au
CubeName=H2Pyr_MO_91, OrbitalName=HOMO-2, OrbitalEnergy=-7.000, Occupation=2, Symmetry=bg
CubeName=H2Pyr_MO_92, OrbitalName=HOMO-1, OrbitalEnergy=-6.008, Occupation=2, Symmetry=au
CubeName=H2Pyr_MO_93, OrbitalName=HOMO, OrbitalEnergy=-5.948, Occupation=2, Symmetry=au
CubeName=H2Pyr_MO_94, OrbitalName=LUMO, OrbitalEnergy=-3.316, Occupation=0, Symmetry=bg
CubeName=H2Pyr_MO_95, OrbitalName=LUMO+1, OrbitalEnergy=-2.885, Occupation=0, Symmetry=bg
CubeName=H2Pyr_MO_96, OrbitalName=LUMO+2, OrbitalEnergy=-1.549, Occupation=0, Symmetry=au
CubeName=H2Pyr_MO_97, OrbitalName=LUMO+3, OrbitalEnergy=0.498, Occupation=0, Symmetry=au
moleculeID=221
ShortName=kekulene, FullName=kekulene, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.82, EA=2.36, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/kekulene/charge0mult1/
CubeName=kekulene_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-6.918, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-6.918, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-6.767, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-6.767, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.181, Occupation=2, Symmetry=b1g
CubeName=kekulene_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-5.972, Occupation=2, Symmetry=a1u
CubeName=kekulene_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-5.789, Occupation=2, Symmetry=b2g
CubeName=kekulene_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.466, Occupation=2, Symmetry=a2u
CubeName=kekulene_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-4.943, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-4.943, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-4.819, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_156, OrbitalName=HOMO, OrbitalEnergy=-4.819, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.363, Occupation=0, Symmetry=e2u
CubeName=kekulene_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.363, Occupation=0, Symmetry=e2u
CubeName=kekulene_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-2.279, Occupation=0, Symmetry=e1g
CubeName=kekulene_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-2.279, Occupation=0, Symmetry=e1g
moleculeID=222
ShortName=fluorene, FullName=fluorene, Formula=C13H10, Orientation=xz, Charge=0, MagneticMoment=0, IP=5.12, EA=1.40, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/fluorene/charge0mult1/
CubeName=fluorene_MO_33, OrbitalName=HOMO-11, OrbitalEnergy=-9.622, Occupation=2, Symmetry=b1
CubeName=fluorene_MO_34, OrbitalName=HOMO-10, OrbitalEnergy=-9.464, Occupation=2, Symmetry=a1
CubeName=fluorene_MO_35, OrbitalName=HOMO-9, OrbitalEnergy=-8.734, Occupation=2, Symmetry=b2
CubeName=fluorene_MO_36, OrbitalName=HOMO-8, OrbitalEnergy=-8.444, Occupation=2, Symmetry=a2
CubeName=fluorene_MO_37, OrbitalName=HOMO-7, OrbitalEnergy=-8.250, Occupation=2, Symmetry=b1
CubeName=fluorene_MO_38, OrbitalName=HOMO-6, OrbitalEnergy=-8.217, Occupation=2, Symmetry=a1
CubeName=fluorene_MO_39, OrbitalName=HOMO-5, OrbitalEnergy=-7.692, Occupation=2, Symmetry=b1
CubeName=fluorene_MO_40, OrbitalName=HOMO-4, OrbitalEnergy=-7.687, Occupation=2, Symmetry=a1
CubeName=fluorene_MO_41, OrbitalName=HOMO-3, OrbitalEnergy=-6.722, Occupation=2, Symmetry=b2
CubeName=fluorene_MO_42, OrbitalName=HOMO-2, OrbitalEnergy=-5.948, Occupation=2, Symmetry=a2
CubeName=fluorene_MO_43, OrbitalName=HOMO-1, OrbitalEnergy=-5.753, Occupation=2, Symmetry=b2
CubeName=fluorene_MO_44, OrbitalName=HOMO, OrbitalEnergy=-5.116, Occupation=2, Symmetry=a2
CubeName=fluorene_MO_45, OrbitalName=LUMO, OrbitalEnergy=-1.401, Occupation=0, Symmetry=b2
CubeName=fluorene_MO_46, OrbitalName=LUMO+1, OrbitalEnergy=-0.956, Occupation=0, Symmetry=b2
CubeName=fluorene_MO_47, OrbitalName=LUMO+2, OrbitalEnergy=-0.457, Occupation=0, Symmetry=a2
CubeName=fluorene_MO_48, OrbitalName=LUMO+3, OrbitalEnergy=0.356, Occupation=0, Symmetry=a2
moleculeID=223
ShortName=H2Pyr, FullName=H2-pyrphyrine, Formula=C22H12N6, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.43, EA=3.71, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/H2Pyr/charge0mult1/
CubeName=H2Pyr_MO_82, OrbitalName=HOMO-11, OrbitalEnergy=-8.119, Occupation=2, Symmetry=ag
CubeName=H2Pyr_MO_83, OrbitalName=HOMO-10, OrbitalEnergy=-7.881, Occupation=2, Symmetry=au
CubeName=H2Pyr_MO_84, OrbitalName=HOMO-9, OrbitalEnergy=-7.523, Occupation=2, Symmetry=bg
CubeName=H2Pyr_MO_85, OrbitalName=HOMO-8, OrbitalEnergy=-7.120, Occupation=2, Symmetry=bg
CubeName=H2Pyr_MO_86, OrbitalName=HOMO-7, OrbitalEnergy=-6.927, Occupation=2, Symmetry=au
CubeName=H2Pyr_MO_87, OrbitalName=HOMO-6, OrbitalEnergy=-6.850, Occupation=2, Symmetry=bg
CubeName=H2Pyr_MO_88, OrbitalName=HOMO-5, OrbitalEnergy=-6.752, Occupation=2, Symmetry=ag
CubeName=H2Pyr_MO_89, OrbitalName=HOMO-4, OrbitalEnergy=-6.746, Occupation=2, Symmetry=bu
CubeName=H2Pyr_MO_90, OrbitalName=HOMO-3, OrbitalEnergy=-6.283, Occupation=2, Symmetry=au
CubeName=H2Pyr_MO_91, OrbitalName=HOMO-2, OrbitalEnergy=-6.161, Occupation=2, Symmetry=bg
CubeName=H2Pyr_MO_92, OrbitalName=HOMO-1, OrbitalEnergy=-5.602, Occupation=2, Symmetry=au
CubeName=H2Pyr_MO_93, OrbitalName=HOMO, OrbitalEnergy=-5.428, Occupation=2, Symmetry=au
CubeName=H2Pyr_MO_94, OrbitalName=LUMO, OrbitalEnergy=-3.713, Occupation=0, Symmetry=bg
CubeName=H2Pyr_MO_95, OrbitalName=LUMO+1, OrbitalEnergy=-3.364, Occupation=0, Symmetry=bg
CubeName=H2Pyr_MO_96, OrbitalName=LUMO+2, OrbitalEnergy=-2.270, Occupation=0, Symmetry=au
CubeName=H2Pyr_MO_97, OrbitalName=LUMO+3, OrbitalEnergy=-0.356, Occupation=0, Symmetry=au
moleculeID=224
ShortName=kekulene, FullName=kekulene, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.23, EA=2.07, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/kekulene/charge0mult1/
CubeName=kekulene_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-7.681, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-7.681, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-7.453, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-7.453, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.802, Occupation=2, Symmetry=b1g
CubeName=kekulene_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-6.483, Occupation=2, Symmetry=a1u
CubeName=kekulene_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-6.409, Occupation=2, Symmetry=b2g
CubeName=kekulene_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-6.016, Occupation=2, Symmetry=a2u
CubeName=kekulene_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-5.396, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-5.396, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-5.233, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_156, OrbitalName=HOMO, OrbitalEnergy=-5.233, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.068, Occupation=0, Symmetry=e2u
CubeName=kekulene_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.068, Occupation=0, Symmetry=e2u
CubeName=kekulene_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-1.953, Occupation=0, Symmetry=e1g
CubeName=kekulene_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-1.953, Occupation=0, Symmetry=e1g
moleculeID=225
ShortName=fluorene, FullName=fluorene, Formula=C13H10, Orientation=xz, Charge=0, MagneticMoment=0, IP=5.64, EA=0.99, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/fluorene/charge0mult1/
CubeName=fluorene_MO_33, OrbitalName=HOMO-11, OrbitalEnergy=-10.895, Occupation=2, Symmetry=b1
CubeName=fluorene_MO_34, OrbitalName=HOMO-10, OrbitalEnergy=-10.706, Occupation=2, Symmetry=a1
CubeName=fluorene_MO_35, OrbitalName=HOMO-9, OrbitalEnergy=-9.801, Occupation=2, Symmetry=b2
CubeName=fluorene_MO_36, OrbitalName=HOMO-8, OrbitalEnergy=-9.483, Occupation=2, Symmetry=a2
CubeName=fluorene_MO_37, OrbitalName=HOMO-7, OrbitalEnergy=-9.420, Occupation=2, Symmetry=b1
CubeName=fluorene_MO_38, OrbitalName=HOMO-6, OrbitalEnergy=-9.373, Occupation=2, Symmetry=a1
CubeName=fluorene_MO_39, OrbitalName=HOMO-5, OrbitalEnergy=-8.802, Occupation=2, Symmetry=b1
CubeName=fluorene_MO_40, OrbitalName=HOMO-4, OrbitalEnergy=-8.799, Occupation=2, Symmetry=a1
CubeName=fluorene_MO_41, OrbitalName=HOMO-3, OrbitalEnergy=-7.466, Occupation=2, Symmetry=b2
CubeName=fluorene_MO_42, OrbitalName=HOMO-2, OrbitalEnergy=-6.615, Occupation=2, Symmetry=a2
CubeName=fluorene_MO_43, OrbitalName=HOMO-1, OrbitalEnergy=-6.396, Occupation=2, Symmetry=b2
CubeName=fluorene_MO_44, OrbitalName=HOMO, OrbitalEnergy=-5.640, Occupation=2, Symmetry=a2
CubeName=fluorene_MO_45, OrbitalName=LUMO, OrbitalEnergy=-0.987, Occupation=0, Symmetry=b2
CubeName=fluorene_MO_46, OrbitalName=LUMO+1, OrbitalEnergy=-0.459, Occupation=0, Symmetry=b2
CubeName=fluorene_MO_47, OrbitalName=LUMO+2, OrbitalEnergy=0.103, Occupation=0, Symmetry=a2
CubeName=fluorene_MO_48, OrbitalName=LUMO+3, OrbitalEnergy=0.991, Occupation=0, Symmetry=a2
moleculeID=226
ShortName=H2Pyr, FullName=H2-pyrphyrine, Formula=C22H12N6, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.85, EA=3.62, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/H2Pyr/charge0mult1/
CubeName=H2Pyr_MO_82, OrbitalName=HOMO-11, OrbitalEnergy=-9.161, Occupation=2, Symmetry=ag
CubeName=H2Pyr_MO_83, OrbitalName=HOMO-10, OrbitalEnergy=-8.783, Occupation=2, Symmetry=au
CubeName=H2Pyr_MO_84, OrbitalName=HOMO-9, OrbitalEnergy=-8.265, Occupation=2, Symmetry=bg
CubeName=H2Pyr_MO_85, OrbitalName=HOMO-8, OrbitalEnergy=-7.953, Occupation=2, Symmetry=bu
CubeName=H2Pyr_MO_86, OrbitalName=HOMO-7, OrbitalEnergy=-7.937, Occupation=2, Symmetry=ag
CubeName=H2Pyr_MO_87, OrbitalName=HOMO-6, OrbitalEnergy=-7.869, Occupation=2, Symmetry=bg
CubeName=H2Pyr_MO_88, OrbitalName=HOMO-5, OrbitalEnergy=-7.767, Occupation=2, Symmetry=au
CubeName=H2Pyr_MO_89, OrbitalName=HOMO-4, OrbitalEnergy=-7.681, Occupation=2, Symmetry=bg
CubeName=H2Pyr_MO_90, OrbitalName=HOMO-3, OrbitalEnergy=-7.045, Occupation=2, Symmetry=au
CubeName=H2Pyr_MO_91, OrbitalName=HOMO-2, OrbitalEnergy=-6.918, Occupation=2, Symmetry=bg
CubeName=H2Pyr_MO_92, OrbitalName=HOMO-1, OrbitalEnergy=-5.904, Occupation=2, Symmetry=au
CubeName=H2Pyr_MO_93, OrbitalName=HOMO, OrbitalEnergy=-5.854, Occupation=2, Symmetry=au
CubeName=H2Pyr_MO_94, OrbitalName=LUMO, OrbitalEnergy=-3.619, Occupation=0, Symmetry=bg
CubeName=H2Pyr_MO_95, OrbitalName=LUMO+1, OrbitalEnergy=-3.186, Occupation=0, Symmetry=bg
CubeName=H2Pyr_MO_96, OrbitalName=LUMO+2, OrbitalEnergy=-1.839, Occupation=0, Symmetry=au
CubeName=H2Pyr_MO_97, OrbitalName=LUMO+3, OrbitalEnergy=0.255, Occupation=0, Symmetry=au
moleculeID=227
ShortName=CO, FullName=Carbonmonoxide, Formula=CO, Orientation=xz, Charge=0, MagneticMoment=0, IP=10.11, EA=0.59, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=11, PathToCubefiles=B3LYP/CO/charge0mult1/
CubeName=CO_MO_1, OrbitalName=HOMO-6, OrbitalEnergy=-524.038, Occupation=2, Symmetry=a1
CubeName=CO_MO_2, OrbitalName=HOMO-5, OrbitalEnergy=-280.395, Occupation=2, Symmetry=a1
CubeName=CO_MO_3, OrbitalName=HOMO-4, OrbitalEnergy=-31.508, Occupation=2, Symmetry=a1
CubeName=CO_MO_4, OrbitalName=HOMO-3, OrbitalEnergy=-15.512, Occupation=2, Symmetry=a1
CubeName=CO_MO_5, OrbitalName=HOMO-2, OrbitalEnergy=-12.719, Occupation=2, Symmetry=e
CubeName=CO_MO_6, OrbitalName=HOMO-1, OrbitalEnergy=-12.719, Occupation=2, Symmetry=e
CubeName=CO_MO_7, OrbitalName=HOMO, OrbitalEnergy=-10.108, Occupation=2, Symmetry=a1
CubeName=CO_MO_8, OrbitalName=LUMO, OrbitalEnergy=-0.592, Occupation=0, Symmetry=e
CubeName=CO_MO_9, OrbitalName=LUMO+1, OrbitalEnergy=-0.592, Occupation=0, Symmetry=e
CubeName=CO_MO_10, OrbitalName=LUMO+2, OrbitalEnergy=7.141, Occupation=0, Symmetry=a1
CubeName=CO_MO_11, OrbitalName=LUMO+3, OrbitalEnergy=13.925, Occupation=0, Symmetry=e
moleculeID=228
ShortName=CO, FullName=Carbonmonoxide, Formula=CO, Orientation=xz, Charge=0, MagneticMoment=0, IP=8.57, EA=1.55, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=11, PathToCubefiles=PBE/CO/charge0mult1/
CubeName=CO_MO_1, OrbitalName=HOMO-6, OrbitalEnergy=-513.672, Occupation=2, Symmetry=a1
CubeName=CO_MO_2, OrbitalName=HOMO-5, OrbitalEnergy=-272.301, Occupation=2, Symmetry=a1
CubeName=CO_MO_3, OrbitalName=HOMO-4, OrbitalEnergy=-28.897, Occupation=2, Symmetry=a1
CubeName=CO_MO_4, OrbitalName=HOMO-3, OrbitalEnergy=-13.714, Occupation=2, Symmetry=a1
CubeName=CO_MO_5, OrbitalName=HOMO-2, OrbitalEnergy=-11.369, Occupation=2, Symmetry=e
CubeName=CO_MO_6, OrbitalName=HOMO-1, OrbitalEnergy=-11.369, Occupation=2, Symmetry=e
CubeName=CO_MO_7, OrbitalName=HOMO, OrbitalEnergy=-8.572, Occupation=2, Symmetry=a1
CubeName=CO_MO_8, OrbitalName=LUMO, OrbitalEnergy=-1.548, Occupation=0, Symmetry=e
CubeName=CO_MO_9, OrbitalName=LUMO+1, OrbitalEnergy=-1.548, Occupation=0, Symmetry=e
CubeName=CO_MO_10, OrbitalName=LUMO+2, OrbitalEnergy=6.514, Occupation=0, Symmetry=a1
CubeName=CO_MO_11, OrbitalName=LUMO+3, OrbitalEnergy=13.025, Occupation=0, Symmetry=e
moleculeID=229
ShortName=CO, FullName=Carbonmonoxide, Formula=CO, Orientation=xz, Charge=0, MagneticMoment=0, IP=10.00, EA=0.70, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=11, PathToCubefiles=HSE/CO/charge0mult1/
CubeName=CO_MO_1, OrbitalName=HOMO-6, OrbitalEnergy=-525.677, Occupation=2, Symmetry=a1
CubeName=CO_MO_2, OrbitalName=HOMO-5, OrbitalEnergy=-281.309, Occupation=2, Symmetry=a1
CubeName=CO_MO_3, OrbitalName=HOMO-4, OrbitalEnergy=-31.845, Occupation=2, Symmetry=a1
CubeName=CO_MO_4, OrbitalName=HOMO-3, OrbitalEnergy=-15.578, Occupation=2, Symmetry=a1
CubeName=CO_MO_5, OrbitalName=HOMO-2, OrbitalEnergy=-12.672, Occupation=2, Symmetry=e
CubeName=CO_MO_6, OrbitalName=HOMO-1, OrbitalEnergy=-12.672, Occupation=2, Symmetry=e
CubeName=CO_MO_7, OrbitalName=HOMO, OrbitalEnergy=-10.002, Occupation=2, Symmetry=a1
CubeName=CO_MO_8, OrbitalName=LUMO, OrbitalEnergy=-0.702, Occupation=0, Symmetry=e
CubeName=CO_MO_9, OrbitalName=LUMO+1, OrbitalEnergy=-0.702, Occupation=0, Symmetry=e
CubeName=CO_MO_10, OrbitalName=LUMO+2, OrbitalEnergy=7.128, Occupation=0, Symmetry=a1
CubeName=CO_MO_11, OrbitalName=LUMO+3, OrbitalEnergy=14.141, Occupation=0, Symmetry=e
moleculeID=230
ShortName=H2O, FullName=Water, Formula=H2O, Orientation=xz, Charge=0, MagneticMoment=0, IP=7.92, EA=-1.70, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=9, PathToCubefiles=B3LYP/H2O/charge0mult1/
CubeName=H2O_MO_1, OrbitalName=HOMO-4, OrbitalEnergy=-520.776, Occupation=2, Symmetry=a1
CubeName=H2O_MO_2, OrbitalName=HOMO-3, OrbitalEnergy=-27.153, Occupation=2, Symmetry=a1
CubeName=H2O_MO_3, OrbitalName=HOMO-2, OrbitalEnergy=-14.072, Occupation=2, Symmetry=b1
CubeName=H2O_MO_4, OrbitalName=HOMO-1, OrbitalEnergy=-10.128, Occupation=2, Symmetry=a1
CubeName=H2O_MO_5, OrbitalName=HOMO, OrbitalEnergy=-7.924, Occupation=2, Symmetry=b2
CubeName=H2O_MO_6, OrbitalName=LUMO, OrbitalEnergy=1.703, Occupation=0, Symmetry=a1
CubeName=H2O_MO_7, OrbitalName=LUMO+1, OrbitalEnergy=4.030, Occupation=0, Symmetry=b1
CubeName=H2O_MO_8, OrbitalName=LUMO+2, OrbitalEnergy=21.020, Occupation=0, Symmetry=b1
CubeName=H2O_MO_9, OrbitalName=LUMO+3, OrbitalEnergy=23.426, Occupation=0, Symmetry=a1
moleculeID=231
ShortName=H2O, FullName=Water, Formula=H2O, Orientation=xz, Charge=0, MagneticMoment=0, IP=7.88, EA=-1.77, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=9, PathToCubefiles=HSE/H2O/charge0mult1/
CubeName=H2O_MO_1, OrbitalName=HOMO-4, OrbitalEnergy=-522.403, Occupation=2, Symmetry=a1
CubeName=H2O_MO_2, OrbitalName=HOMO-3, OrbitalEnergy=-27.448, Occupation=2, Symmetry=a1
CubeName=H2O_MO_3, OrbitalName=HOMO-2, OrbitalEnergy=-14.026, Occupation=2, Symmetry=b1
CubeName=H2O_MO_4, OrbitalName=HOMO-1, OrbitalEnergy=-10.109, Occupation=2, Symmetry=a1
CubeName=H2O_MO_5, OrbitalName=HOMO, OrbitalEnergy=-7.877, Occupation=2, Symmetry=b2
CubeName=H2O_MO_6, OrbitalName=LUMO, OrbitalEnergy=1.769, Occupation=0, Symmetry=a1
CubeName=H2O_MO_7, OrbitalName=LUMO+1, OrbitalEnergy=4.080, Occupation=0, Symmetry=b1
CubeName=H2O_MO_8, OrbitalName=LUMO+2, OrbitalEnergy=21.118, Occupation=0, Symmetry=b1
CubeName=H2O_MO_9, OrbitalName=LUMO+3, OrbitalEnergy=23.658, Occupation=0, Symmetry=a1
moleculeID=232
ShortName=H2O, FullName=Water, Formula=H2O, Orientation=xz, Charge=0, MagneticMoment=0, IP=6.19, EA=-1.13, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=9, PathToCubefiles=PBE/H2O/charge0mult1/
CubeName=H2O_MO_1, OrbitalName=HOMO-4, OrbitalEnergy=-510.377, Occupation=2, Symmetry=a1
CubeName=H2O_MO_2, OrbitalName=HOMO-3, OrbitalEnergy=-24.657, Occupation=2, Symmetry=a1
CubeName=H2O_MO_3, OrbitalName=HOMO-2, OrbitalEnergy=-12.542, Occupation=2, Symmetry=b1
CubeName=H2O_MO_4, OrbitalName=HOMO-1, OrbitalEnergy=-8.487, Occupation=2, Symmetry=a1
CubeName=H2O_MO_5, OrbitalName=HOMO, OrbitalEnergy=-6.188, Occupation=2, Symmetry=b2
CubeName=H2O_MO_6, OrbitalName=LUMO, OrbitalEnergy=1.131, Occupation=0, Symmetry=a1
CubeName=H2O_MO_7, OrbitalName=LUMO+1, OrbitalEnergy=3.373, Occupation=0, Symmetry=b1
CubeName=H2O_MO_8, OrbitalName=LUMO+2, OrbitalEnergy=19.794, Occupation=0, Symmetry=b1
CubeName=H2O_MO_9, OrbitalName=LUMO+3, OrbitalEnergy=21.887, Occupation=0, Symmetry=a1
moleculeID=233
ShortName=t-2A, FullName=ethylene, Formula=C2H4, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.26, EA=-0.51, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=12, PathToCubefiles=B3LYP/t-2A/charge0mult1/
CubeName=t-2A_MO_1, OrbitalName=HOMO-7, OrbitalEnergy=-277.128, Occupation=2, Symmetry=ag
CubeName=t-2A_MO_2, OrbitalName=HOMO-6, OrbitalEnergy=-277.104, Occupation=2, Symmetry=b2u
CubeName=t-2A_MO_3, OrbitalName=HOMO-5, OrbitalEnergy=-20.537, Occupation=2, Symmetry=ag
CubeName=t-2A_MO_4, OrbitalName=HOMO-4, OrbitalEnergy=-15.710, Occupation=2, Symmetry=b2u
CubeName=t-2A_MO_5, OrbitalName=HOMO-3, OrbitalEnergy=-12.644, Occupation=2, Symmetry=b3u
CubeName=t-2A_MO_6, OrbitalName=HOMO-2, OrbitalEnergy=-11.331, Occupation=2, Symmetry=ag
CubeName=t-2A_MO_7, OrbitalName=HOMO-1, OrbitalEnergy=-9.612, Occupation=2, Symmetry=b1g
CubeName=t-2A_MO_8, OrbitalName=HOMO, OrbitalEnergy=-7.255, Occupation=2, Symmetry=b1u
CubeName=t-2A_MO_9, OrbitalName=LUMO, OrbitalEnergy=0.511, Occupation=0, Symmetry=b3g
CubeName=t-2A_MO_10, OrbitalName=LUMO+1, OrbitalEnergy=3.330, Occupation=0, Symmetry=ag
CubeName=t-2A_MO_11, OrbitalName=LUMO+2, OrbitalEnergy=3.817, Occupation=0, Symmetry=b3u
CubeName=t-2A_MO_12, OrbitalName=LUMO+3, OrbitalEnergy=4.287, Occupation=0, Symmetry=b2u
moleculeID=234
ShortName=t-4A, FullName=butadiene, Formula=C4H6, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.23, EA=0.61, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/t-4A/charge0mult1/
CubeName=t-4A_MO_4, OrbitalName=HOMO-11, OrbitalEnergy=-277.115, Occupation=2, Symmetry=bu
CubeName=t-4A_MO_5, OrbitalName=HOMO-10, OrbitalEnergy=-21.808, Occupation=2, Symmetry=ag
CubeName=t-4A_MO_6, OrbitalName=HOMO-9, OrbitalEnergy=-19.854, Occupation=2, Symmetry=bu
CubeName=t-4A_MO_7, OrbitalName=HOMO-8, OrbitalEnergy=-16.411, Occupation=2, Symmetry=ag
CubeName=t-4A_MO_8, OrbitalName=HOMO-7, OrbitalEnergy=-14.977, Occupation=2, Symmetry=bu
CubeName=t-4A_MO_9, OrbitalName=HOMO-6, OrbitalEnergy=-12.624, Occupation=2, Symmetry=bu
CubeName=t-4A_MO_10, OrbitalName=HOMO-5, OrbitalEnergy=-12.494, Occupation=2, Symmetry=ag
CubeName=t-4A_MO_11, OrbitalName=HOMO-4, OrbitalEnergy=-10.649, Occupation=2, Symmetry=ag
CubeName=t-4A_MO_12, OrbitalName=HOMO-3, OrbitalEnergy=-10.475, Occupation=2, Symmetry=bu
CubeName=t-4A_MO_13, OrbitalName=HOMO-2, OrbitalEnergy=-9.370, Occupation=2, Symmetry=ag
CubeName=t-4A_MO_14, OrbitalName=HOMO-1, OrbitalEnergy=-8.702, Occupation=2, Symmetry=au
CubeName=t-4A_MO_15, OrbitalName=HOMO, OrbitalEnergy=-6.232, Occupation=2, Symmetry=bg
CubeName=t-4A_MO_16, OrbitalName=LUMO, OrbitalEnergy=-0.612, Occupation=0, Symmetry=au
CubeName=t-4A_MO_17, OrbitalName=LUMO+1, OrbitalEnergy=2.325, Occupation=0, Symmetry=bg
CubeName=t-4A_MO_18, OrbitalName=LUMO+2, OrbitalEnergy=3.145, Occupation=0, Symmetry=bu
CubeName=t-4A_MO_19, OrbitalName=LUMO+3, OrbitalEnergy=3.419, Occupation=0, Symmetry=ag
moleculeID=235
ShortName=t-6A, FullName=hexatriene, Formula=C6H8, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.69, EA=1.21, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/t-6A/charge0mult1/
CubeName=t-6A_MO_11, OrbitalName=HOMO-11, OrbitalEnergy=-15.164, Occupation=2, Symmetry=bu
CubeName=t-6A_MO_12, OrbitalName=HOMO-10, OrbitalEnergy=-15.052, Occupation=2, Symmetry=ag
CubeName=t-6A_MO_13, OrbitalName=HOMO-9, OrbitalEnergy=-13.133, Occupation=2, Symmetry=ag
CubeName=t-6A_MO_14, OrbitalName=HOMO-8, OrbitalEnergy=-12.454, Occupation=2, Symmetry=bu
CubeName=t-6A_MO_15, OrbitalName=HOMO-7, OrbitalEnergy=-11.658, Occupation=2, Symmetry=bu
CubeName=t-6A_MO_16, OrbitalName=HOMO-6, OrbitalEnergy=-10.969, Occupation=2, Symmetry=ag
CubeName=t-6A_MO_17, OrbitalName=HOMO-5, OrbitalEnergy=-10.327, Occupation=2, Symmetry=ag
CubeName=t-6A_MO_18, OrbitalName=HOMO-4, OrbitalEnergy=-9.828, Occupation=2, Symmetry=bu
CubeName=t-6A_MO_19, OrbitalName=HOMO-3, OrbitalEnergy=-9.375, Occupation=2, Symmetry=ag
CubeName=t-6A_MO_20, OrbitalName=HOMO-2, OrbitalEnergy=-9.185, Occupation=2, Symmetry=au
CubeName=t-6A_MO_21, OrbitalName=HOMO-1, OrbitalEnergy=-7.781, Occupation=2, Symmetry=bg
CubeName=t-6A_MO_22, OrbitalName=HOMO, OrbitalEnergy=-5.694, Occupation=2, Symmetry=au
CubeName=t-6A_MO_23, OrbitalName=LUMO, OrbitalEnergy=-1.207, Occupation=0, Symmetry=bg
CubeName=t-6A_MO_24, OrbitalName=LUMO+1, OrbitalEnergy=1.295, Occupation=0, Symmetry=au
CubeName=t-6A_MO_25, OrbitalName=LUMO+2, OrbitalEnergy=2.740, Occupation=0, Symmetry=bu
CubeName=t-6A_MO_26, OrbitalName=LUMO+3, OrbitalEnergy=2.783, Occupation=0, Symmetry=bg
moleculeID=236
ShortName=t-8A, FullName=octatetraene, Formula=C8H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.36, EA=1.57, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/t-8A/charge0mult1/
CubeName=t-8A_MO_18, OrbitalName=HOMO-11, OrbitalEnergy=-12.811, Occupation=2, Symmetry=ag
CubeName=t-8A_MO_19, OrbitalName=HOMO-10, OrbitalEnergy=-12.121, Occupation=2, Symmetry=ag
CubeName=t-8A_MO_20, OrbitalName=HOMO-9, OrbitalEnergy=-11.457, Occupation=2, Symmetry=bu
CubeName=t-8A_MO_21, OrbitalName=HOMO-8, OrbitalEnergy=-10.848, Occupation=2, Symmetry=bu
CubeName=t-8A_MO_22, OrbitalName=HOMO-7, OrbitalEnergy=-10.440, Occupation=2, Symmetry=ag
CubeName=t-8A_MO_23, OrbitalName=HOMO-6, OrbitalEnergy=-10.053, Occupation=2, Symmetry=ag
CubeName=t-8A_MO_24, OrbitalName=HOMO-5, OrbitalEnergy=-9.630, Occupation=2, Symmetry=bu
CubeName=t-8A_MO_25, OrbitalName=HOMO-4, OrbitalEnergy=-9.398, Occupation=2, Symmetry=au
CubeName=t-8A_MO_26, OrbitalName=HOMO-3, OrbitalEnergy=-9.391, Occupation=2, Symmetry=ag
CubeName=t-8A_MO_27, OrbitalName=HOMO-2, OrbitalEnergy=-8.507, Occupation=2, Symmetry=bg
CubeName=t-8A_MO_28, OrbitalName=HOMO-1, OrbitalEnergy=-7.128, Occupation=2, Symmetry=au
CubeName=t-8A_MO_29, OrbitalName=HOMO, OrbitalEnergy=-5.361, Occupation=2, Symmetry=bg
CubeName=t-8A_MO_30, OrbitalName=LUMO, OrbitalEnergy=-1.570, Occupation=0, Symmetry=au
CubeName=t-8A_MO_31, OrbitalName=LUMO+1, OrbitalEnergy=0.510, Occupation=0, Symmetry=bg
CubeName=t-8A_MO_32, OrbitalName=LUMO+2, OrbitalEnergy=2.163, Occupation=0, Symmetry=au
CubeName=t-8A_MO_33, OrbitalName=LUMO+3, OrbitalEnergy=2.548, Occupation=0, Symmetry=bu
moleculeID=237
ShortName=t-10A, FullName=decapentaene, Formula=C10H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.13, EA=1.81, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/t-10A/charge0mult1/
CubeName=t-10A_MO_25, OrbitalName=HOMO-11, OrbitalEnergy=-11.126, Occupation=2, Symmetry=ag
CubeName=t-10A_MO_26, OrbitalName=HOMO-10, OrbitalEnergy=-11.014, Occupation=2, Symmetry=bu
CubeName=t-10A_MO_27, OrbitalName=HOMO-9, OrbitalEnergy=-10.317, Occupation=2, Symmetry=bu
CubeName=t-10A_MO_28, OrbitalName=HOMO-8, OrbitalEnergy=-10.271, Occupation=2, Symmetry=ag
CubeName=t-10A_MO_29, OrbitalName=HOMO-7, OrbitalEnergy=-9.844, Occupation=2, Symmetry=ag
CubeName=t-10A_MO_30, OrbitalName=HOMO-6, OrbitalEnergy=-9.556, Occupation=2, Symmetry=bu
CubeName=t-10A_MO_31, OrbitalName=HOMO-5, OrbitalEnergy=-9.511, Occupation=2, Symmetry=au
CubeName=t-10A_MO_32, OrbitalName=HOMO-4, OrbitalEnergy=-9.402, Occupation=2, Symmetry=ag
CubeName=t-10A_MO_33, OrbitalName=HOMO-3, OrbitalEnergy=-8.898, Occupation=2, Symmetry=bg
CubeName=t-10A_MO_34, OrbitalName=HOMO-2, OrbitalEnergy=-7.938, Occupation=2, Symmetry=au
CubeName=t-10A_MO_35, OrbitalName=HOMO-1, OrbitalEnergy=-6.656, Occupation=2, Symmetry=bg
CubeName=t-10A_MO_36, OrbitalName=HOMO, OrbitalEnergy=-5.135, Occupation=2, Symmetry=au
CubeName=t-10A_MO_37, OrbitalName=LUMO, OrbitalEnergy=-1.815, Occupation=0, Symmetry=bg
CubeName=t-10A_MO_38, OrbitalName=LUMO+1, OrbitalEnergy=-0.058, Occupation=0, Symmetry=au
CubeName=t-10A_MO_39, OrbitalName=LUMO+2, OrbitalEnergy=1.512, Occupation=0, Symmetry=bg
CubeName=t-10A_MO_40, OrbitalName=LUMO+3, OrbitalEnergy=2.442, Occupation=0, Symmetry=bu
moleculeID=238
ShortName=t-12A, FullName=trans-12-acetylene, Formula=C12H14, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.97, EA=1.99, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/t-12A/charge0mult1/
CubeName=t-12A_MO_32, OrbitalName=HOMO-11, OrbitalEnergy=-10.571, Occupation=2, Symmetry=ag
CubeName=t-12A_MO_33, OrbitalName=HOMO-10, OrbitalEnergy=-10.183, Occupation=2, Symmetry=ag
CubeName=t-12A_MO_34, OrbitalName=HOMO-9, OrbitalEnergy=-10.022, Occupation=2, Symmetry=bu
CubeName=t-12A_MO_35, OrbitalName=HOMO-8, OrbitalEnergy=-9.732, Occupation=2, Symmetry=ag
CubeName=t-12A_MO_36, OrbitalName=HOMO-7, OrbitalEnergy=-9.576, Occupation=2, Symmetry=au
CubeName=t-12A_MO_37, OrbitalName=HOMO-6, OrbitalEnergy=-9.521, Occupation=2, Symmetry=bu
CubeName=t-12A_MO_38, OrbitalName=HOMO-5, OrbitalEnergy=-9.410, Occupation=2, Symmetry=ag
CubeName=t-12A_MO_39, OrbitalName=HOMO-4, OrbitalEnergy=-9.130, Occupation=2, Symmetry=bg
CubeName=t-12A_MO_40, OrbitalName=HOMO-3, OrbitalEnergy=-8.427, Occupation=2, Symmetry=au
CubeName=t-12A_MO_41, OrbitalName=HOMO-2, OrbitalEnergy=-7.477, Occupation=2, Symmetry=bg
CubeName=t-12A_MO_42, OrbitalName=HOMO-1, OrbitalEnergy=-6.299, Occupation=2, Symmetry=au
CubeName=t-12A_MO_43, OrbitalName=HOMO, OrbitalEnergy=-4.971, Occupation=2, Symmetry=bg
CubeName=t-12A_MO_44, OrbitalName=LUMO, OrbitalEnergy=-1.991, Occupation=0, Symmetry=au
CubeName=t-12A_MO_45, OrbitalName=LUMO+1, OrbitalEnergy=-0.480, Occupation=0, Symmetry=bg
CubeName=t-12A_MO_46, OrbitalName=LUMO+2, OrbitalEnergy=0.955, Occupation=0, Symmetry=au
CubeName=t-12A_MO_47, OrbitalName=LUMO+3, OrbitalEnergy=2.087, Occupation=0, Symmetry=bg
moleculeID=239
ShortName=t-14A, FullName=trans-14-acetylene, Formula=C14H16, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.85, EA=2.12, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/t-14A/charge0mult1/
CubeName=t-14A_MO_39, OrbitalName=HOMO-11, OrbitalEnergy=-10.100, Occupation=2, Symmetry=ag
CubeName=t-14A_MO_40, OrbitalName=HOMO-10, OrbitalEnergy=-9.861, Occupation=2, Symmetry=bu
CubeName=t-14A_MO_41, OrbitalName=HOMO-9, OrbitalEnergy=-9.670, Occupation=2, Symmetry=ag
CubeName=t-14A_MO_42, OrbitalName=HOMO-8, OrbitalEnergy=-9.617, Occupation=2, Symmetry=au
CubeName=t-14A_MO_43, OrbitalName=HOMO-7, OrbitalEnergy=-9.501, Occupation=2, Symmetry=bu
CubeName=t-14A_MO_44, OrbitalName=HOMO-6, OrbitalEnergy=-9.417, Occupation=2, Symmetry=ag
CubeName=t-14A_MO_45, OrbitalName=HOMO-5, OrbitalEnergy=-9.279, Occupation=2, Symmetry=bg
CubeName=t-14A_MO_46, OrbitalName=HOMO-4, OrbitalEnergy=-8.743, Occupation=2, Symmetry=au
CubeName=t-14A_MO_47, OrbitalName=HOMO-3, OrbitalEnergy=-8.015, Occupation=2, Symmetry=bg
CubeName=t-14A_MO_48, OrbitalName=HOMO-2, OrbitalEnergy=-7.102, Occupation=2, Symmetry=au
CubeName=t-14A_MO_49, OrbitalName=HOMO-1, OrbitalEnergy=-6.022, Occupation=2, Symmetry=bg
CubeName=t-14A_MO_50, OrbitalName=HOMO, OrbitalEnergy=-4.846, Occupation=2, Symmetry=au
CubeName=t-14A_MO_51, OrbitalName=LUMO, OrbitalEnergy=-2.124, Occupation=0, Symmetry=bg
CubeName=t-14A_MO_52, OrbitalName=LUMO+1, OrbitalEnergy=-0.804, Occupation=0, Symmetry=au
CubeName=t-14A_MO_53, OrbitalName=LUMO+2, OrbitalEnergy=0.496, Occupation=0, Symmetry=bg
CubeName=t-14A_MO_54, OrbitalName=LUMO+3, OrbitalEnergy=1.614, Occupation=0, Symmetry=au
moleculeID=240
ShortName=t-16A, FullName=trans-16-acetylene, Formula=C16H18, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.75, EA=2.23, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/t-16A/charge0mult1/
CubeName=t-16A_MO_46, OrbitalName=HOMO-11, OrbitalEnergy=-9.771, Occupation=2, Symmetry=bu
CubeName=t-16A_MO_47, OrbitalName=HOMO-10, OrbitalEnergy=-9.645, Occupation=2, Symmetry=au
CubeName=t-16A_MO_48, OrbitalName=HOMO-9, OrbitalEnergy=-9.634, Occupation=2, Symmetry=ag
CubeName=t-16A_MO_49, OrbitalName=HOMO-8, OrbitalEnergy=-9.487, Occupation=2, Symmetry=bu
CubeName=t-16A_MO_50, OrbitalName=HOMO-7, OrbitalEnergy=-9.423, Occupation=2, Symmetry=ag
CubeName=t-16A_MO_51, OrbitalName=HOMO-6, OrbitalEnergy=-9.380, Occupation=2, Symmetry=bg
CubeName=t-16A_MO_52, OrbitalName=HOMO-5, OrbitalEnergy=-8.959, Occupation=2, Symmetry=au
CubeName=t-16A_MO_53, OrbitalName=HOMO-4, OrbitalEnergy=-8.384, Occupation=2, Symmetry=bg
CubeName=t-16A_MO_54, OrbitalName=HOMO-3, OrbitalEnergy=-7.660, Occupation=2, Symmetry=au
CubeName=t-16A_MO_55, OrbitalName=HOMO-2, OrbitalEnergy=-6.793, Occupation=2, Symmetry=bg
CubeName=t-16A_MO_56, OrbitalName=HOMO-1, OrbitalEnergy=-5.800, Occupation=2, Symmetry=au
CubeName=t-16A_MO_57, OrbitalName=HOMO, OrbitalEnergy=-4.748, Occupation=2, Symmetry=bg
CubeName=t-16A_MO_58, OrbitalName=LUMO, OrbitalEnergy=-2.228, Occupation=0, Symmetry=au
CubeName=t-16A_MO_59, OrbitalName=LUMO+1, OrbitalEnergy=-1.059, Occupation=0, Symmetry=bg
CubeName=t-16A_MO_60, OrbitalName=LUMO+2, OrbitalEnergy=0.121, Occupation=0, Symmetry=au
CubeName=t-16A_MO_61, OrbitalName=LUMO+3, OrbitalEnergy=1.186, Occupation=0, Symmetry=bg
moleculeID=241
ShortName=t-18A, FullName=trans-18-acetylene, Formula=C18H20, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.67, EA=2.31, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/t-18A/charge0mult1/
CubeName=t-18A_MO_53, OrbitalName=HOMO-11, OrbitalEnergy=-9.665, Occupation=2, Symmetry=au
CubeName=t-18A_MO_54, OrbitalName=HOMO-10, OrbitalEnergy=-9.610, Occupation=2, Symmetry=ag
CubeName=t-18A_MO_55, OrbitalName=HOMO-9, OrbitalEnergy=-9.477, Occupation=2, Symmetry=bu
CubeName=t-18A_MO_56, OrbitalName=HOMO-8, OrbitalEnergy=-9.452, Occupation=2, Symmetry=bg
CubeName=t-18A_MO_57, OrbitalName=HOMO-7, OrbitalEnergy=-9.428, Occupation=2, Symmetry=ag
CubeName=t-18A_MO_58, OrbitalName=HOMO-6, OrbitalEnergy=-9.111, Occupation=2, Symmetry=au
CubeName=t-18A_MO_59, OrbitalName=HOMO-5, OrbitalEnergy=-8.647, Occupation=2, Symmetry=bg
CubeName=t-18A_MO_60, OrbitalName=HOMO-4, OrbitalEnergy=-8.060, Occupation=2, Symmetry=au
CubeName=t-18A_MO_61, OrbitalName=HOMO-3, OrbitalEnergy=-7.354, Occupation=2, Symmetry=bg
CubeName=t-18A_MO_62, OrbitalName=HOMO-2, OrbitalEnergy=-6.535, Occupation=2, Symmetry=au
CubeName=t-18A_MO_63, OrbitalName=HOMO-1, OrbitalEnergy=-5.618, Occupation=2, Symmetry=bg
CubeName=t-18A_MO_64, OrbitalName=HOMO, OrbitalEnergy=-4.670, Occupation=2, Symmetry=au
CubeName=t-18A_MO_65, OrbitalName=LUMO, OrbitalEnergy=-2.310, Occupation=0, Symmetry=bg
CubeName=t-18A_MO_66, OrbitalName=LUMO+1, OrbitalEnergy=-1.265, Occupation=0, Symmetry=au
CubeName=t-18A_MO_67, OrbitalName=LUMO+2, OrbitalEnergy=-0.190, Occupation=0, Symmetry=bg
CubeName=t-18A_MO_68, OrbitalName=LUMO+3, OrbitalEnergy=0.813, Occupation=0, Symmetry=au
moleculeID=242
ShortName=t-20A, FullName=trans-20-acetylene, Formula=C20H22, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.61, EA=2.38, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/t-20A/charge0mult1/
CubeName=t-20A_MO_60, OrbitalName=HOMO-11, OrbitalEnergy=-9.592, Occupation=2, Symmetry=ag
CubeName=t-20A_MO_61, OrbitalName=HOMO-10, OrbitalEnergy=-9.504, Occupation=2, Symmetry=bg
CubeName=t-20A_MO_62, OrbitalName=HOMO-9, OrbitalEnergy=-9.470, Occupation=2, Symmetry=bu
CubeName=t-20A_MO_63, OrbitalName=HOMO-8, OrbitalEnergy=-9.432, Occupation=2, Symmetry=ag
CubeName=t-20A_MO_64, OrbitalName=HOMO-7, OrbitalEnergy=-9.224, Occupation=2, Symmetry=au
CubeName=t-20A_MO_65, OrbitalName=HOMO-6, OrbitalEnergy=-8.841, Occupation=2, Symmetry=bg
CubeName=t-20A_MO_66, OrbitalName=HOMO-5, OrbitalEnergy=-8.356, Occupation=2, Symmetry=au
CubeName=t-20A_MO_67, OrbitalName=HOMO-4, OrbitalEnergy=-7.771, Occupation=2, Symmetry=bg
CubeName=t-20A_MO_68, OrbitalName=HOMO-3, OrbitalEnergy=-7.090, Occupation=2, Symmetry=au
CubeName=t-20A_MO_69, OrbitalName=HOMO-2, OrbitalEnergy=-6.317, Occupation=2, Symmetry=bg
CubeName=t-20A_MO_70, OrbitalName=HOMO-1, OrbitalEnergy=-5.468, Occupation=2, Symmetry=au
CubeName=t-20A_MO_71, OrbitalName=HOMO, OrbitalEnergy=-4.605, Occupation=2, Symmetry=bg
CubeName=t-20A_MO_72, OrbitalName=LUMO, OrbitalEnergy=-2.378, Occupation=0, Symmetry=au
CubeName=t-20A_MO_73, OrbitalName=LUMO+1, OrbitalEnergy=-1.435, Occupation=0, Symmetry=bg
CubeName=t-20A_MO_74, OrbitalName=LUMO+2, OrbitalEnergy=-0.450, Occupation=0, Symmetry=au
CubeName=t-20A_MO_75, OrbitalName=LUMO+3, OrbitalEnergy=0.489, Occupation=0, Symmetry=bg
moleculeID=243
ShortName=t-2A, FullName=ethylene, Formula=C2H4, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.33, EA=0.39, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=12, PathToCubefiles=PBE/t-2A/charge0mult1/
CubeName=t-2A_MO_1, OrbitalName=HOMO-7, OrbitalEnergy=-269.232, Occupation=2, Symmetry=ag
CubeName=t-2A_MO_2, OrbitalName=HOMO-6, OrbitalEnergy=-269.213, Occupation=2, Symmetry=b2u
CubeName=t-2A_MO_3, OrbitalName=HOMO-5, OrbitalEnergy=-18.506, Occupation=2, Symmetry=ag
CubeName=t-2A_MO_4, OrbitalName=HOMO-4, OrbitalEnergy=-14.047, Occupation=2, Symmetry=b2u
CubeName=t-2A_MO_5, OrbitalName=HOMO-3, OrbitalEnergy=-11.216, Occupation=2, Symmetry=b3u
CubeName=t-2A_MO_6, OrbitalName=HOMO-2, OrbitalEnergy=-9.904, Occupation=2, Symmetry=ag
CubeName=t-2A_MO_7, OrbitalName=HOMO-1, OrbitalEnergy=-8.309, Occupation=2, Symmetry=b1g
CubeName=t-2A_MO_8, OrbitalName=HOMO, OrbitalEnergy=-6.333, Occupation=2, Symmetry=b1u
CubeName=t-2A_MO_9, OrbitalName=LUMO, OrbitalEnergy=-0.388, Occupation=0, Symmetry=b3g
CubeName=t-2A_MO_10, OrbitalName=LUMO+1, OrbitalEnergy=2.703, Occupation=0, Symmetry=ag
CubeName=t-2A_MO_11, OrbitalName=LUMO+2, OrbitalEnergy=3.102, Occupation=0, Symmetry=b3u
CubeName=t-2A_MO_12, OrbitalName=LUMO+3, OrbitalEnergy=3.623, Occupation=0, Symmetry=b2u
moleculeID=244
ShortName=t-4A, FullName=butadiene, Formula=C4H6, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.46, EA=1.41, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/t-4A/charge0mult1/
CubeName=t-4A_MO_4, OrbitalName=HOMO-11, OrbitalEnergy=-269.231, Occupation=2, Symmetry=ag
CubeName=t-4A_MO_5, OrbitalName=HOMO-10, OrbitalEnergy=-19.723, Occupation=2, Symmetry=ag
CubeName=t-4A_MO_6, OrbitalName=HOMO-9, OrbitalEnergy=-17.886, Occupation=2, Symmetry=bu
CubeName=t-4A_MO_7, OrbitalName=HOMO-8, OrbitalEnergy=-14.707, Occupation=2, Symmetry=ag
CubeName=t-4A_MO_8, OrbitalName=HOMO-7, OrbitalEnergy=-13.388, Occupation=2, Symmetry=bu
CubeName=t-4A_MO_9, OrbitalName=HOMO-6, OrbitalEnergy=-11.173, Occupation=2, Symmetry=bu
CubeName=t-4A_MO_10, OrbitalName=HOMO-5, OrbitalEnergy=-11.090, Occupation=2, Symmetry=ag
CubeName=t-4A_MO_11, OrbitalName=HOMO-4, OrbitalEnergy=-9.262, Occupation=2, Symmetry=ag
CubeName=t-4A_MO_12, OrbitalName=HOMO-3, OrbitalEnergy=-9.141, Occupation=2, Symmetry=bu
CubeName=t-4A_MO_13, OrbitalName=HOMO-2, OrbitalEnergy=-8.099, Occupation=2, Symmetry=ag
CubeName=t-4A_MO_14, OrbitalName=HOMO-1, OrbitalEnergy=-7.694, Occupation=2, Symmetry=au
CubeName=t-4A_MO_15, OrbitalName=HOMO, OrbitalEnergy=-5.460, Occupation=2, Symmetry=bg
CubeName=t-4A_MO_16, OrbitalName=LUMO, OrbitalEnergy=-1.405, Occupation=0, Symmetry=au
CubeName=t-4A_MO_17, OrbitalName=LUMO+1, OrbitalEnergy=1.331, Occupation=0, Symmetry=bg
CubeName=t-4A_MO_18, OrbitalName=LUMO+2, OrbitalEnergy=2.462, Occupation=0, Symmetry=bu
CubeName=t-4A_MO_19, OrbitalName=LUMO+3, OrbitalEnergy=2.770, Occupation=0, Symmetry=ag
moleculeID=245
ShortName=t-6A, FullName=hexatriene, Formula=C6H8, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.02, EA=1.92, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/t-6A/charge0mult1/
CubeName=t-6A_MO_11, OrbitalName=HOMO-11, OrbitalEnergy=-13.581, Occupation=2, Symmetry=bu
CubeName=t-6A_MO_12, OrbitalName=HOMO-10, OrbitalEnergy=-13.433, Occupation=2, Symmetry=ag
CubeName=t-6A_MO_13, OrbitalName=HOMO-9, OrbitalEnergy=-11.692, Occupation=2, Symmetry=ag
CubeName=t-6A_MO_14, OrbitalName=HOMO-8, OrbitalEnergy=-11.049, Occupation=2, Symmetry=bu
CubeName=t-6A_MO_15, OrbitalName=HOMO-7, OrbitalEnergy=-10.251, Occupation=2, Symmetry=bu
CubeName=t-6A_MO_16, OrbitalName=HOMO-6, OrbitalEnergy=-9.608, Occupation=2, Symmetry=ag
CubeName=t-6A_MO_17, OrbitalName=HOMO-5, OrbitalEnergy=-8.971, Occupation=2, Symmetry=ag
CubeName=t-6A_MO_18, OrbitalName=HOMO-4, OrbitalEnergy=-8.532, Occupation=2, Symmetry=bu
CubeName=t-6A_MO_19, OrbitalName=HOMO-3, OrbitalEnergy=-8.143, Occupation=2, Symmetry=au
CubeName=t-6A_MO_20, OrbitalName=HOMO-2, OrbitalEnergy=-8.109, Occupation=2, Symmetry=ag
CubeName=t-6A_MO_21, OrbitalName=HOMO-1, OrbitalEnergy=-6.877, Occupation=2, Symmetry=bg
CubeName=t-6A_MO_22, OrbitalName=HOMO, OrbitalEnergy=-5.018, Occupation=2, Symmetry=au
CubeName=t-6A_MO_23, OrbitalName=LUMO, OrbitalEnergy=-1.919, Occupation=0, Symmetry=bg
CubeName=t-6A_MO_24, OrbitalName=LUMO+1, OrbitalEnergy=0.360, Occupation=0, Symmetry=au
CubeName=t-6A_MO_25, OrbitalName=LUMO+2, OrbitalEnergy=1.770, Occupation=0, Symmetry=bg
CubeName=t-6A_MO_26, OrbitalName=LUMO+3, OrbitalEnergy=2.072, Occupation=0, Symmetry=bu
moleculeID=246
ShortName=t-8A, FullName=octatetraene, Formula=C8H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.75, EA=2.22, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/t-8A/charge0mult1/
CubeName=t-8A_MO_18, OrbitalName=HOMO-11, OrbitalEnergy=-11.369, Occupation=2, Symmetry=ag
CubeName=t-8A_MO_19, OrbitalName=HOMO-10, OrbitalEnergy=-10.735, Occupation=2, Symmetry=ag
CubeName=t-8A_MO_20, OrbitalName=HOMO-9, OrbitalEnergy=-10.061, Occupation=2, Symmetry=bu
CubeName=t-8A_MO_21, OrbitalName=HOMO-8, OrbitalEnergy=-9.497, Occupation=2, Symmetry=bu
CubeName=t-8A_MO_22, OrbitalName=HOMO-7, OrbitalEnergy=-9.085, Occupation=2, Symmetry=ag
CubeName=t-8A_MO_23, OrbitalName=HOMO-6, OrbitalEnergy=-8.737, Occupation=2, Symmetry=ag
CubeName=t-8A_MO_24, OrbitalName=HOMO-5, OrbitalEnergy=-8.349, Occupation=2, Symmetry=bu
CubeName=t-8A_MO_25, OrbitalName=HOMO-4, OrbitalEnergy=-8.341, Occupation=2, Symmetry=au
CubeName=t-8A_MO_26, OrbitalName=HOMO-3, OrbitalEnergy=-8.126, Occupation=2, Symmetry=ag
CubeName=t-8A_MO_27, OrbitalName=HOMO-2, OrbitalEnergy=-7.538, Occupation=2, Symmetry=bg
CubeName=t-8A_MO_28, OrbitalName=HOMO-1, OrbitalEnergy=-6.309, Occupation=2, Symmetry=au
CubeName=t-8A_MO_29, OrbitalName=HOMO, OrbitalEnergy=-4.751, Occupation=2, Symmetry=bg
CubeName=t-8A_MO_30, OrbitalName=LUMO, OrbitalEnergy=-2.224, Occupation=0, Symmetry=au
CubeName=t-8A_MO_31, OrbitalName=LUMO+1, OrbitalEnergy=-0.356, Occupation=0, Symmetry=bg
CubeName=t-8A_MO_32, OrbitalName=LUMO+2, OrbitalEnergy=1.167, Occupation=0, Symmetry=au
CubeName=t-8A_MO_33, OrbitalName=LUMO+3, OrbitalEnergy=1.886, Occupation=0, Symmetry=bu
moleculeID=247
ShortName=t-10A, FullName=decapentaene, Formula=C10H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.57, EA=2.42, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/t-10A/charge0mult1/
CubeName=t-10A_MO_25, OrbitalName=HOMO-11, OrbitalEnergy=-9.774, Occupation=2, Symmetry=ag
CubeName=t-10A_MO_26, OrbitalName=HOMO-10, OrbitalEnergy=-9.633, Occupation=2, Symmetry=bu
CubeName=t-10A_MO_27, OrbitalName=HOMO-9, OrbitalEnergy=-9.000, Occupation=2, Symmetry=bu
CubeName=t-10A_MO_28, OrbitalName=HOMO-8, OrbitalEnergy=-8.919, Occupation=2, Symmetry=ag
CubeName=t-10A_MO_29, OrbitalName=HOMO-7, OrbitalEnergy=-8.550, Occupation=2, Symmetry=ag
CubeName=t-10A_MO_30, OrbitalName=HOMO-6, OrbitalEnergy=-8.445, Occupation=2, Symmetry=au
CubeName=t-10A_MO_31, OrbitalName=HOMO-5, OrbitalEnergy=-8.282, Occupation=2, Symmetry=bu
CubeName=t-10A_MO_32, OrbitalName=HOMO-4, OrbitalEnergy=-8.136, Occupation=2, Symmetry=ag
CubeName=t-10A_MO_33, OrbitalName=HOMO-3, OrbitalEnergy=-7.894, Occupation=2, Symmetry=bg
CubeName=t-10A_MO_34, OrbitalName=HOMO-2, OrbitalEnergy=-7.036, Occupation=2, Symmetry=au
CubeName=t-10A_MO_35, OrbitalName=HOMO-1, OrbitalEnergy=-5.903, Occupation=2, Symmetry=bg
CubeName=t-10A_MO_36, OrbitalName=HOMO, OrbitalEnergy=-4.575, Occupation=2, Symmetry=au
CubeName=t-10A_MO_37, OrbitalName=LUMO, OrbitalEnergy=-2.424, Occupation=0, Symmetry=bg
CubeName=t-10A_MO_38, OrbitalName=LUMO+1, OrbitalEnergy=-0.865, Occupation=0, Symmetry=au
CubeName=t-10A_MO_39, OrbitalName=LUMO+2, OrbitalEnergy=0.561, Occupation=0, Symmetry=bg
CubeName=t-10A_MO_40, OrbitalName=LUMO+3, OrbitalEnergy=1.546, Occupation=0, Symmetry=au
moleculeID=248
ShortName=t-12A, FullName=trans-12-acetylene, Formula=C12H14, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.45, EA=2.57, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/t-12A/charge0mult1/
CubeName=t-12A_MO_32, OrbitalName=HOMO-11, OrbitalEnergy=-9.244, Occupation=2, Symmetry=ag
CubeName=t-12A_MO_33, OrbitalName=HOMO-10, OrbitalEnergy=-8.838, Occupation=2, Symmetry=ag
CubeName=t-12A_MO_34, OrbitalName=HOMO-9, OrbitalEnergy=-8.721, Occupation=2, Symmetry=bu
CubeName=t-12A_MO_35, OrbitalName=HOMO-8, OrbitalEnergy=-8.507, Occupation=2, Symmetry=au
CubeName=t-12A_MO_36, OrbitalName=HOMO-7, OrbitalEnergy=-8.447, Occupation=2, Symmetry=ag
CubeName=t-12A_MO_37, OrbitalName=HOMO-6, OrbitalEnergy=-8.251, Occupation=2, Symmetry=bu
CubeName=t-12A_MO_38, OrbitalName=HOMO-5, OrbitalEnergy=-8.144, Occupation=2, Symmetry=ag
CubeName=t-12A_MO_39, OrbitalName=HOMO-4, OrbitalEnergy=-8.105, Occupation=2, Symmetry=bg
CubeName=t-12A_MO_40, OrbitalName=HOMO-3, OrbitalEnergy=-7.476, Occupation=2, Symmetry=au
CubeName=t-12A_MO_41, OrbitalName=HOMO-2, OrbitalEnergy=-6.633, Occupation=2, Symmetry=bg
CubeName=t-12A_MO_42, OrbitalName=HOMO-1, OrbitalEnergy=-5.601, Occupation=2, Symmetry=au
CubeName=t-12A_MO_43, OrbitalName=HOMO, OrbitalEnergy=-4.448, Occupation=2, Symmetry=bg
CubeName=t-12A_MO_44, OrbitalName=LUMO, OrbitalEnergy=-2.566, Occupation=0, Symmetry=au
CubeName=t-12A_MO_45, OrbitalName=LUMO+1, OrbitalEnergy=-1.236, Occupation=0, Symmetry=bg
CubeName=t-12A_MO_46, OrbitalName=LUMO+2, OrbitalEnergy=0.052, Occupation=0, Symmetry=au
CubeName=t-12A_MO_47, OrbitalName=LUMO+3, OrbitalEnergy=1.093, Occupation=0, Symmetry=bg
moleculeID=249
ShortName=t-14A, FullName=trans-14-acetylene, Formula=C14H16, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.35, EA=2.67, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/t-14A/charge0mult1/
CubeName=t-14A_MO_39, OrbitalName=HOMO-11, OrbitalEnergy=-8.772, Occupation=2, Symmetry=ag
CubeName=t-14A_MO_40, OrbitalName=HOMO-10, OrbitalEnergy=-8.570, Occupation=2, Symmetry=bu
CubeName=t-14A_MO_41, OrbitalName=HOMO-9, OrbitalEnergy=-8.545, Occupation=2, Symmetry=au
CubeName=t-14A_MO_42, OrbitalName=HOMO-8, OrbitalEnergy=-8.391, Occupation=2, Symmetry=ag
CubeName=t-14A_MO_43, OrbitalName=HOMO-7, OrbitalEnergy=-8.241, Occupation=2, Symmetry=bg
CubeName=t-14A_MO_44, OrbitalName=HOMO-6, OrbitalEnergy=-8.233, Occupation=2, Symmetry=bu
CubeName=t-14A_MO_45, OrbitalName=HOMO-5, OrbitalEnergy=-8.151, Occupation=2, Symmetry=ag
CubeName=t-14A_MO_46, OrbitalName=HOMO-4, OrbitalEnergy=-7.761, Occupation=2, Symmetry=au
CubeName=t-14A_MO_47, OrbitalName=HOMO-3, OrbitalEnergy=-7.113, Occupation=2, Symmetry=bg
CubeName=t-14A_MO_48, OrbitalName=HOMO-2, OrbitalEnergy=-6.308, Occupation=2, Symmetry=au
CubeName=t-14A_MO_49, OrbitalName=HOMO-1, OrbitalEnergy=-5.368, Occupation=2, Symmetry=bg
CubeName=t-14A_MO_50, OrbitalName=HOMO, OrbitalEnergy=-4.354, Occupation=2, Symmetry=au
CubeName=t-14A_MO_51, OrbitalName=LUMO, OrbitalEnergy=-2.673, Occupation=0, Symmetry=bg
CubeName=t-14A_MO_52, OrbitalName=LUMO+1, OrbitalEnergy=-1.518, Occupation=0, Symmetry=au
CubeName=t-14A_MO_53, OrbitalName=LUMO+2, OrbitalEnergy=-0.361, Occupation=0, Symmetry=bg
CubeName=t-14A_MO_54, OrbitalName=LUMO+3, OrbitalEnergy=0.654, Occupation=0, Symmetry=au
moleculeID=250
ShortName=t-16A, FullName=trans-16-acetylene, Formula=C16H18, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.28, EA=2.75, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/t-16A/charge0mult1/
CubeName=t-16A_MO_46, OrbitalName=HOMO-11, OrbitalEnergy=-8.572, Occupation=2, Symmetry=au
CubeName=t-16A_MO_47, OrbitalName=HOMO-10, OrbitalEnergy=-8.486, Occupation=2, Symmetry=bu
CubeName=t-16A_MO_48, OrbitalName=HOMO-9, OrbitalEnergy=-8.358, Occupation=2, Symmetry=ag
CubeName=t-16A_MO_49, OrbitalName=HOMO-8, OrbitalEnergy=-8.333, Occupation=2, Symmetry=bg
CubeName=t-16A_MO_50, OrbitalName=HOMO-7, OrbitalEnergy=-8.221, Occupation=2, Symmetry=bu
CubeName=t-16A_MO_51, OrbitalName=HOMO-6, OrbitalEnergy=-8.157, Occupation=2, Symmetry=ag
CubeName=t-16A_MO_52, OrbitalName=HOMO-5, OrbitalEnergy=-7.955, Occupation=2, Symmetry=au
CubeName=t-16A_MO_53, OrbitalName=HOMO-4, OrbitalEnergy=-7.443, Occupation=2, Symmetry=bg
CubeName=t-16A_MO_54, OrbitalName=HOMO-3, OrbitalEnergy=-6.802, Occupation=2, Symmetry=au
CubeName=t-16A_MO_55, OrbitalName=HOMO-2, OrbitalEnergy=-6.043, Occupation=2, Symmetry=bg
CubeName=t-16A_MO_56, OrbitalName=HOMO-1, OrbitalEnergy=-5.184, Occupation=2, Symmetry=au
CubeName=t-16A_MO_57, OrbitalName=HOMO, OrbitalEnergy=-4.280, Occupation=2, Symmetry=bg
CubeName=t-16A_MO_58, OrbitalName=LUMO, OrbitalEnergy=-2.754, Occupation=0, Symmetry=au
CubeName=t-16A_MO_59, OrbitalName=LUMO+1, OrbitalEnergy=-1.737, Occupation=0, Symmetry=bg
CubeName=t-16A_MO_60, OrbitalName=LUMO+2, OrbitalEnergy=-0.695, Occupation=0, Symmetry=au
CubeName=t-16A_MO_61, OrbitalName=LUMO+3, OrbitalEnergy=0.263, Occupation=0, Symmetry=bg
moleculeID=251
ShortName=t-18A, FullName=trans-18-acetylene, Formula=C18H20, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.22, EA=2.82, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/t-18A/charge0mult1/
CubeName=t-18A_MO_53, OrbitalName=HOMO-11, OrbitalEnergy=-8.436, Occupation=2, Symmetry=bu
CubeName=t-18A_MO_54, OrbitalName=HOMO-10, OrbitalEnergy=-8.399, Occupation=2, Symmetry=bg
CubeName=t-18A_MO_55, OrbitalName=HOMO-9, OrbitalEnergy=-8.336, Occupation=2, Symmetry=ag
CubeName=t-18A_MO_56, OrbitalName=HOMO-8, OrbitalEnergy=-8.212, Occupation=2, Symmetry=bu
CubeName=t-18A_MO_57, OrbitalName=HOMO-7, OrbitalEnergy=-8.161, Occupation=2, Symmetry=ag
CubeName=t-18A_MO_58, OrbitalName=HOMO-6, OrbitalEnergy=-8.093, Occupation=2, Symmetry=au
CubeName=t-18A_MO_59, OrbitalName=HOMO-5, OrbitalEnergy=-7.678, Occupation=2, Symmetry=bg
CubeName=t-18A_MO_60, OrbitalName=HOMO-4, OrbitalEnergy=-7.158, Occupation=2, Symmetry=au
CubeName=t-18A_MO_61, OrbitalName=HOMO-3, OrbitalEnergy=-6.537, Occupation=2, Symmetry=bg
CubeName=t-18A_MO_62, OrbitalName=HOMO-2, OrbitalEnergy=-5.823, Occupation=2, Symmetry=au
CubeName=t-18A_MO_63, OrbitalName=HOMO-1, OrbitalEnergy=-5.034, Occupation=2, Symmetry=bg
CubeName=t-18A_MO_64, OrbitalName=HOMO, OrbitalEnergy=-4.221, Occupation=2, Symmetry=au
CubeName=t-18A_MO_65, OrbitalName=LUMO, OrbitalEnergy=-2.819, Occupation=0, Symmetry=bg
CubeName=t-18A_MO_66, OrbitalName=LUMO+1, OrbitalEnergy=-1.912, Occupation=0, Symmetry=au
CubeName=t-18A_MO_67, OrbitalName=LUMO+2, OrbitalEnergy=-0.969, Occupation=0, Symmetry=bg
CubeName=t-18A_MO_68, OrbitalName=LUMO+3, OrbitalEnergy=-0.074, Occupation=0, Symmetry=au
moleculeID=252
ShortName=t-20A, FullName=trans-20-acetylene, Formula=C20H22, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.17, EA=2.87, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/t-20A/charge0mult1/
CubeName=t-20A_MO_60, OrbitalName=HOMO-11, OrbitalEnergy=-8.404, Occupation=2, Symmetry=bu
CubeName=t-20A_MO_61, OrbitalName=HOMO-10, OrbitalEnergy=-8.320, Occupation=2, Symmetry=ag
CubeName=t-20A_MO_62, OrbitalName=HOMO-9, OrbitalEnergy=-8.205, Occupation=2, Symmetry=bu
CubeName=t-20A_MO_63, OrbitalName=HOMO-8, OrbitalEnergy=-8.195, Occupation=2, Symmetry=au
CubeName=t-20A_MO_64, OrbitalName=HOMO-7, OrbitalEnergy=-8.165, Occupation=2, Symmetry=ag
CubeName=t-20A_MO_65, OrbitalName=HOMO-6, OrbitalEnergy=-7.853, Occupation=2, Symmetry=bg
CubeName=t-20A_MO_66, OrbitalName=HOMO-5, OrbitalEnergy=-7.422, Occupation=2, Symmetry=au
CubeName=t-20A_MO_67, OrbitalName=HOMO-4, OrbitalEnergy=-6.905, Occupation=2, Symmetry=bg
CubeName=t-20A_MO_68, OrbitalName=HOMO-3, OrbitalEnergy=-6.308, Occupation=2, Symmetry=au
CubeName=t-20A_MO_69, OrbitalName=HOMO-2, OrbitalEnergy=-5.639, Occupation=2, Symmetry=bg
CubeName=t-20A_MO_70, OrbitalName=HOMO-1, OrbitalEnergy=-4.911, Occupation=2, Symmetry=au
CubeName=t-20A_MO_71, OrbitalName=HOMO, OrbitalEnergy=-4.174, Occupation=2, Symmetry=bg
CubeName=t-20A_MO_72, OrbitalName=LUMO, OrbitalEnergy=-2.871, Occupation=0, Symmetry=au
CubeName=t-20A_MO_73, OrbitalName=LUMO+1, OrbitalEnergy=-2.056, Occupation=0, Symmetry=bg
CubeName=t-20A_MO_74, OrbitalName=LUMO+2, OrbitalEnergy=-1.196, Occupation=0, Symmetry=au
CubeName=t-20A_MO_75, OrbitalName=LUMO+3, OrbitalEnergy=-0.364, Occupation=0, Symmetry=bg
moleculeID=253
ShortName=t-2A, FullName=ethylene, Formula=C2H4, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.15, EA=-0.32, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=12, PathToCubefiles=HSE/t-2A/charge0mult1/
CubeName=t-2A_MO_1, OrbitalName=HOMO-7, OrbitalEnergy=-278.055, Occupation=2, Symmetry=ag
CubeName=t-2A_MO_2, OrbitalName=HOMO-6, OrbitalEnergy=-278.029, Occupation=2, Symmetry=b2u
CubeName=t-2A_MO_3, OrbitalName=HOMO-5, OrbitalEnergy=-20.726, Occupation=2, Symmetry=ag
CubeName=t-2A_MO_4, OrbitalName=HOMO-4, OrbitalEnergy=-15.741, Occupation=2, Symmetry=b2u
CubeName=t-2A_MO_5, OrbitalName=HOMO-3, OrbitalEnergy=-12.581, Occupation=2, Symmetry=b3u
CubeName=t-2A_MO_6, OrbitalName=HOMO-2, OrbitalEnergy=-11.228, Occupation=2, Symmetry=ag
CubeName=t-2A_MO_7, OrbitalName=HOMO-1, OrbitalEnergy=-9.462, Occupation=2, Symmetry=b1g
CubeName=t-2A_MO_8, OrbitalName=HOMO, OrbitalEnergy=-7.151, Occupation=2, Symmetry=b1u
CubeName=t-2A_MO_9, OrbitalName=LUMO, OrbitalEnergy=0.317, Occupation=0, Symmetry=b3g
CubeName=t-2A_MO_10, OrbitalName=LUMO+1, OrbitalEnergy=3.296, Occupation=0, Symmetry=ag
CubeName=t-2A_MO_11, OrbitalName=LUMO+2, OrbitalEnergy=3.742, Occupation=0, Symmetry=b3u
CubeName=t-2A_MO_12, OrbitalName=LUMO+3, OrbitalEnergy=4.267, Occupation=0, Symmetry=b2u
moleculeID=254
ShortName=t-4A, FullName=butadiene, Formula=C4H6, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.11, EA=0.84, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/t-4A/charge0mult1/
CubeName=t-4A_MO_4, OrbitalName=HOMO-11, OrbitalEnergy=-278.057, Occupation=2, Symmetry=bu
CubeName=t-4A_MO_5, OrbitalName=HOMO-10, OrbitalEnergy=-22.036, Occupation=2, Symmetry=ag
CubeName=t-4A_MO_6, OrbitalName=HOMO-9, OrbitalEnergy=-20.030, Occupation=2, Symmetry=bu
CubeName=t-4A_MO_7, OrbitalName=HOMO-8, OrbitalEnergy=-16.481, Occupation=2, Symmetry=ag
CubeName=t-4A_MO_8, OrbitalName=HOMO-7, OrbitalEnergy=-14.979, Occupation=2, Symmetry=bu
CubeName=t-4A_MO_9, OrbitalName=HOMO-6, OrbitalEnergy=-12.571, Occupation=2, Symmetry=bu
CubeName=t-4A_MO_10, OrbitalName=HOMO-5, OrbitalEnergy=-12.444, Occupation=2, Symmetry=ag
CubeName=t-4A_MO_11, OrbitalName=HOMO-4, OrbitalEnergy=-10.530, Occupation=2, Symmetry=ag
CubeName=t-4A_MO_12, OrbitalName=HOMO-3, OrbitalEnergy=-10.360, Occupation=2, Symmetry=bu
CubeName=t-4A_MO_13, OrbitalName=HOMO-2, OrbitalEnergy=-9.218, Occupation=2, Symmetry=ag
CubeName=t-4A_MO_14, OrbitalName=HOMO-1, OrbitalEnergy=-8.626, Occupation=2, Symmetry=au
CubeName=t-4A_MO_15, OrbitalName=HOMO, OrbitalEnergy=-6.108, Occupation=2, Symmetry=bg
CubeName=t-4A_MO_16, OrbitalName=LUMO, OrbitalEnergy=-0.842, Occupation=0, Symmetry=au
CubeName=t-4A_MO_17, OrbitalName=LUMO+1, OrbitalEnergy=2.155, Occupation=0, Symmetry=bg
CubeName=t-4A_MO_18, OrbitalName=LUMO+2, OrbitalEnergy=3.074, Occupation=0, Symmetry=bu
CubeName=t-4A_MO_19, OrbitalName=LUMO+3, OrbitalEnergy=3.374, Occupation=0, Symmetry=ag
moleculeID=255
ShortName=t-6A, FullName=hexatriene, Formula=C6H8, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.57, EA=1.45, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/t-6A/charge0mult1/
CubeName=t-6A_MO_11, OrbitalName=HOMO-11, OrbitalEnergy=-15.169, Occupation=2, Symmetry=bu
CubeName=t-6A_MO_12, OrbitalName=HOMO-10, OrbitalEnergy=-15.077, Occupation=2, Symmetry=ag
CubeName=t-6A_MO_13, OrbitalName=HOMO-9, OrbitalEnergy=-13.102, Occupation=2, Symmetry=ag
CubeName=t-6A_MO_14, OrbitalName=HOMO-8, OrbitalEnergy=-12.411, Occupation=2, Symmetry=bu
CubeName=t-6A_MO_15, OrbitalName=HOMO-7, OrbitalEnergy=-11.581, Occupation=2, Symmetry=bu
CubeName=t-6A_MO_16, OrbitalName=HOMO-6, OrbitalEnergy=-10.877, Occupation=2, Symmetry=ag
CubeName=t-6A_MO_17, OrbitalName=HOMO-5, OrbitalEnergy=-10.205, Occupation=2, Symmetry=ag
CubeName=t-6A_MO_18, OrbitalName=HOMO-4, OrbitalEnergy=-9.696, Occupation=2, Symmetry=bu
CubeName=t-6A_MO_19, OrbitalName=HOMO-3, OrbitalEnergy=-9.225, Occupation=2, Symmetry=ag
CubeName=t-6A_MO_20, OrbitalName=HOMO-2, OrbitalEnergy=-9.124, Occupation=2, Symmetry=au
CubeName=t-6A_MO_21, OrbitalName=HOMO-1, OrbitalEnergy=-7.687, Occupation=2, Symmetry=bg
CubeName=t-6A_MO_22, OrbitalName=HOMO, OrbitalEnergy=-5.567, Occupation=2, Symmetry=au
CubeName=t-6A_MO_23, OrbitalName=LUMO, OrbitalEnergy=-1.454, Occupation=0, Symmetry=bg
CubeName=t-6A_MO_24, OrbitalName=LUMO+1, OrbitalEnergy=1.093, Occupation=0, Symmetry=au
CubeName=t-6A_MO_25, OrbitalName=LUMO+2, OrbitalEnergy=2.618, Occupation=0, Symmetry=bg
CubeName=t-6A_MO_26, OrbitalName=LUMO+3, OrbitalEnergy=2.664, Occupation=0, Symmetry=bu
moleculeID=256
ShortName=t-8A, FullName=octatetraene, Formula=C8H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.23, EA=1.82, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/t-8A/charge0mult1/
CubeName=t-8A_MO_18, OrbitalName=HOMO-11, OrbitalEnergy=-12.782, Occupation=2, Symmetry=ag
CubeName=t-8A_MO_19, OrbitalName=HOMO-10, OrbitalEnergy=-12.066, Occupation=2, Symmetry=ag
CubeName=t-8A_MO_20, OrbitalName=HOMO-9, OrbitalEnergy=-11.383, Occupation=2, Symmetry=bu
CubeName=t-8A_MO_21, OrbitalName=HOMO-8, OrbitalEnergy=-10.751, Occupation=2, Symmetry=bu
CubeName=t-8A_MO_22, OrbitalName=HOMO-7, OrbitalEnergy=-10.331, Occupation=2, Symmetry=ag
CubeName=t-8A_MO_23, OrbitalName=HOMO-6, OrbitalEnergy=-9.927, Occupation=2, Symmetry=ag
CubeName=t-8A_MO_24, OrbitalName=HOMO-5, OrbitalEnergy=-9.490, Occupation=2, Symmetry=bu
CubeName=t-8A_MO_25, OrbitalName=HOMO-4, OrbitalEnergy=-9.344, Occupation=2, Symmetry=au
CubeName=t-8A_MO_26, OrbitalName=HOMO-3, OrbitalEnergy=-9.244, Occupation=2, Symmetry=ag
CubeName=t-8A_MO_27, OrbitalName=HOMO-2, OrbitalEnergy=-8.431, Occupation=2, Symmetry=bg
CubeName=t-8A_MO_28, OrbitalName=HOMO-1, OrbitalEnergy=-7.021, Occupation=2, Symmetry=au
CubeName=t-8A_MO_29, OrbitalName=HOMO, OrbitalEnergy=-5.235, Occupation=2, Symmetry=bg
CubeName=t-8A_MO_30, OrbitalName=LUMO, OrbitalEnergy=-1.824, Occupation=0, Symmetry=au
CubeName=t-8A_MO_31, OrbitalName=LUMO+1, OrbitalEnergy=0.285, Occupation=0, Symmetry=bg
CubeName=t-8A_MO_32, OrbitalName=LUMO+2, OrbitalEnergy=1.978, Occupation=0, Symmetry=au
CubeName=t-8A_MO_33, OrbitalName=LUMO+3, OrbitalEnergy=2.469, Occupation=0, Symmetry=bu
moleculeID=257
ShortName=t-10A, FullName=decapentaene, Formula=C10H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.01, EA=2.07, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/t-10A/charge0mult1/
CubeName=t-10A_MO_25, OrbitalName=HOMO-11, OrbitalEnergy=-11.043, Occupation=2, Symmetry=ag
CubeName=t-10A_MO_26, OrbitalName=HOMO-10, OrbitalEnergy=-10.928, Occupation=2, Symmetry=bu
CubeName=t-10A_MO_27, OrbitalName=HOMO-9, OrbitalEnergy=-10.207, Occupation=2, Symmetry=bu
CubeName=t-10A_MO_28, OrbitalName=HOMO-8, OrbitalEnergy=-10.156, Occupation=2, Symmetry=ag
CubeName=t-10A_MO_29, OrbitalName=HOMO-7, OrbitalEnergy=-9.711, Occupation=2, Symmetry=ag
CubeName=t-10A_MO_30, OrbitalName=HOMO-6, OrbitalEnergy=-9.461, Occupation=2, Symmetry=au
CubeName=t-10A_MO_31, OrbitalName=HOMO-5, OrbitalEnergy=-9.413, Occupation=2, Symmetry=bu
CubeName=t-10A_MO_32, OrbitalName=HOMO-4, OrbitalEnergy=-9.257, Occupation=2, Symmetry=ag
CubeName=t-10A_MO_33, OrbitalName=HOMO-3, OrbitalEnergy=-8.833, Occupation=2, Symmetry=bg
CubeName=t-10A_MO_34, OrbitalName=HOMO-2, OrbitalEnergy=-7.849, Occupation=2, Symmetry=au
CubeName=t-10A_MO_35, OrbitalName=HOMO-1, OrbitalEnergy=-6.541, Occupation=2, Symmetry=bg
CubeName=t-10A_MO_36, OrbitalName=HOMO, OrbitalEnergy=-5.012, Occupation=2, Symmetry=au
CubeName=t-10A_MO_37, OrbitalName=LUMO, OrbitalEnergy=-2.073, Occupation=0, Symmetry=bg
CubeName=t-10A_MO_38, OrbitalName=LUMO+1, OrbitalEnergy=-0.299, Occupation=0, Symmetry=au
CubeName=t-10A_MO_39, OrbitalName=LUMO+2, OrbitalEnergy=1.307, Occupation=0, Symmetry=bg
CubeName=t-10A_MO_40, OrbitalName=LUMO+3, OrbitalEnergy=2.360, Occupation=0, Symmetry=bu
moleculeID=258
ShortName=t-12A, FullName=trans-12-acetylene, Formula=C12H14, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.85, EA=2.25, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/t-12A/charge0mult1/
CubeName=t-12A_MO_32, OrbitalName=HOMO-11, OrbitalEnergy=-10.474, Occupation=2, Symmetry=ag
CubeName=t-12A_MO_33, OrbitalName=HOMO-10, OrbitalEnergy=-10.066, Occupation=2, Symmetry=ag
CubeName=t-12A_MO_34, OrbitalName=HOMO-9, OrbitalEnergy=-9.901, Occupation=2, Symmetry=bu
CubeName=t-12A_MO_35, OrbitalName=HOMO-8, OrbitalEnergy=-9.594, Occupation=2, Symmetry=ag
CubeName=t-12A_MO_36, OrbitalName=HOMO-7, OrbitalEnergy=-9.531, Occupation=2, Symmetry=au
CubeName=t-12A_MO_37, OrbitalName=HOMO-6, OrbitalEnergy=-9.377, Occupation=2, Symmetry=bu
CubeName=t-12A_MO_38, OrbitalName=HOMO-5, OrbitalEnergy=-9.267, Occupation=2, Symmetry=ag
CubeName=t-12A_MO_39, OrbitalName=HOMO-4, OrbitalEnergy=-9.073, Occupation=2, Symmetry=bg
CubeName=t-12A_MO_40, OrbitalName=HOMO-3, OrbitalEnergy=-8.352, Occupation=2, Symmetry=au
CubeName=t-12A_MO_41, OrbitalName=HOMO-2, OrbitalEnergy=-7.378, Occupation=2, Symmetry=bg
CubeName=t-12A_MO_42, OrbitalName=HOMO-1, OrbitalEnergy=-6.181, Occupation=2, Symmetry=au
CubeName=t-12A_MO_43, OrbitalName=HOMO, OrbitalEnergy=-4.852, Occupation=2, Symmetry=bg
CubeName=t-12A_MO_44, OrbitalName=LUMO, OrbitalEnergy=-2.250, Occupation=0, Symmetry=au
CubeName=t-12A_MO_45, OrbitalName=LUMO+1, OrbitalEnergy=-0.731, Occupation=0, Symmetry=bg
CubeName=t-12A_MO_46, OrbitalName=LUMO+2, OrbitalEnergy=0.733, Occupation=0, Symmetry=au
CubeName=t-12A_MO_47, OrbitalName=LUMO+3, OrbitalEnergy=1.895, Occupation=0, Symmetry=bg
moleculeID=259
ShortName=t-14A, FullName=trans-14-acetylene, Formula=C14H16, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.73, EA=2.38, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/t-14A/charge0mult1/
CubeName=t-14A_MO_39, OrbitalName=HOMO-11, OrbitalEnergy=-9.981, Occupation=2, Symmetry=ag
CubeName=t-14A_MO_40, OrbitalName=HOMO-10, OrbitalEnergy=-9.733, Occupation=2, Symmetry=bu
CubeName=t-14A_MO_41, OrbitalName=HOMO-9, OrbitalEnergy=-9.574, Occupation=2, Symmetry=au
CubeName=t-14A_MO_42, OrbitalName=HOMO-8, OrbitalEnergy=-9.530, Occupation=2, Symmetry=ag
CubeName=t-14A_MO_43, OrbitalName=HOMO-7, OrbitalEnergy=-9.357, Occupation=2, Symmetry=bu
CubeName=t-14A_MO_44, OrbitalName=HOMO-6, OrbitalEnergy=-9.275, Occupation=2, Symmetry=ag
CubeName=t-14A_MO_45, OrbitalName=HOMO-5, OrbitalEnergy=-9.227, Occupation=2, Symmetry=bg
CubeName=t-14A_MO_46, OrbitalName=HOMO-4, OrbitalEnergy=-8.676, Occupation=2, Symmetry=au
CubeName=t-14A_MO_47, OrbitalName=HOMO-3, OrbitalEnergy=-7.929, Occupation=2, Symmetry=bg
CubeName=t-14A_MO_48, OrbitalName=HOMO-2, OrbitalEnergy=-6.995, Occupation=2, Symmetry=au
CubeName=t-14A_MO_49, OrbitalName=HOMO-1, OrbitalEnergy=-5.901, Occupation=2, Symmetry=bg
CubeName=t-14A_MO_50, OrbitalName=HOMO, OrbitalEnergy=-4.731, Occupation=2, Symmetry=au
CubeName=t-14A_MO_51, OrbitalName=LUMO, OrbitalEnergy=-2.383, Occupation=0, Symmetry=bg
CubeName=t-14A_MO_52, OrbitalName=LUMO+1, OrbitalEnergy=-1.062, Occupation=0, Symmetry=au
CubeName=t-14A_MO_53, OrbitalName=LUMO+2, OrbitalEnergy=0.261, Occupation=0, Symmetry=bg
CubeName=t-14A_MO_54, OrbitalName=LUMO+3, OrbitalEnergy=1.407, Occupation=0, Symmetry=au
moleculeID=260
ShortName=t-16A, FullName=trans-16-acetylene, Formula=C16H18, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.64, EA=2.49, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/t-16A/charge0mult1/
CubeName=t-16A_MO_46, OrbitalName=HOMO-11, OrbitalEnergy=-9.637, Occupation=2, Symmetry=bu
CubeName=t-16A_MO_47, OrbitalName=HOMO-10, OrbitalEnergy=-9.603, Occupation=2, Symmetry=au
CubeName=t-16A_MO_48, OrbitalName=HOMO-9, OrbitalEnergy=-9.491, Occupation=2, Symmetry=ag
CubeName=t-16A_MO_49, OrbitalName=HOMO-8, OrbitalEnergy=-9.344, Occupation=2, Symmetry=bu
CubeName=t-16A_MO_50, OrbitalName=HOMO-7, OrbitalEnergy=-9.332, Occupation=2, Symmetry=bg
CubeName=t-16A_MO_51, OrbitalName=HOMO-6, OrbitalEnergy=-9.282, Occupation=2, Symmetry=ag
CubeName=t-16A_MO_52, OrbitalName=HOMO-5, OrbitalEnergy=-8.898, Occupation=2, Symmetry=au
CubeName=t-16A_MO_53, OrbitalName=HOMO-4, OrbitalEnergy=-8.308, Occupation=2, Symmetry=bg
CubeName=t-16A_MO_54, OrbitalName=HOMO-3, OrbitalEnergy=-7.566, Occupation=2, Symmetry=au
CubeName=t-16A_MO_55, OrbitalName=HOMO-2, OrbitalEnergy=-6.681, Occupation=2, Symmetry=bg
CubeName=t-16A_MO_56, OrbitalName=HOMO-1, OrbitalEnergy=-5.679, Occupation=2, Symmetry=au
CubeName=t-16A_MO_57, OrbitalName=HOMO, OrbitalEnergy=-4.637, Occupation=2, Symmetry=bg
CubeName=t-16A_MO_58, OrbitalName=LUMO, OrbitalEnergy=-2.486, Occupation=0, Symmetry=au
CubeName=t-16A_MO_59, OrbitalName=LUMO+1, OrbitalEnergy=-1.321, Occupation=0, Symmetry=bg
CubeName=t-16A_MO_60, OrbitalName=LUMO+2, OrbitalEnergy=-0.125, Occupation=0, Symmetry=au
CubeName=t-16A_MO_61, OrbitalName=LUMO+3, OrbitalEnergy=0.966, Occupation=0, Symmetry=bg
moleculeID=261
ShortName=t-18A, FullName=trans-18-acetylene, Formula=C18H20, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.56, EA=2.57, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/t-18A/charge0mult1/
CubeName=t-18A_MO_53, OrbitalName=HOMO-11, OrbitalEnergy=-9.580, Occupation=2, Symmetry=bu
CubeName=t-18A_MO_54, OrbitalName=HOMO-10, OrbitalEnergy=-9.467, Occupation=2, Symmetry=ag
CubeName=t-18A_MO_55, OrbitalName=HOMO-9, OrbitalEnergy=-9.406, Occupation=2, Symmetry=bg
CubeName=t-18A_MO_56, OrbitalName=HOMO-8, OrbitalEnergy=-9.335, Occupation=2, Symmetry=bu
CubeName=t-18A_MO_57, OrbitalName=HOMO-7, OrbitalEnergy=-9.288, Occupation=2, Symmetry=ag
CubeName=t-18A_MO_58, OrbitalName=HOMO-6, OrbitalEnergy=-9.056, Occupation=2, Symmetry=au
CubeName=t-18A_MO_59, OrbitalName=HOMO-5, OrbitalEnergy=-8.579, Occupation=2, Symmetry=bg
CubeName=t-18A_MO_60, OrbitalName=HOMO-4, OrbitalEnergy=-7.976, Occupation=2, Symmetry=au
CubeName=t-18A_MO_61, OrbitalName=HOMO-3, OrbitalEnergy=-7.253, Occupation=2, Symmetry=bg
CubeName=t-18A_MO_62, OrbitalName=HOMO-2, OrbitalEnergy=-6.419, Occupation=2, Symmetry=au
CubeName=t-18A_MO_63, OrbitalName=HOMO-1, OrbitalEnergy=-5.498, Occupation=2, Symmetry=bg
CubeName=t-18A_MO_64, OrbitalName=HOMO, OrbitalEnergy=-4.561, Occupation=2, Symmetry=au
CubeName=t-18A_MO_65, OrbitalName=LUMO, OrbitalEnergy=-2.568, Occupation=0, Symmetry=bg
CubeName=t-18A_MO_66, OrbitalName=LUMO+1, OrbitalEnergy=-1.529, Occupation=0, Symmetry=au
CubeName=t-18A_MO_67, OrbitalName=LUMO+2, OrbitalEnergy=-0.443, Occupation=0, Symmetry=bg
CubeName=t-18A_MO_68, OrbitalName=LUMO+3, OrbitalEnergy=0.581, Occupation=0, Symmetry=au
moleculeID=262
ShortName=t-20A, FullName=trans-20-acetylene, Formula=C20H22, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.50, EA=2.63, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/t-20A/charge0mult1/
CubeName=t-20A_MO_60, OrbitalName=HOMO-11, OrbitalEnergy=-9.460, Occupation=2, Symmetry=bg
CubeName=t-20A_MO_61, OrbitalName=HOMO-10, OrbitalEnergy=-9.449, Occupation=2, Symmetry=ag
CubeName=t-20A_MO_62, OrbitalName=HOMO-9, OrbitalEnergy=-9.329, Occupation=2, Symmetry=bu
CubeName=t-20A_MO_63, OrbitalName=HOMO-8, OrbitalEnergy=-9.292, Occupation=2, Symmetry=ag
CubeName=t-20A_MO_64, OrbitalName=HOMO-7, OrbitalEnergy=-9.172, Occupation=2, Symmetry=au
CubeName=t-20A_MO_65, OrbitalName=HOMO-6, OrbitalEnergy=-8.779, Occupation=2, Symmetry=bg
CubeName=t-20A_MO_66, OrbitalName=HOMO-5, OrbitalEnergy=-8.281, Occupation=2, Symmetry=au
CubeName=t-20A_MO_67, OrbitalName=HOMO-4, OrbitalEnergy=-7.681, Occupation=2, Symmetry=bg
CubeName=t-20A_MO_68, OrbitalName=HOMO-3, OrbitalEnergy=-6.984, Occupation=2, Symmetry=au
CubeName=t-20A_MO_69, OrbitalName=HOMO-2, OrbitalEnergy=-6.199, Occupation=2, Symmetry=bg
CubeName=t-20A_MO_70, OrbitalName=HOMO-1, OrbitalEnergy=-5.349, Occupation=2, Symmetry=au
CubeName=t-20A_MO_71, OrbitalName=HOMO, OrbitalEnergy=-4.500, Occupation=2, Symmetry=bg
CubeName=t-20A_MO_72, OrbitalName=LUMO, OrbitalEnergy=-2.634, Occupation=0, Symmetry=au
CubeName=t-20A_MO_73, OrbitalName=LUMO+1, OrbitalEnergy=-1.700, Occupation=0, Symmetry=bg
CubeName=t-20A_MO_74, OrbitalName=LUMO+2, OrbitalEnergy=-0.708, Occupation=0, Symmetry=au
CubeName=t-20A_MO_75, OrbitalName=LUMO+3, OrbitalEnergy=0.248, Occupation=0, Symmetry=bg
moleculeID=263
ShortName=F4TCNQ, FullName=Tetrafluoro-tetracyanoquinodimethane, Formula=C12F4N4, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.61, EA=5.25, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/F4TCNQ/charge0mult1/
CubeName=F4TCNQ_MO_57, OrbitalName=HOMO-11, OrbitalEnergy=-11.022, Occupation=2, Symmetry=b1u
CubeName=F4TCNQ_MO_58, OrbitalName=HOMO-10, OrbitalEnergy=-10.979, Occupation=2, Symmetry=b1g
CubeName=F4TCNQ_MO_59, OrbitalName=HOMO-9, OrbitalEnergy=-10.974, Occupation=2, Symmetry=b3u
CubeName=F4TCNQ_MO_60, OrbitalName=HOMO-8, OrbitalEnergy=-10.467, Occupation=2, Symmetry=b2u
CubeName=F4TCNQ_MO_61, OrbitalName=HOMO-7, OrbitalEnergy=-10.394, Occupation=2, Symmetry=b2g
CubeName=F4TCNQ_MO_62, OrbitalName=HOMO-6, OrbitalEnergy=-10.391, Occupation=2, Symmetry=au
CubeName=F4TCNQ_MO_63, OrbitalName=HOMO-5, OrbitalEnergy=-10.338, Occupation=2, Symmetry=ag
CubeName=F4TCNQ_MO_64, OrbitalName=HOMO-4, OrbitalEnergy=-10.012, Occupation=2, Symmetry=b3u
CubeName=F4TCNQ_MO_65, OrbitalName=HOMO-3, OrbitalEnergy=-10.000, Occupation=2, Symmetry=b1g
CubeName=F4TCNQ_MO_66, OrbitalName=HOMO-2, OrbitalEnergy=-9.781, Occupation=2, Symmetry=b3g
CubeName=F4TCNQ_MO_67, OrbitalName=HOMO-1, OrbitalEnergy=-8.553, Occupation=2, Symmetry=b2g
CubeName=F4TCNQ_MO_68, OrbitalName=HOMO, OrbitalEnergy=-7.611, Occupation=2, Symmetry=b1u
CubeName=F4TCNQ_MO_69, OrbitalName=LUMO, OrbitalEnergy=-5.254, Occupation=0, Symmetry=b3g
CubeName=F4TCNQ_MO_70, OrbitalName=LUMO+1, OrbitalEnergy=-2.236, Occupation=0, Symmetry=b1u
CubeName=F4TCNQ_MO_71, OrbitalName=LUMO+2, OrbitalEnergy=-1.683, Occupation=0, Symmetry=au
CubeName=F4TCNQ_MO_72, OrbitalName=LUMO+3, OrbitalEnergy=-1.141, Occupation=0, Symmetry=ag
moleculeID=264
ShortName=F4TCNQ, FullName=Tetrafluoro-tetracyanoquinodimethane, Formula=C12F4N4, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.91, EA=5.52, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/F4TCNQ/charge0mult1/
CubeName=F4TCNQ_MO_57, OrbitalName=HOMO-11, OrbitalEnergy=-9.540, Occupation=2, Symmetry=ag
CubeName=F4TCNQ_MO_58, OrbitalName=HOMO-10, OrbitalEnergy=-9.366, Occupation=2, Symmetry=b3u
CubeName=F4TCNQ_MO_59, OrbitalName=HOMO-9, OrbitalEnergy=-9.363, Occupation=2, Symmetry=b1g
CubeName=F4TCNQ_MO_60, OrbitalName=HOMO-8, OrbitalEnergy=-9.271, Occupation=2, Symmetry=b2g
CubeName=F4TCNQ_MO_61, OrbitalName=HOMO-7, OrbitalEnergy=-9.270, Occupation=2, Symmetry=au
CubeName=F4TCNQ_MO_62, OrbitalName=HOMO-6, OrbitalEnergy=-9.195, Occupation=2, Symmetry=b2u
CubeName=F4TCNQ_MO_63, OrbitalName=HOMO-5, OrbitalEnergy=-9.063, Occupation=2, Symmetry=ag
CubeName=F4TCNQ_MO_64, OrbitalName=HOMO-4, OrbitalEnergy=-8.849, Occupation=2, Symmetry=b3u
CubeName=F4TCNQ_MO_65, OrbitalName=HOMO-3, OrbitalEnergy=-8.843, Occupation=2, Symmetry=b1g
CubeName=F4TCNQ_MO_66, OrbitalName=HOMO-2, OrbitalEnergy=-8.768, Occupation=2, Symmetry=b3g
CubeName=F4TCNQ_MO_67, OrbitalName=HOMO-1, OrbitalEnergy=-7.431, Occupation=2, Symmetry=b2g
CubeName=F4TCNQ_MO_68, OrbitalName=HOMO, OrbitalEnergy=-6.907, Occupation=2, Symmetry=b1u
CubeName=F4TCNQ_MO_69, OrbitalName=LUMO, OrbitalEnergy=-5.519, Occupation=0, Symmetry=b3g
CubeName=F4TCNQ_MO_70, OrbitalName=LUMO+1, OrbitalEnergy=-2.843, Occupation=0, Symmetry=b1u
CubeName=F4TCNQ_MO_71, OrbitalName=LUMO+2, OrbitalEnergy=-2.344, Occupation=0, Symmetry=au
CubeName=F4TCNQ_MO_72, OrbitalName=LUMO+3, OrbitalEnergy=-1.987, Occupation=0, Symmetry=ag
moleculeID=265
ShortName=F4TCNQ, FullName=Tetrafluoro-tetracyanoquinodimethane, Formula=C12F4N4, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.52, EA=5.55, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/F4TCNQ/charge0mult1/
CubeName=F4TCNQ_MO_57, OrbitalName=HOMO-11, OrbitalEnergy=-10.981, Occupation=2, Symmetry=b1u
CubeName=F4TCNQ_MO_58, OrbitalName=HOMO-10, OrbitalEnergy=-10.968, Occupation=2, Symmetry=b1g
CubeName=F4TCNQ_MO_59, OrbitalName=HOMO-9, OrbitalEnergy=-10.962, Occupation=2, Symmetry=b3u
CubeName=F4TCNQ_MO_60, OrbitalName=HOMO-8, OrbitalEnergy=-10.421, Occupation=2, Symmetry=b2u
CubeName=F4TCNQ_MO_61, OrbitalName=HOMO-7, OrbitalEnergy=-10.345, Occupation=2, Symmetry=b2g
CubeName=F4TCNQ_MO_62, OrbitalName=HOMO-6, OrbitalEnergy=-10.344, Occupation=2, Symmetry=au
CubeName=F4TCNQ_MO_63, OrbitalName=HOMO-5, OrbitalEnergy=-10.285, Occupation=2, Symmetry=ag
CubeName=F4TCNQ_MO_64, OrbitalName=HOMO-4, OrbitalEnergy=-9.965, Occupation=2, Symmetry=b3u
CubeName=F4TCNQ_MO_65, OrbitalName=HOMO-3, OrbitalEnergy=-9.954, Occupation=2, Symmetry=b1g
CubeName=F4TCNQ_MO_66, OrbitalName=HOMO-2, OrbitalEnergy=-9.708, Occupation=2, Symmetry=b3g
CubeName=F4TCNQ_MO_67, OrbitalName=HOMO-1, OrbitalEnergy=-8.453, Occupation=2, Symmetry=b2g
CubeName=F4TCNQ_MO_68, OrbitalName=HOMO, OrbitalEnergy=-7.519, Occupation=2, Symmetry=b1u
CubeName=F4TCNQ_MO_69, OrbitalName=LUMO, OrbitalEnergy=-5.555, Occupation=0, Symmetry=b3g
CubeName=F4TCNQ_MO_70, OrbitalName=LUMO+1, OrbitalEnergy=-2.500, Occupation=0, Symmetry=b1u
CubeName=F4TCNQ_MO_71, OrbitalName=LUMO+2, OrbitalEnergy=-1.899, Occupation=0, Symmetry=au
CubeName=F4TCNQ_MO_72, OrbitalName=LUMO+3, OrbitalEnergy=-1.375, Occupation=0, Symmetry=ag
moleculeID=266
ShortName=perylene, FullName=perylene, Formula=C20H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.95, EA=1.89, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/perylene/charge0mult1/
CubeName=perylene_MO_55, OrbitalName=HOMO-11, OrbitalEnergy=-9.755, Occupation=2, Symmetry=b2u
CubeName=perylene_MO_56, OrbitalName=HOMO-10, OrbitalEnergy=-9.503, Occupation=2, Symmetry=b3u
CubeName=perylene_MO_57, OrbitalName=HOMO-9, OrbitalEnergy=-9.408, Occupation=2, Symmetry=b2g
CubeName=perylene_MO_58, OrbitalName=HOMO-8, OrbitalEnergy=-8.682, Occupation=2, Symmetry=b1g
CubeName=perylene_MO_59, OrbitalName=HOMO-7, OrbitalEnergy=-8.626, Occupation=2, Symmetry=ag
CubeName=perylene_MO_60, OrbitalName=HOMO-6, OrbitalEnergy=-8.617, Occupation=2, Symmetry=au
CubeName=perylene_MO_61, OrbitalName=HOMO-5, OrbitalEnergy=-8.528, Occupation=2, Symmetry=b1u
CubeName=perylene_MO_62, OrbitalName=HOMO-4, OrbitalEnergy=-6.817, Occupation=2, Symmetry=b3g
CubeName=perylene_MO_63, OrbitalName=HOMO-3, OrbitalEnergy=-6.802, Occupation=2, Symmetry=b2g
CubeName=perylene_MO_64, OrbitalName=HOMO-2, OrbitalEnergy=-6.711, Occupation=2, Symmetry=b1u
CubeName=perylene_MO_65, OrbitalName=HOMO-1, OrbitalEnergy=-6.558, Occupation=2, Symmetry=b3g
CubeName=perylene_MO_66, OrbitalName=HOMO, OrbitalEnergy=-4.952, Occupation=2, Symmetry=au
CubeName=perylene_MO_67, OrbitalName=LUMO, OrbitalEnergy=-1.892, Occupation=0, Symmetry=b2g
CubeName=perylene_MO_68, OrbitalName=LUMO+1, OrbitalEnergy=-0.431, Occupation=0, Symmetry=b1u
CubeName=perylene_MO_69, OrbitalName=LUMO+2, OrbitalEnergy=-0.145, Occupation=0, Symmetry=b1u
CubeName=perylene_MO_70, OrbitalName=LUMO+3, OrbitalEnergy=0.033, Occupation=0, Symmetry=au
moleculeID=267
ShortName=DIP, FullName=diindenoperylene, Formula=C32H16, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.13, EA=2.59, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/DIP/charge0mult1/
CubeName=DIP_MO_93, OrbitalName=HOMO-11, OrbitalEnergy=-8.758, Occupation=2, Symmetry=ag
CubeName=DIP_MO_94, OrbitalName=HOMO-10, OrbitalEnergy=-8.717, Occupation=2, Symmetry=b1u
CubeName=DIP_MO_95, OrbitalName=HOMO-9, OrbitalEnergy=-8.629, Occupation=2, Symmetry=b1g
CubeName=DIP_MO_96, OrbitalName=HOMO-8, OrbitalEnergy=-7.710, Occupation=2, Symmetry=b3g
CubeName=DIP_MO_97, OrbitalName=HOMO-7, OrbitalEnergy=-7.623, Occupation=2, Symmetry=b2g
CubeName=DIP_MO_98, OrbitalName=HOMO-6, OrbitalEnergy=-7.052, Occupation=2, Symmetry=au
CubeName=DIP_MO_99, OrbitalName=HOMO-5, OrbitalEnergy=-6.895, Occupation=2, Symmetry=b1u
CubeName=DIP_MO_100, OrbitalName=HOMO-4, OrbitalEnergy=-6.711, Occupation=2, Symmetry=b3g
CubeName=DIP_MO_101, OrbitalName=HOMO-3, OrbitalEnergy=-6.440, Occupation=2, Symmetry=b2g
CubeName=DIP_MO_102, OrbitalName=HOMO-2, OrbitalEnergy=-6.197, Occupation=2, Symmetry=b1u
CubeName=DIP_MO_103, OrbitalName=HOMO-1, OrbitalEnergy=-5.579, Occupation=2, Symmetry=b3g
CubeName=DIP_MO_104, OrbitalName=HOMO, OrbitalEnergy=-5.128, Occupation=2, Symmetry=au
CubeName=DIP_MO_105, OrbitalName=LUMO, OrbitalEnergy=-2.594, Occupation=0, Symmetry=b2g
CubeName=DIP_MO_106, OrbitalName=LUMO+1, OrbitalEnergy=-1.039, Occupation=0, Symmetry=au
CubeName=DIP_MO_107, OrbitalName=LUMO+2, OrbitalEnergy=-0.808, Occupation=0, Symmetry=b1u
CubeName=DIP_MO_108, OrbitalName=LUMO+3, OrbitalEnergy=-0.434, Occupation=0, Symmetry=b1u
moleculeID=268
ShortName=perylene, FullName=perylene, Formula=C20H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.45, EA=2.47, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/perylene/charge0mult1/
CubeName=perylene_MO_55, OrbitalName=HOMO-11, OrbitalEnergy=-8.486, Occupation=2, Symmetry=b2u
CubeName=perylene_MO_56, OrbitalName=HOMO-10, OrbitalEnergy=-8.399, Occupation=2, Symmetry=b2g
CubeName=perylene_MO_57, OrbitalName=HOMO-9, OrbitalEnergy=-8.231, Occupation=2, Symmetry=b3u
CubeName=perylene_MO_58, OrbitalName=HOMO-8, OrbitalEnergy=-7.662, Occupation=2, Symmetry=au
CubeName=perylene_MO_59, OrbitalName=HOMO-7, OrbitalEnergy=-7.616, Occupation=2, Symmetry=b1u
CubeName=perylene_MO_60, OrbitalName=HOMO-6, OrbitalEnergy=-7.448, Occupation=2, Symmetry=b1g
CubeName=perylene_MO_61, OrbitalName=HOMO-5, OrbitalEnergy=-7.422, Occupation=2, Symmetry=ag
CubeName=perylene_MO_62, OrbitalName=HOMO-4, OrbitalEnergy=-6.083, Occupation=2, Symmetry=b2g
CubeName=perylene_MO_63, OrbitalName=HOMO-3, OrbitalEnergy=-6.072, Occupation=2, Symmetry=b3g
CubeName=perylene_MO_64, OrbitalName=HOMO-2, OrbitalEnergy=-6.032, Occupation=2, Symmetry=b1u
CubeName=perylene_MO_65, OrbitalName=HOMO-1, OrbitalEnergy=-5.874, Occupation=2, Symmetry=b3g
CubeName=perylene_MO_66, OrbitalName=HOMO, OrbitalEnergy=-4.448, Occupation=2, Symmetry=au
CubeName=perylene_MO_67, OrbitalName=LUMO, OrbitalEnergy=-2.471, Occupation=0, Symmetry=b2g
CubeName=perylene_MO_68, OrbitalName=LUMO+1, OrbitalEnergy=-1.161, Occupation=0, Symmetry=b1u
CubeName=perylene_MO_69, OrbitalName=LUMO+2, OrbitalEnergy=-0.934, Occupation=0, Symmetry=b1u
CubeName=perylene_MO_70, OrbitalName=LUMO+3, OrbitalEnergy=-0.757, Occupation=0, Symmetry=au
moleculeID=269
ShortName=DIP, FullName=diindenoperylene, Formula=C32H16, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.67, EA=3.10, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/DIP/charge0mult1/
CubeName=DIP_MO_93, OrbitalName=HOMO-11, OrbitalEnergy=-7.789, Occupation=2, Symmetry=b1u
CubeName=DIP_MO_94, OrbitalName=HOMO-10, OrbitalEnergy=-7.564, Occupation=2, Symmetry=ag
CubeName=DIP_MO_95, OrbitalName=HOMO-9, OrbitalEnergy=-7.423, Occupation=2, Symmetry=b1g
CubeName=DIP_MO_96, OrbitalName=HOMO-8, OrbitalEnergy=-6.902, Occupation=2, Symmetry=b3g
CubeName=DIP_MO_97, OrbitalName=HOMO-7, OrbitalEnergy=-6.828, Occupation=2, Symmetry=b2g
CubeName=DIP_MO_98, OrbitalName=HOMO-6, OrbitalEnergy=-6.290, Occupation=2, Symmetry=au
CubeName=DIP_MO_99, OrbitalName=HOMO-5, OrbitalEnergy=-6.215, Occupation=2, Symmetry=b1u
CubeName=DIP_MO_100, OrbitalName=HOMO-4, OrbitalEnergy=-6.026, Occupation=2, Symmetry=b3g
CubeName=DIP_MO_101, OrbitalName=HOMO-3, OrbitalEnergy=-5.777, Occupation=2, Symmetry=b2g
CubeName=DIP_MO_102, OrbitalName=HOMO-2, OrbitalEnergy=-5.534, Occupation=2, Symmetry=b1u
CubeName=DIP_MO_103, OrbitalName=HOMO-1, OrbitalEnergy=-4.985, Occupation=2, Symmetry=b3g
CubeName=DIP_MO_104, OrbitalName=HOMO, OrbitalEnergy=-4.670, Occupation=2, Symmetry=au
CubeName=DIP_MO_105, OrbitalName=LUMO, OrbitalEnergy=-3.096, Occupation=0, Symmetry=b2g
CubeName=DIP_MO_106, OrbitalName=LUMO+1, OrbitalEnergy=-1.723, Occupation=0, Symmetry=au
CubeName=DIP_MO_107, OrbitalName=LUMO+2, OrbitalEnergy=-1.523, Occupation=0, Symmetry=b1u
CubeName=DIP_MO_108, OrbitalName=LUMO+3, OrbitalEnergy=-1.185, Occupation=0, Symmetry=b1u
moleculeID=270
ShortName=perylene, FullName=perylene, Formula=C20H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.84, EA=2.19, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/perylene/charge0mult1/
CubeName=perylene_MO_55, OrbitalName=HOMO-11, OrbitalEnergy=-9.661, Occupation=2, Symmetry=b2u
CubeName=perylene_MO_56, OrbitalName=HOMO-10, OrbitalEnergy=-9.402, Occupation=2, Symmetry=b3u
CubeName=perylene_MO_57, OrbitalName=HOMO-9, OrbitalEnergy=-9.373, Occupation=2, Symmetry=b2g
CubeName=perylene_MO_58, OrbitalName=HOMO-8, OrbitalEnergy=-8.568, Occupation=2, Symmetry=au
CubeName=perylene_MO_59, OrbitalName=HOMO-7, OrbitalEnergy=-8.563, Occupation=2, Symmetry=b1g
CubeName=perylene_MO_60, OrbitalName=HOMO-6, OrbitalEnergy=-8.509, Occupation=2, Symmetry=ag
CubeName=perylene_MO_61, OrbitalName=HOMO-5, OrbitalEnergy=-8.471, Occupation=2, Symmetry=b1u
CubeName=perylene_MO_62, OrbitalName=HOMO-4, OrbitalEnergy=-6.731, Occupation=2, Symmetry=b3g
CubeName=perylene_MO_63, OrbitalName=HOMO-3, OrbitalEnergy=-6.708, Occupation=2, Symmetry=b2g
CubeName=perylene_MO_64, OrbitalName=HOMO-2, OrbitalEnergy=-6.618, Occupation=2, Symmetry=b1u
CubeName=perylene_MO_65, OrbitalName=HOMO-1, OrbitalEnergy=-6.463, Occupation=2, Symmetry=b3g
CubeName=perylene_MO_66, OrbitalName=HOMO, OrbitalEnergy=-4.836, Occupation=2, Symmetry=au
CubeName=perylene_MO_67, OrbitalName=LUMO, OrbitalEnergy=-2.189, Occupation=0, Symmetry=b2g
CubeName=perylene_MO_68, OrbitalName=LUMO+1, OrbitalEnergy=-0.713, Occupation=0, Symmetry=b1u
CubeName=perylene_MO_69, OrbitalName=LUMO+2, OrbitalEnergy=-0.420, Occupation=0, Symmetry=b1u
CubeName=perylene_MO_70, OrbitalName=LUMO+3, OrbitalEnergy=-0.243, Occupation=0, Symmetry=au
moleculeID=271
ShortName=DIP, FullName=diindenoperylene, Formula=C32H16, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.03, EA=2.91, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/DIP/charge0mult1/
CubeName=DIP_MO_93, OrbitalName=HOMO-11, OrbitalEnergy=-8.673, Occupation=2, Symmetry=b1u
CubeName=DIP_MO_94, OrbitalName=HOMO-10, OrbitalEnergy=-8.663, Occupation=2, Symmetry=ag
CubeName=DIP_MO_95, OrbitalName=HOMO-9, OrbitalEnergy=-8.524, Occupation=2, Symmetry=b1g
CubeName=DIP_MO_96, OrbitalName=HOMO-8, OrbitalEnergy=-7.644, Occupation=2, Symmetry=b3g
CubeName=DIP_MO_97, OrbitalName=HOMO-7, OrbitalEnergy=-7.550, Occupation=2, Symmetry=b2g
CubeName=DIP_MO_98, OrbitalName=HOMO-6, OrbitalEnergy=-6.968, Occupation=2, Symmetry=au
CubeName=DIP_MO_99, OrbitalName=HOMO-5, OrbitalEnergy=-6.814, Occupation=2, Symmetry=b1u
CubeName=DIP_MO_100, OrbitalName=HOMO-4, OrbitalEnergy=-6.626, Occupation=2, Symmetry=b3g
CubeName=DIP_MO_101, OrbitalName=HOMO-3, OrbitalEnergy=-6.348, Occupation=2, Symmetry=b2g
CubeName=DIP_MO_102, OrbitalName=HOMO-2, OrbitalEnergy=-6.105, Occupation=2, Symmetry=b1u
CubeName=DIP_MO_103, OrbitalName=HOMO-1, OrbitalEnergy=-5.486, Occupation=2, Symmetry=b3g
CubeName=DIP_MO_104, OrbitalName=HOMO, OrbitalEnergy=-5.031, Occupation=2, Symmetry=au
CubeName=DIP_MO_105, OrbitalName=LUMO, OrbitalEnergy=-2.906, Occupation=0, Symmetry=b2g
CubeName=DIP_MO_106, OrbitalName=LUMO+1, OrbitalEnergy=-1.342, Occupation=0, Symmetry=au
CubeName=DIP_MO_107, OrbitalName=LUMO+2, OrbitalEnergy=-1.100, Occupation=0, Symmetry=b1u
CubeName=DIP_MO_108, OrbitalName=LUMO+3, OrbitalEnergy=-0.719, Occupation=0, Symmetry=b1u
moleculeID=272
ShortName=terrylene, FullName=terrylene, Formula=C30H16, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.59, EA=2.30, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/terrylene/charge0mult1/
CubeName=terrylene_MO_87, OrbitalName=HOMO-11, OrbitalEnergy=-8.896, Occupation=2, Symmetry=b3g
CubeName=terrylene_MO_88, OrbitalName=HOMO-10, OrbitalEnergy=-8.567, Occupation=2, Symmetry=ag
CubeName=terrylene_MO_89, OrbitalName=HOMO-9, OrbitalEnergy=-8.549, Occupation=2, Symmetry=b2g
CubeName=terrylene_MO_90, OrbitalName=HOMO-8, OrbitalEnergy=-8.515, Occupation=2, Symmetry=b1g
CubeName=terrylene_MO_91, OrbitalName=HOMO-7, OrbitalEnergy=-7.668, Occupation=2, Symmetry=b1u
CubeName=terrylene_MO_92, OrbitalName=HOMO-6, OrbitalEnergy=-7.188, Occupation=2, Symmetry=au
CubeName=terrylene_MO_93, OrbitalName=HOMO-5, OrbitalEnergy=-6.811, Occupation=2, Symmetry=b1u
CubeName=terrylene_MO_94, OrbitalName=HOMO-4, OrbitalEnergy=-6.670, Occupation=2, Symmetry=b3g
CubeName=terrylene_MO_95, OrbitalName=HOMO-3, OrbitalEnergy=-6.584, Occupation=2, Symmetry=b1u
CubeName=terrylene_MO_96, OrbitalName=HOMO-2, OrbitalEnergy=-6.484, Occupation=2, Symmetry=b3g
CubeName=terrylene_MO_97, OrbitalName=HOMO-1, OrbitalEnergy=-5.988, Occupation=2, Symmetry=b2g
CubeName=terrylene_MO_98, OrbitalName=HOMO, OrbitalEnergy=-4.594, Occupation=2, Symmetry=au
CubeName=terrylene_MO_99, OrbitalName=LUMO, OrbitalEnergy=-2.302, Occupation=0, Symmetry=b2g
CubeName=terrylene_MO_100, OrbitalName=LUMO+1, OrbitalEnergy=-0.889, Occupation=0, Symmetry=au
CubeName=terrylene_MO_101, OrbitalName=LUMO+2, OrbitalEnergy=-0.596, Occupation=0, Symmetry=b1u
CubeName=terrylene_MO_102, OrbitalName=LUMO+3, OrbitalEnergy=-0.557, Occupation=0, Symmetry=b3g
moleculeID=273
ShortName=TTCDA, FullName=terrylene-tetracarboxylic-dianhydride, Formula=C34H12O6, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.84, EA=3.85, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/TTCDA/charge0mult1/
CubeName=TTCDA_MO_121, OrbitalName=HOMO-11, OrbitalEnergy=-8.621, Occupation=2, Symmetry=b1u
CubeName=TTCDA_MO_122, OrbitalName=HOMO-10, OrbitalEnergy=-8.359, Occupation=2, Symmetry=b2u
CubeName=TTCDA_MO_123, OrbitalName=HOMO-9, OrbitalEnergy=-8.357, Occupation=2, Symmetry=ag
CubeName=TTCDA_MO_124, OrbitalName=HOMO-8, OrbitalEnergy=-8.241, Occupation=2, Symmetry=au
CubeName=TTCDA_MO_125, OrbitalName=HOMO-7, OrbitalEnergy=-7.936, Occupation=2, Symmetry=b1u
CubeName=TTCDA_MO_126, OrbitalName=HOMO-6, OrbitalEnergy=-7.819, Occupation=2, Symmetry=b3g
CubeName=TTCDA_MO_127, OrbitalName=HOMO-5, OrbitalEnergy=-7.732, Occupation=2, Symmetry=b1g
CubeName=TTCDA_MO_128, OrbitalName=HOMO-4, OrbitalEnergy=-7.730, Occupation=2, Symmetry=b3u
CubeName=TTCDA_MO_129, OrbitalName=HOMO-3, OrbitalEnergy=-7.713, Occupation=2, Symmetry=b1u
CubeName=TTCDA_MO_130, OrbitalName=HOMO-2, OrbitalEnergy=-7.606, Occupation=2, Symmetry=b3g
CubeName=TTCDA_MO_131, OrbitalName=HOMO-1, OrbitalEnergy=-7.116, Occupation=2, Symmetry=b2g
CubeName=TTCDA_MO_132, OrbitalName=HOMO, OrbitalEnergy=-5.843, Occupation=2, Symmetry=au
CubeName=TTCDA_MO_133, OrbitalName=LUMO, OrbitalEnergy=-3.851, Occupation=0, Symmetry=b2g
CubeName=TTCDA_MO_134, OrbitalName=LUMO+1, OrbitalEnergy=-2.629, Occupation=0, Symmetry=au
CubeName=TTCDA_MO_135, OrbitalName=LUMO+2, OrbitalEnergy=-2.162, Occupation=0, Symmetry=b1u
CubeName=TTCDA_MO_136, OrbitalName=LUMO+3, OrbitalEnergy=-1.632, Occupation=0, Symmetry=b3g
moleculeID=274
ShortName=TTF, FullName=tetrathiafulvalene, Formula=C6H4S4, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.52, EA=0.94, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/TTF/charge0mult1/
CubeName=TTF_MO_41, OrbitalName=HOMO-11, OrbitalEnergy=-10.980, Occupation=2, Symmetry=b1u
CubeName=TTF_MO_42, OrbitalName=HOMO-10, OrbitalEnergy=-10.869, Occupation=2, Symmetry=ag
CubeName=TTF_MO_43, OrbitalName=HOMO-9, OrbitalEnergy=-10.373, Occupation=2, Symmetry=b2u
CubeName=TTF_MO_44, OrbitalName=HOMO-8, OrbitalEnergy=-10.143, Occupation=2, Symmetry=b1g
CubeName=TTF_MO_45, OrbitalName=HOMO-7, OrbitalEnergy=-10.084, Occupation=2, Symmetry=b3g
CubeName=TTF_MO_46, OrbitalName=HOMO-6, OrbitalEnergy=-9.403, Occupation=2, Symmetry=b3u
CubeName=TTF_MO_47, OrbitalName=HOMO-5, OrbitalEnergy=-8.757, Occupation=2, Symmetry=b1g
CubeName=TTF_MO_48, OrbitalName=HOMO-4, OrbitalEnergy=-8.322, Occupation=2, Symmetry=b1u
CubeName=TTF_MO_49, OrbitalName=HOMO-3, OrbitalEnergy=-7.836, Occupation=2, Symmetry=b2g
CubeName=TTF_MO_50, OrbitalName=HOMO-2, OrbitalEnergy=-7.541, Occupation=2, Symmetry=au
CubeName=TTF_MO_51, OrbitalName=HOMO-1, OrbitalEnergy=-6.386, Occupation=2, Symmetry=b3g
CubeName=TTF_MO_52, OrbitalName=HOMO, OrbitalEnergy=-4.517, Occupation=2, Symmetry=b1u
CubeName=TTF_MO_53, OrbitalName=LUMO, OrbitalEnergy=-0.944, Occupation=0, Symmetry=ag
CubeName=TTF_MO_54, OrbitalName=LUMO+1, OrbitalEnergy=-0.081, Occupation=0, Symmetry=b2g
CubeName=TTF_MO_55, OrbitalName=LUMO+2, OrbitalEnergy=0.153, Occupation=0, Symmetry=au
CubeName=TTF_MO_56, OrbitalName=LUMO+3, OrbitalEnergy=0.322, Occupation=0, Symmetry=b3g
moleculeID=275
ShortName=terrylene, FullName=terrylene, Formula=C30H16, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.18, EA=2.80, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/terrylene/charge0mult1/
CubeName=terrylene_MO_87, OrbitalName=HOMO-11, OrbitalEnergy=-7.816, Occupation=2, Symmetry=b3u
CubeName=terrylene_MO_88, OrbitalName=HOMO-10, OrbitalEnergy=-7.608, Occupation=2, Symmetry=b2g
CubeName=terrylene_MO_89, OrbitalName=HOMO-9, OrbitalEnergy=-7.374, Occupation=2, Symmetry=ag
CubeName=terrylene_MO_90, OrbitalName=HOMO-8, OrbitalEnergy=-7.297, Occupation=2, Symmetry=b1g
CubeName=terrylene_MO_91, OrbitalName=HOMO-7, OrbitalEnergy=-6.849, Occupation=2, Symmetry=b1u
CubeName=terrylene_MO_92, OrbitalName=HOMO-6, OrbitalEnergy=-6.438, Occupation=2, Symmetry=au
CubeName=terrylene_MO_93, OrbitalName=HOMO-5, OrbitalEnergy=-6.123, Occupation=2, Symmetry=b1u
CubeName=terrylene_MO_94, OrbitalName=HOMO-4, OrbitalEnergy=-5.990, Occupation=2, Symmetry=b3g
CubeName=terrylene_MO_95, OrbitalName=HOMO-3, OrbitalEnergy=-5.897, Occupation=2, Symmetry=b1u
CubeName=terrylene_MO_96, OrbitalName=HOMO-2, OrbitalEnergy=-5.796, Occupation=2, Symmetry=b3g
CubeName=terrylene_MO_97, OrbitalName=HOMO-1, OrbitalEnergy=-5.376, Occupation=2, Symmetry=b2g
CubeName=terrylene_MO_98, OrbitalName=HOMO, OrbitalEnergy=-4.176, Occupation=2, Symmetry=au
CubeName=terrylene_MO_99, OrbitalName=LUMO, OrbitalEnergy=-2.805, Occupation=0, Symmetry=b2g
CubeName=terrylene_MO_100, OrbitalName=LUMO+1, OrbitalEnergy=-1.584, Occupation=0, Symmetry=au
CubeName=terrylene_MO_101, OrbitalName=LUMO+2, OrbitalEnergy=-1.340, Occupation=0, Symmetry=b1u
CubeName=terrylene_MO_102, OrbitalName=LUMO+3, OrbitalEnergy=-1.288, Occupation=0, Symmetry=b3g
moleculeID=276
ShortName=TTCDA, FullName=terrylene-tetracarboxylic-dianhydride, Formula=C34H12O6, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.39, EA=4.24, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/TTCDA/charge0mult1/
CubeName=TTCDA_MO_121, OrbitalName=HOMO-11, OrbitalEnergy=-7.573, Occupation=2, Symmetry=b1u
CubeName=TTCDA_MO_122, OrbitalName=HOMO-10, OrbitalEnergy=-7.440, Occupation=2, Symmetry=au
CubeName=TTCDA_MO_123, OrbitalName=HOMO-9, OrbitalEnergy=-7.200, Occupation=2, Symmetry=b1u
CubeName=TTCDA_MO_124, OrbitalName=HOMO-8, OrbitalEnergy=-7.074, Occupation=2, Symmetry=b3g
CubeName=TTCDA_MO_125, OrbitalName=HOMO-7, OrbitalEnergy=-6.971, Occupation=2, Symmetry=b1u
CubeName=TTCDA_MO_126, OrbitalName=HOMO-6, OrbitalEnergy=-6.939, Occupation=2, Symmetry=b2u
CubeName=TTCDA_MO_127, OrbitalName=HOMO-5, OrbitalEnergy=-6.939, Occupation=2, Symmetry=ag
CubeName=TTCDA_MO_128, OrbitalName=HOMO-4, OrbitalEnergy=-6.873, Occupation=2, Symmetry=b3g
CubeName=TTCDA_MO_129, OrbitalName=HOMO-3, OrbitalEnergy=-6.458, Occupation=2, Symmetry=b2g
CubeName=TTCDA_MO_130, OrbitalName=HOMO-2, OrbitalEnergy=-6.321, Occupation=2, Symmetry=b1g
CubeName=TTCDA_MO_131, OrbitalName=HOMO-1, OrbitalEnergy=-6.320, Occupation=2, Symmetry=b3u
CubeName=TTCDA_MO_132, OrbitalName=HOMO, OrbitalEnergy=-5.386, Occupation=2, Symmetry=au
CubeName=TTCDA_MO_133, OrbitalName=LUMO, OrbitalEnergy=-4.244, Occupation=0, Symmetry=b2g
CubeName=TTCDA_MO_134, OrbitalName=LUMO+1, OrbitalEnergy=-3.211, Occupation=0, Symmetry=au
CubeName=TTCDA_MO_135, OrbitalName=LUMO+2, OrbitalEnergy=-2.811, Occupation=0, Symmetry=b1u
CubeName=TTCDA_MO_136, OrbitalName=LUMO+3, OrbitalEnergy=-2.328, Occupation=0, Symmetry=b3g
moleculeID=277
ShortName=TTF, FullName=tetrathiafulvalene, Formula=C6H4S4, Orientation=yx, Charge=0, MagneticMoment=0, IP=3.78, EA=1.74, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/TTF/charge0mult1/
CubeName=TTF_MO_41, OrbitalName=HOMO-11, OrbitalEnergy=-9.776, Occupation=2, Symmetry=b1u
CubeName=TTF_MO_42, OrbitalName=HOMO-10, OrbitalEnergy=-9.694, Occupation=2, Symmetry=ag
CubeName=TTF_MO_43, OrbitalName=HOMO-9, OrbitalEnergy=-9.267, Occupation=2, Symmetry=b2u
CubeName=TTF_MO_44, OrbitalName=HOMO-8, OrbitalEnergy=-9.109, Occupation=2, Symmetry=b1g
CubeName=TTF_MO_45, OrbitalName=HOMO-7, OrbitalEnergy=-8.970, Occupation=2, Symmetry=b3g
CubeName=TTF_MO_46, OrbitalName=HOMO-6, OrbitalEnergy=-8.388, Occupation=2, Symmetry=b3u
CubeName=TTF_MO_47, OrbitalName=HOMO-5, OrbitalEnergy=-7.828, Occupation=2, Symmetry=b1g
CubeName=TTF_MO_48, OrbitalName=HOMO-4, OrbitalEnergy=-7.305, Occupation=2, Symmetry=b1u
CubeName=TTF_MO_49, OrbitalName=HOMO-3, OrbitalEnergy=-6.877, Occupation=2, Symmetry=b2g
CubeName=TTF_MO_50, OrbitalName=HOMO-2, OrbitalEnergy=-6.622, Occupation=2, Symmetry=au
CubeName=TTF_MO_51, OrbitalName=HOMO-1, OrbitalEnergy=-5.555, Occupation=2, Symmetry=b3g
CubeName=TTF_MO_52, OrbitalName=HOMO, OrbitalEnergy=-3.779, Occupation=2, Symmetry=b1u
CubeName=TTF_MO_53, OrbitalName=LUMO, OrbitalEnergy=-1.745, Occupation=0, Symmetry=ag
CubeName=TTF_MO_54, OrbitalName=LUMO+1, OrbitalEnergy=-0.871, Occupation=0, Symmetry=b2g
CubeName=TTF_MO_55, OrbitalName=LUMO+2, OrbitalEnergy=-0.655, Occupation=0, Symmetry=au
CubeName=TTF_MO_56, OrbitalName=LUMO+3, OrbitalEnergy=-0.565, Occupation=0, Symmetry=b3u
moleculeID=278
ShortName=terrylene, FullName=terrylene, Formula=C30H16, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.49, EA=2.60, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/terrylene/charge0mult1/
CubeName=terrylene_MO_87, OrbitalName=HOMO-11, OrbitalEnergy=-8.851, Occupation=2, Symmetry=b3g
CubeName=terrylene_MO_88, OrbitalName=HOMO-10, OrbitalEnergy=-8.504, Occupation=2, Symmetry=b2g
CubeName=terrylene_MO_89, OrbitalName=HOMO-9, OrbitalEnergy=-8.459, Occupation=2, Symmetry=ag
CubeName=terrylene_MO_90, OrbitalName=HOMO-8, OrbitalEnergy=-8.400, Occupation=2, Symmetry=b1g
CubeName=terrylene_MO_91, OrbitalName=HOMO-7, OrbitalEnergy=-7.600, Occupation=2, Symmetry=b1u
CubeName=terrylene_MO_92, OrbitalName=HOMO-6, OrbitalEnergy=-7.107, Occupation=2, Symmetry=au
CubeName=terrylene_MO_93, OrbitalName=HOMO-5, OrbitalEnergy=-6.726, Occupation=2, Symmetry=b1u
CubeName=terrylene_MO_94, OrbitalName=HOMO-4, OrbitalEnergy=-6.581, Occupation=2, Symmetry=b3g
CubeName=terrylene_MO_95, OrbitalName=HOMO-3, OrbitalEnergy=-6.497, Occupation=2, Symmetry=b1u
CubeName=terrylene_MO_96, OrbitalName=HOMO-2, OrbitalEnergy=-6.402, Occupation=2, Symmetry=b3g
CubeName=terrylene_MO_97, OrbitalName=HOMO-1, OrbitalEnergy=-5.885, Occupation=2, Symmetry=b2g
CubeName=terrylene_MO_98, OrbitalName=HOMO, OrbitalEnergy=-4.489, Occupation=2, Symmetry=au
CubeName=terrylene_MO_99, OrbitalName=LUMO, OrbitalEnergy=-2.602, Occupation=0, Symmetry=b2g
CubeName=terrylene_MO_100, OrbitalName=LUMO+1, OrbitalEnergy=-1.186, Occupation=0, Symmetry=au
CubeName=terrylene_MO_101, OrbitalName=LUMO+2, OrbitalEnergy=-0.887, Occupation=0, Symmetry=b1u
CubeName=terrylene_MO_102, OrbitalName=LUMO+3, OrbitalEnergy=-0.845, Occupation=0, Symmetry=b3g
moleculeID=279
ShortName=TTCDA, FullName=terrylene-tetracarboxylic-dianhydride, Formula=C34H12O6, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.76, EA=4.15, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/TTCDA/charge0mult1/
CubeName=TTCDA_MO_121, OrbitalName=HOMO-11, OrbitalEnergy=-8.570, Occupation=2, Symmetry=b1u
CubeName=TTCDA_MO_122, OrbitalName=HOMO-10, OrbitalEnergy=-8.326, Occupation=2, Symmetry=b2u
CubeName=TTCDA_MO_123, OrbitalName=HOMO-9, OrbitalEnergy=-8.323, Occupation=2, Symmetry=ag
CubeName=TTCDA_MO_124, OrbitalName=HOMO-8, OrbitalEnergy=-8.166, Occupation=2, Symmetry=au
CubeName=TTCDA_MO_125, OrbitalName=HOMO-7, OrbitalEnergy=-7.859, Occupation=2, Symmetry=b1u
CubeName=TTCDA_MO_126, OrbitalName=HOMO-6, OrbitalEnergy=-7.737, Occupation=2, Symmetry=b3g
CubeName=TTCDA_MO_127, OrbitalName=HOMO-5, OrbitalEnergy=-7.711, Occupation=2, Symmetry=b1g
CubeName=TTCDA_MO_128, OrbitalName=HOMO-4, OrbitalEnergy=-7.709, Occupation=2, Symmetry=b3u
CubeName=TTCDA_MO_129, OrbitalName=HOMO-3, OrbitalEnergy=-7.632, Occupation=2, Symmetry=b1u
CubeName=TTCDA_MO_130, OrbitalName=HOMO-2, OrbitalEnergy=-7.532, Occupation=2, Symmetry=b3g
CubeName=TTCDA_MO_131, OrbitalName=HOMO-1, OrbitalEnergy=-7.024, Occupation=2, Symmetry=b2g
CubeName=TTCDA_MO_132, OrbitalName=HOMO, OrbitalEnergy=-5.755, Occupation=2, Symmetry=au
CubeName=TTCDA_MO_133, OrbitalName=LUMO, OrbitalEnergy=-4.154, Occupation=0, Symmetry=b2g
CubeName=TTCDA_MO_134, OrbitalName=LUMO+1, OrbitalEnergy=-2.933, Occupation=0, Symmetry=au
CubeName=TTCDA_MO_135, OrbitalName=LUMO+2, OrbitalEnergy=-2.461, Occupation=0, Symmetry=b1u
CubeName=TTCDA_MO_136, OrbitalName=LUMO+3, OrbitalEnergy=-1.924, Occupation=0, Symmetry=b3g
moleculeID=280
ShortName=TTF, FullName=tetrathiafulvalene, Formula=C6H4S4, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.38, EA=1.19, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/TTF/charge0mult1/
CubeName=TTF_MO_41, OrbitalName=HOMO-11, OrbitalEnergy=-10.987, Occupation=2, Symmetry=b1u
CubeName=TTF_MO_42, OrbitalName=HOMO-10, OrbitalEnergy=-10.816, Occupation=2, Symmetry=ag
CubeName=TTF_MO_43, OrbitalName=HOMO-9, OrbitalEnergy=-10.327, Occupation=2, Symmetry=b2u
CubeName=TTF_MO_44, OrbitalName=HOMO-8, OrbitalEnergy=-10.077, Occupation=2, Symmetry=b1g
CubeName=TTF_MO_45, OrbitalName=HOMO-7, OrbitalEnergy=-10.070, Occupation=2, Symmetry=b3g
CubeName=TTF_MO_46, OrbitalName=HOMO-6, OrbitalEnergy=-9.329, Occupation=2, Symmetry=b3u
CubeName=TTF_MO_47, OrbitalName=HOMO-5, OrbitalEnergy=-8.684, Occupation=2, Symmetry=b1g
CubeName=TTF_MO_48, OrbitalName=HOMO-4, OrbitalEnergy=-8.278, Occupation=2, Symmetry=b1u
CubeName=TTF_MO_49, OrbitalName=HOMO-3, OrbitalEnergy=-7.757, Occupation=2, Symmetry=b2g
CubeName=TTF_MO_50, OrbitalName=HOMO-2, OrbitalEnergy=-7.467, Occupation=2, Symmetry=au
CubeName=TTF_MO_51, OrbitalName=HOMO-1, OrbitalEnergy=-6.289, Occupation=2, Symmetry=b3g
CubeName=TTF_MO_52, OrbitalName=HOMO, OrbitalEnergy=-4.376, Occupation=2, Symmetry=b1u
CubeName=TTF_MO_53, OrbitalName=LUMO, OrbitalEnergy=-1.191, Occupation=0, Symmetry=ag
CubeName=TTF_MO_54, OrbitalName=LUMO+1, OrbitalEnergy=-0.334, Occupation=0, Symmetry=b2g
CubeName=TTF_MO_55, OrbitalName=LUMO+2, OrbitalEnergy=-0.096, Occupation=0, Symmetry=au
CubeName=TTF_MO_56, OrbitalName=LUMO+3, OrbitalEnergy=0.054, Occupation=0, Symmetry=b3g
moleculeID=281
ShortName=rubrene, FullName=rubrene, Formula=C42H28, Orientation=xz, Charge=0, MagneticMoment=0, IP=4.68, EA=2.07, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/rubrene/charge0mult1/
CubeName=rubrene_MO_129, OrbitalName=HOMO-11, OrbitalEnergy=-7.368, Occupation=2, Symmetry=a
CubeName=rubrene_MO_130, OrbitalName=HOMO-10, OrbitalEnergy=-6.892, Occupation=2, Symmetry=a
CubeName=rubrene_MO_131, OrbitalName=HOMO-9, OrbitalEnergy=-6.844, Occupation=2, Symmetry=a
CubeName=rubrene_MO_132, OrbitalName=HOMO-8, OrbitalEnergy=-6.803, Occupation=2, Symmetry=a
CubeName=rubrene_MO_133, OrbitalName=HOMO-7, OrbitalEnergy=-6.790, Occupation=2, Symmetry=a
CubeName=rubrene_MO_134, OrbitalName=HOMO-6, OrbitalEnergy=-6.485, Occupation=2, Symmetry=a
CubeName=rubrene_MO_135, OrbitalName=HOMO-5, OrbitalEnergy=-6.468, Occupation=2, Symmetry=a
CubeName=rubrene_MO_136, OrbitalName=HOMO-4, OrbitalEnergy=-6.396, Occupation=2, Symmetry=a
CubeName=rubrene_MO_137, OrbitalName=HOMO-3, OrbitalEnergy=-6.106, Occupation=2, Symmetry=a
CubeName=rubrene_MO_138, OrbitalName=HOMO-2, OrbitalEnergy=-6.044, Occupation=2, Symmetry=a
CubeName=rubrene_MO_139, OrbitalName=HOMO-1, OrbitalEnergy=-6.014, Occupation=2, Symmetry=a
CubeName=rubrene_MO_140, OrbitalName=HOMO, OrbitalEnergy=-4.678, Occupation=2, Symmetry=a
CubeName=rubrene_MO_141, OrbitalName=LUMO, OrbitalEnergy=-2.075, Occupation=0, Symmetry=a
CubeName=rubrene_MO_142, OrbitalName=LUMO+1, OrbitalEnergy=-0.488, Occupation=0, Symmetry=a
CubeName=rubrene_MO_143, OrbitalName=LUMO+2, OrbitalEnergy=-0.417, Occupation=0, Symmetry=a
CubeName=rubrene_MO_144, OrbitalName=LUMO+3, OrbitalEnergy=-0.239, Occupation=0, Symmetry=a
moleculeID=282
ShortName=kekulene, FullName=kekulene, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.32, EA=1.77, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=104, PathToCubefiles=B3LYP/kekulene/charge0mult1/
CubeName=kekulene_MO_57, OrbitalName=HOMO-99, OrbitalEnergy=-22.191, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_58, OrbitalName=HOMO-98, OrbitalEnergy=-21.919, Occupation=2, Symmetry=a1g
CubeName=kekulene_MO_59, OrbitalName=HOMO-97, OrbitalEnergy=-21.768, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_60, OrbitalName=HOMO-96, OrbitalEnergy=-21.768, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_61, OrbitalName=HOMO-95, OrbitalEnergy=-21.101, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_62, OrbitalName=HOMO-94, OrbitalEnergy=-21.101, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_63, OrbitalName=HOMO-93, OrbitalEnergy=-21.082, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_64, OrbitalName=HOMO-92, OrbitalEnergy=-21.082, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_65, OrbitalName=HOMO-91, OrbitalEnergy=-20.437, Occupation=2, Symmetry=b2u
CubeName=kekulene_MO_66, OrbitalName=HOMO-90, OrbitalEnergy=-20.160, Occupation=2, Symmetry=a2g
CubeName=kekulene_MO_67, OrbitalName=HOMO-89, OrbitalEnergy=-20.126, Occupation=2, Symmetry=a1g
CubeName=kekulene_MO_68, OrbitalName=HOMO-88, OrbitalEnergy=-20.026, Occupation=2, Symmetry=b1u
CubeName=kekulene_MO_69, OrbitalName=HOMO-87, OrbitalEnergy=-19.241, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_70, OrbitalName=HOMO-86, OrbitalEnergy=-19.241, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_71, OrbitalName=HOMO-85, OrbitalEnergy=-19.208, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_72, OrbitalName=HOMO-84, OrbitalEnergy=-19.208, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_73, OrbitalName=HOMO-83, OrbitalEnergy=-17.692, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_74, OrbitalName=HOMO-82, OrbitalEnergy=-17.692, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_75, OrbitalName=HOMO-81, OrbitalEnergy=-17.638, Occupation=2, Symmetry=a1g
CubeName=kekulene_MO_76, OrbitalName=HOMO-80, OrbitalEnergy=-17.572, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_77, OrbitalName=HOMO-79, OrbitalEnergy=-17.572, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_78, OrbitalName=HOMO-78, OrbitalEnergy=-16.789, Occupation=2, Symmetry=b2u
CubeName=kekulene_MO_79, OrbitalName=HOMO-77, OrbitalEnergy=-16.582, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_80, OrbitalName=HOMO-76, OrbitalEnergy=-16.582, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_81, OrbitalName=HOMO-75, OrbitalEnergy=-16.452, Occupation=2, Symmetry=b1u
CubeName=kekulene_MO_82, OrbitalName=HOMO-74, OrbitalEnergy=-16.230, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_83, OrbitalName=HOMO-73, OrbitalEnergy=-16.230, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_84, OrbitalName=HOMO-72, OrbitalEnergy=-16.160, Occupation=2, Symmetry=a2g
CubeName=kekulene_MO_85, OrbitalName=HOMO-71, OrbitalEnergy=-15.398, Occupation=2, Symmetry=b1u
CubeName=kekulene_MO_86, OrbitalName=HOMO-70, OrbitalEnergy=-15.249, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_87, OrbitalName=HOMO-69, OrbitalEnergy=-15.249, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_88, OrbitalName=HOMO-68, OrbitalEnergy=-14.768, Occupation=2, Symmetry=a1g
CubeName=kekulene_MO_89, OrbitalName=HOMO-67, OrbitalEnergy=-14.267, Occupation=2, Symmetry=b2u
CubeName=kekulene_MO_90, OrbitalName=HOMO-66, OrbitalEnergy=-14.260, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_91, OrbitalName=HOMO-65, OrbitalEnergy=-14.260, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_92, OrbitalName=HOMO-64, OrbitalEnergy=-13.891, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_93, OrbitalName=HOMO-63, OrbitalEnergy=-13.891, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_94, OrbitalName=HOMO-62, OrbitalEnergy=-13.735, Occupation=2, Symmetry=a1g
CubeName=kekulene_MO_95, OrbitalName=HOMO-61, OrbitalEnergy=-13.610, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_96, OrbitalName=HOMO-60, OrbitalEnergy=-13.610, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_97, OrbitalName=HOMO-59, OrbitalEnergy=-12.849, Occupation=2, Symmetry=a2g
CubeName=kekulene_MO_98, OrbitalName=HOMO-58, OrbitalEnergy=-12.724, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_99, OrbitalName=HOMO-57, OrbitalEnergy=-12.724, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_100, OrbitalName=HOMO-56, OrbitalEnergy=-12.602, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_101, OrbitalName=HOMO-55, OrbitalEnergy=-12.602, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_102, OrbitalName=HOMO-54, OrbitalEnergy=-12.378, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_103, OrbitalName=HOMO-53, OrbitalEnergy=-12.378, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_104, OrbitalName=HOMO-52, OrbitalEnergy=-12.032, Occupation=2, Symmetry=a1g
CubeName=kekulene_MO_105, OrbitalName=HOMO-51, OrbitalEnergy=-11.960, Occupation=2, Symmetry=b2u
CubeName=kekulene_MO_106, OrbitalName=HOMO-50, OrbitalEnergy=-11.918, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_107, OrbitalName=HOMO-49, OrbitalEnergy=-11.918, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_108, OrbitalName=HOMO-48, OrbitalEnergy=-11.697, Occupation=2, Symmetry=a1g
CubeName=kekulene_MO_109, OrbitalName=HOMO-47, OrbitalEnergy=-11.463, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_110, OrbitalName=HOMO-46, OrbitalEnergy=-11.463, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_111, OrbitalName=HOMO-45, OrbitalEnergy=-11.420, Occupation=2, Symmetry=a2g
CubeName=kekulene_MO_112, OrbitalName=HOMO-44, OrbitalEnergy=-11.365, Occupation=2, Symmetry=b1u
CubeName=kekulene_MO_113, OrbitalName=HOMO-43, OrbitalEnergy=-11.334, Occupation=2, Symmetry=a2u
CubeName=kekulene_MO_114, OrbitalName=HOMO-42, OrbitalEnergy=-11.315, Occupation=2, Symmetry=b1u
CubeName=kekulene_MO_115, OrbitalName=HOMO-41, OrbitalEnergy=-11.207, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_116, OrbitalName=HOMO-40, OrbitalEnergy=-11.207, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_117, OrbitalName=HOMO-39, OrbitalEnergy=-11.124, Occupation=2, Symmetry=b2u
CubeName=kekulene_MO_118, OrbitalName=HOMO-38, OrbitalEnergy=-11.122, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_119, OrbitalName=HOMO-37, OrbitalEnergy=-11.122, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_120, OrbitalName=HOMO-36, OrbitalEnergy=-10.842, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_121, OrbitalName=HOMO-35, OrbitalEnergy=-10.842, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_122, OrbitalName=HOMO-34, OrbitalEnergy=-10.664, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_123, OrbitalName=HOMO-33, OrbitalEnergy=-10.664, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_124, OrbitalName=HOMO-32, OrbitalEnergy=-10.535, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_125, OrbitalName=HOMO-31, OrbitalEnergy=-10.535, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_126, OrbitalName=HOMO-30, OrbitalEnergy=-10.182, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_127, OrbitalName=HOMO-29, OrbitalEnergy=-10.182, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_128, OrbitalName=HOMO-28, OrbitalEnergy=-9.880, Occupation=2, Symmetry=a1g
CubeName=kekulene_MO_129, OrbitalName=HOMO-27, OrbitalEnergy=-9.849, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_130, OrbitalName=HOMO-26, OrbitalEnergy=-9.849, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_131, OrbitalName=HOMO-25, OrbitalEnergy=-9.736, Occupation=2, Symmetry=b1g
CubeName=kekulene_MO_132, OrbitalName=HOMO-24, OrbitalEnergy=-9.637, Occupation=2, Symmetry=b2g
CubeName=kekulene_MO_133, OrbitalName=HOMO-23, OrbitalEnergy=-9.393, Occupation=2, Symmetry=a2g
CubeName=kekulene_MO_134, OrbitalName=HOMO-22, OrbitalEnergy=-9.152, Occupation=2, Symmetry=b2u
CubeName=kekulene_MO_135, OrbitalName=HOMO-21, OrbitalEnergy=-9.020, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_136, OrbitalName=HOMO-20, OrbitalEnergy=-9.020, Occupation=2, Symmetry=e1u
CubeName=kekulene_MO_137, OrbitalName=HOMO-19, OrbitalEnergy=-8.697, Occupation=2, Symmetry=b1u
CubeName=kekulene_MO_138, OrbitalName=HOMO-18, OrbitalEnergy=-8.694, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_139, OrbitalName=HOMO-17, OrbitalEnergy=-8.694, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_140, OrbitalName=HOMO-16, OrbitalEnergy=-8.663, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_141, OrbitalName=HOMO-15, OrbitalEnergy=-8.663, Occupation=2, Symmetry=e2g
CubeName=kekulene_MO_142, OrbitalName=HOMO-14, OrbitalEnergy=-8.642, Occupation=2, Symmetry=a2u
CubeName=kekulene_MO_143, OrbitalName=HOMO-13, OrbitalEnergy=-8.443, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_144, OrbitalName=HOMO-12, OrbitalEnergy=-8.443, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-7.742, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-7.742, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-7.521, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-7.521, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.883, Occupation=2, Symmetry=b1g
CubeName=kekulene_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-6.563, Occupation=2, Symmetry=a1u
CubeName=kekulene_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-6.491, Occupation=2, Symmetry=b2g
CubeName=kekulene_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-6.107, Occupation=2, Symmetry=a2u
CubeName=kekulene_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-5.491, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-5.491, Occupation=2, Symmetry=e2u
CubeName=kekulene_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-5.323, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_156, OrbitalName=HOMO, OrbitalEnergy=-5.323, Occupation=2, Symmetry=e1g
CubeName=kekulene_MO_157, OrbitalName=LUMO, OrbitalEnergy=-1.766, Occupation=0, Symmetry=e2u
CubeName=kekulene_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-1.766, Occupation=0, Symmetry=e2u
CubeName=kekulene_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-1.644, Occupation=0, Symmetry=e1g
CubeName=kekulene_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-1.644, Occupation=0, Symmetry=e1g
moleculeID=283
ShortName=ADF, FullName=Anthra-dithiophene, Formula=C18H10S2, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.80, EA=2.01, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/ADF/charge0mult1/
CubeName=ADF_MO_64, OrbitalName=HOMO-11, OrbitalEnergy=-9.756, Occupation=2, Symmetry=ag
CubeName=ADF_MO_65, OrbitalName=HOMO-10, OrbitalEnergy=-9.338, Occupation=2, Symmetry=ag
CubeName=ADF_MO_66, OrbitalName=HOMO-9, OrbitalEnergy=-9.147, Occupation=2, Symmetry=bu
CubeName=ADF_MO_67, OrbitalName=HOMO-8, OrbitalEnergy=-8.876, Occupation=2, Symmetry=ag
CubeName=ADF_MO_68, OrbitalName=HOMO-7, OrbitalEnergy=-8.816, Occupation=2, Symmetry=bg
CubeName=ADF_MO_69, OrbitalName=HOMO-6, OrbitalEnergy=-8.389, Occupation=2, Symmetry=bg
CubeName=ADF_MO_70, OrbitalName=HOMO-5, OrbitalEnergy=-7.843, Occupation=2, Symmetry=au
CubeName=ADF_MO_71, OrbitalName=HOMO-4, OrbitalEnergy=-7.443, Occupation=2, Symmetry=au
CubeName=ADF_MO_72, OrbitalName=HOMO-3, OrbitalEnergy=-6.970, Occupation=2, Symmetry=bg
CubeName=ADF_MO_73, OrbitalName=HOMO-2, OrbitalEnergy=-6.238, Occupation=2, Symmetry=bg
CubeName=ADF_MO_74, OrbitalName=HOMO-1, OrbitalEnergy=-5.982, Occupation=2, Symmetry=au
CubeName=ADF_MO_75, OrbitalName=HOMO, OrbitalEnergy=-4.800, Occupation=2, Symmetry=bg
CubeName=ADF_MO_76, OrbitalName=LUMO, OrbitalEnergy=-2.013, Occupation=0, Symmetry=au
CubeName=ADF_MO_77, OrbitalName=LUMO+1, OrbitalEnergy=-0.544, Occupation=0, Symmetry=au
CubeName=ADF_MO_78, OrbitalName=LUMO+2, OrbitalEnergy=-0.489, Occupation=0, Symmetry=bg
CubeName=ADF_MO_79, OrbitalName=LUMO+3, OrbitalEnergy=0.516, Occupation=0, Symmetry=ag
moleculeID=284
ShortName=ADF, FullName=Anthra-dithiophene, Formula=C18H10S2, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.26, EA=2.58, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/ADF/charge0mult1/
CubeName=ADF_MO_64, OrbitalName=HOMO-11, OrbitalEnergy=-8.598, Occupation=2, Symmetry=ag
CubeName=ADF_MO_65, OrbitalName=HOMO-10, OrbitalEnergy=-8.156, Occupation=2, Symmetry=ag
CubeName=ADF_MO_66, OrbitalName=HOMO-9, OrbitalEnergy=-8.046, Occupation=2, Symmetry=bu
CubeName=ADF_MO_67, OrbitalName=HOMO-8, OrbitalEnergy=-7.864, Occupation=2, Symmetry=bg
CubeName=ADF_MO_68, OrbitalName=HOMO-7, OrbitalEnergy=-7.709, Occupation=2, Symmetry=ag
CubeName=ADF_MO_69, OrbitalName=HOMO-6, OrbitalEnergy=-7.443, Occupation=2, Symmetry=bg
CubeName=ADF_MO_70, OrbitalName=HOMO-5, OrbitalEnergy=-6.948, Occupation=2, Symmetry=au
CubeName=ADF_MO_71, OrbitalName=HOMO-4, OrbitalEnergy=-6.619, Occupation=2, Symmetry=au
CubeName=ADF_MO_72, OrbitalName=HOMO-3, OrbitalEnergy=-6.153, Occupation=2, Symmetry=bg
CubeName=ADF_MO_73, OrbitalName=HOMO-2, OrbitalEnergy=-5.627, Occupation=2, Symmetry=bg
CubeName=ADF_MO_74, OrbitalName=HOMO-1, OrbitalEnergy=-5.270, Occupation=2, Symmetry=au
CubeName=ADF_MO_75, OrbitalName=HOMO, OrbitalEnergy=-4.256, Occupation=2, Symmetry=bg
CubeName=ADF_MO_76, OrbitalName=LUMO, OrbitalEnergy=-2.579, Occupation=0, Symmetry=au
CubeName=ADF_MO_77, OrbitalName=LUMO+1, OrbitalEnergy=-1.234, Occupation=0, Symmetry=bg
CubeName=ADF_MO_78, OrbitalName=LUMO+2, OrbitalEnergy=-1.196, Occupation=0, Symmetry=au
CubeName=ADF_MO_79, OrbitalName=LUMO+3, OrbitalEnergy=-0.328, Occupation=0, Symmetry=ag
moleculeID=285
ShortName=ADF, FullName=Anthra-dithiophene, Formula=C18H10S2, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.68, EA=2.32, BasisSet=6-31G*, XC-functional=HSE
NumberOfOrbitals=16, PathToCubefiles=HSE/ADF/charge0mult1/
CubeName=ADF_MO_64, OrbitalName=HOMO-11, OrbitalEnergy=-9.688, Occupation=2, Symmetry=ag
CubeName=ADF_MO_65, OrbitalName=HOMO-10, OrbitalEnergy=-9.254, Occupation=2, Symmetry=ag
CubeName=ADF_MO_66, OrbitalName=HOMO-9, OrbitalEnergy=-9.065, Occupation=2, Symmetry=bu
CubeName=ADF_MO_67, OrbitalName=HOMO-8, OrbitalEnergy=-8.768, Occupation=2, Symmetry=bg
CubeName=ADF_MO_68, OrbitalName=HOMO-7, OrbitalEnergy=-8.766, Occupation=2, Symmetry=ag
CubeName=ADF_MO_69, OrbitalName=HOMO-6, OrbitalEnergy=-8.339, Occupation=2, Symmetry=bg
CubeName=ADF_MO_70, OrbitalName=HOMO-5, OrbitalEnergy=-7.777, Occupation=2, Symmetry=au
CubeName=ADF_MO_71, OrbitalName=HOMO-4, OrbitalEnergy=-7.370, Occupation=2, Symmetry=au
CubeName=ADF_MO_72, OrbitalName=HOMO-3, OrbitalEnergy=-6.881, Occupation=2, Symmetry=bg
CubeName=ADF_MO_73, OrbitalName=HOMO-2, OrbitalEnergy=-6.150, Occupation=2, Symmetry=bg
CubeName=ADF_MO_74, OrbitalName=HOMO-1, OrbitalEnergy=-5.873, Occupation=2, Symmetry=au
CubeName=ADF_MO_75, OrbitalName=HOMO, OrbitalEnergy=-4.679, Occupation=2, Symmetry=bg
CubeName=ADF_MO_76, OrbitalName=LUMO, OrbitalEnergy=-2.316, Occupation=0, Symmetry=au
CubeName=ADF_MO_77, OrbitalName=LUMO+1, OrbitalEnergy=-0.826, Occupation=0, Symmetry=au
CubeName=ADF_MO_78, OrbitalName=LUMO+2, OrbitalEnergy=-0.767, Occupation=0, Symmetry=bg
CubeName=ADF_MO_79, OrbitalName=LUMO+3, OrbitalEnergy=0.310, Occupation=0, Symmetry=ag
moleculeID=286
ShortName=kekulene_annul, FullName=kekulene_annulenoid, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.98, EA=2.02, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=28, PathToCubefiles=B3LYP/kekulene_annul/charge0mult1/
CubeName=kekulene_annul_MO_137, OrbitalName=HOMO-19, OrbitalEnergy=-8.792, Occupation=2, Symmetry=a'
CubeName=kekulene_annul_MO_138, OrbitalName=HOMO-18, OrbitalEnergy=-8.669, Occupation=2, Symmetry=e"+
CubeName=kekulene_annul_MO_139, OrbitalName=HOMO-17, OrbitalEnergy=-8.669, Occupation=2, Symmetry=e"+
CubeName=kekulene_annul_MO_140, OrbitalName=HOMO-16, OrbitalEnergy=-8.656, Occupation=2, Symmetry=e'+
CubeName=kekulene_annul_MO_141, OrbitalName=HOMO-15, OrbitalEnergy=-8.656, Occupation=2, Symmetry=e'+
CubeName=kekulene_annul_MO_142, OrbitalName=HOMO-14, OrbitalEnergy=-8.611, Occupation=2, Symmetry=a"
CubeName=kekulene_annul_MO_143, OrbitalName=HOMO-13, OrbitalEnergy=-8.390, Occupation=2, Symmetry=e"+
CubeName=kekulene_annul_MO_144, OrbitalName=HOMO-12, OrbitalEnergy=-8.390, Occupation=2, Symmetry=e"+
CubeName=kekulene_annul_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-7.725, Occupation=2, Symmetry=e"+
CubeName=kekulene_annul_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-7.725, Occupation=2, Symmetry=e"+
CubeName=kekulene_annul_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-7.524, Occupation=2, Symmetry=e"+
CubeName=kekulene_annul_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-7.524, Occupation=2, Symmetry=e"+
CubeName=kekulene_annul_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.870, Occupation=2, Symmetry=a"
CubeName=kekulene_annul_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-6.680, Occupation=2, Symmetry=a"
CubeName=kekulene_annul_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-6.296, Occupation=2, Symmetry=a"
CubeName=kekulene_annul_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.833, Occupation=2, Symmetry=a"
CubeName=kekulene_annul_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-5.453, Occupation=2, Symmetry=e"+
CubeName=kekulene_annul_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-5.453, Occupation=2, Symmetry=e"+
CubeName=kekulene_annul_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-4.983, Occupation=2, Symmetry=e"+
CubeName=kekulene_annul_MO_156, OrbitalName=HOMO, OrbitalEnergy=-4.983, Occupation=2, Symmetry=e"+
CubeName=kekulene_annul_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.018, Occupation=0, Symmetry=e"+
CubeName=kekulene_annul_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.018, Occupation=0, Symmetry=e"+
CubeName=kekulene_annul_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-1.578, Occupation=0, Symmetry=e"+
CubeName=kekulene_annul_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-1.578, Occupation=0, Symmetry=e"+
CubeName=kekulene_annul_MO_161, OrbitalName=LUMO+4, OrbitalEnergy=-1.148, Occupation=0, Symmetry=a"
CubeName=kekulene_annul_MO_162, OrbitalName=LUMO+5, OrbitalEnergy=-1.029, Occupation=0, Symmetry=a"
CubeName=kekulene_annul_MO_163, OrbitalName=LUMO+6, OrbitalEnergy=-0.190, Occupation=0, Symmetry=a"
CubeName=kekulene_annul_MO_164, OrbitalName=LUMO+7, OrbitalEnergy=0.033, Occupation=0, Symmetry=a"
moleculeID=287
ShortName=annulene1, FullName=annulene_C18, Formula=C18H18, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.76, EA=1.96, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/annulene1/charge0mult1/
CubeName=annulene1_MO_52, OrbitalName=HOMO-11, OrbitalEnergy=-9.517, Occupation=2, Symmetry=a1'
CubeName=annulene1_MO_53, OrbitalName=HOMO-10, OrbitalEnergy=-9.403, Occupation=2, Symmetry=e'
CubeName=annulene1_MO_54, OrbitalName=HOMO-9, OrbitalEnergy=-9.403, Occupation=2, Symmetry=e'
CubeName=annulene1_MO_55, OrbitalName=HOMO-8, OrbitalEnergy=-9.334, Occupation=2, Symmetry=e"
CubeName=annulene1_MO_56, OrbitalName=HOMO-7, OrbitalEnergy=-9.334, Occupation=2, Symmetry=e"
CubeName=annulene1_MO_57, OrbitalName=HOMO-6, OrbitalEnergy=-9.182, Occupation=2, Symmetry=a2'
CubeName=annulene1_MO_58, OrbitalName=HOMO-5, OrbitalEnergy=-8.348, Occupation=2, Symmetry=e"
CubeName=annulene1_MO_59, OrbitalName=HOMO-4, OrbitalEnergy=-8.348, Occupation=2, Symmetry=e"
CubeName=annulene1_MO_60, OrbitalName=HOMO-3, OrbitalEnergy=-6.873, Occupation=2, Symmetry=a2"
CubeName=annulene1_MO_61, OrbitalName=HOMO-2, OrbitalEnergy=-6.698, Occupation=2, Symmetry=a1"
CubeName=annulene1_MO_62, OrbitalName=HOMO-1, OrbitalEnergy=-4.757, Occupation=2, Symmetry=e"
CubeName=annulene1_MO_63, OrbitalName=HOMO, OrbitalEnergy=-4.757, Occupation=2, Symmetry=e"
CubeName=annulene1_MO_64, OrbitalName=LUMO, OrbitalEnergy=-1.965, Occupation=0, Symmetry=e"
CubeName=annulene1_MO_65, OrbitalName=LUMO+1, OrbitalEnergy=-1.965, Occupation=0, Symmetry=e"
CubeName=annulene1_MO_66, OrbitalName=LUMO+2, OrbitalEnergy=-0.394, Occupation=0, Symmetry=a2"
CubeName=annulene1_MO_67, OrbitalName=LUMO+3, OrbitalEnergy=0.503, Occupation=0, Symmetry=a1"
moleculeID=288
ShortName=annulene2, FullName=annulene_C30, Formula=C30H30, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.33, EA=2.36, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/annulene2/charge0mult1/
CubeName=annulene2_MO_94, OrbitalName=HOMO-11, OrbitalEnergy=-9.164, Occupation=2, Symmetry=e"+
CubeName=annulene2_MO_95, OrbitalName=HOMO-10, OrbitalEnergy=-9.164, Occupation=2, Symmetry=e"+
CubeName=annulene2_MO_96, OrbitalName=HOMO-9, OrbitalEnergy=-8.634, Occupation=2, Symmetry=a"
CubeName=annulene2_MO_97, OrbitalName=HOMO-8, OrbitalEnergy=-8.547, Occupation=2, Symmetry=a"
CubeName=annulene2_MO_98, OrbitalName=HOMO-7, OrbitalEnergy=-7.802, Occupation=2, Symmetry=e"+
CubeName=annulene2_MO_99, OrbitalName=HOMO-6, OrbitalEnergy=-7.802, Occupation=2, Symmetry=e"+
CubeName=annulene2_MO_100, OrbitalName=HOMO-5, OrbitalEnergy=-6.814, Occupation=2, Symmetry=e"+
CubeName=annulene2_MO_101, OrbitalName=HOMO-4, OrbitalEnergy=-6.814, Occupation=2, Symmetry=e"+
CubeName=annulene2_MO_102, OrbitalName=HOMO-3, OrbitalEnergy=-5.707, Occupation=2, Symmetry=a"
CubeName=annulene2_MO_103, OrbitalName=HOMO-2, OrbitalEnergy=-5.567, Occupation=2, Symmetry=a"
CubeName=annulene2_MO_104, OrbitalName=HOMO-1, OrbitalEnergy=-4.331, Occupation=2, Symmetry=e"+
CubeName=annulene2_MO_105, OrbitalName=HOMO, OrbitalEnergy=-4.331, Occupation=2, Symmetry=e"+
CubeName=annulene2_MO_106, OrbitalName=LUMO, OrbitalEnergy=-2.360, Occupation=0, Symmetry=e"+
CubeName=annulene2_MO_107, OrbitalName=LUMO+1, OrbitalEnergy=-2.360, Occupation=0, Symmetry=e"+
CubeName=annulene2_MO_108, OrbitalName=LUMO+2, OrbitalEnergy=-1.196, Occupation=0, Symmetry=a"
CubeName=annulene2_MO_109, OrbitalName=LUMO+3, OrbitalEnergy=-0.802, Occupation=0, Symmetry=a"
moleculeID=289
ShortName=kekulene_equal, FullName=kekulene_equal, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.12, EA=1.76, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/kekulene_equal/charge0mult1/
CubeName=kekulene_equal_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-7.772, Occupation=2, Symmetry=e2u
CubeName=kekulene_equal_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-7.772, Occupation=2, Symmetry=e2u
CubeName=kekulene_equal_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-7.585, Occupation=2, Symmetry=e1g
CubeName=kekulene_equal_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-7.585, Occupation=2, Symmetry=e1g
CubeName=kekulene_equal_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.894, Occupation=2, Symmetry=b1g
CubeName=kekulene_equal_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-6.679, Occupation=2, Symmetry=a1u
CubeName=kekulene_equal_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-6.336, Occupation=2, Symmetry=b2g
CubeName=kekulene_equal_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.851, Occupation=2, Symmetry=a2u
CubeName=kekulene_equal_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-5.308, Occupation=2, Symmetry=e2u
CubeName=kekulene_equal_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-5.308, Occupation=2, Symmetry=e2u
CubeName=kekulene_equal_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-5.116, Occupation=2, Symmetry=e1g
CubeName=kekulene_equal_MO_156, OrbitalName=HOMO, OrbitalEnergy=-5.116, Occupation=2, Symmetry=e1g
CubeName=kekulene_equal_MO_157, OrbitalName=LUMO, OrbitalEnergy=-1.760, Occupation=0, Symmetry=e2u
CubeName=kekulene_equal_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-1.760, Occupation=0, Symmetry=e2u
CubeName=kekulene_equal_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-1.710, Occupation=0, Symmetry=e1g
CubeName=kekulene_equal_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-1.710, Occupation=0, Symmetry=e1g
moleculeID=290
ShortName=annulene_inner, FullName=annulene_C18_equal, Formula=C18H18, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.70, EA=1.96, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/annulene_inner/charge0mult1/
CubeName=annulene_inner_MO_52, OrbitalName=HOMO-11, OrbitalEnergy=-9.537, Occupation=2, Symmetry=b2u
CubeName=annulene_inner_MO_53, OrbitalName=HOMO-10, OrbitalEnergy=-9.448, Occupation=2, Symmetry=e1g
CubeName=annulene_inner_MO_54, OrbitalName=HOMO-9, OrbitalEnergy=-9.448, Occupation=2, Symmetry=e1g
CubeName=annulene_inner_MO_55, OrbitalName=HOMO-8, OrbitalEnergy=-9.427, Occupation=2, Symmetry=e2g
CubeName=annulene_inner_MO_56, OrbitalName=HOMO-7, OrbitalEnergy=-9.427, Occupation=2, Symmetry=e2g
CubeName=annulene_inner_MO_57, OrbitalName=HOMO-6, OrbitalEnergy=-9.116, Occupation=2, Symmetry=b1u
CubeName=annulene_inner_MO_58, OrbitalName=HOMO-5, OrbitalEnergy=-8.434, Occupation=2, Symmetry=e2u
CubeName=annulene_inner_MO_59, OrbitalName=HOMO-4, OrbitalEnergy=-8.434, Occupation=2, Symmetry=e2u
CubeName=annulene_inner_MO_60, OrbitalName=HOMO-3, OrbitalEnergy=-6.916, Occupation=2, Symmetry=b1g
CubeName=annulene_inner_MO_61, OrbitalName=HOMO-2, OrbitalEnergy=-6.734, Occupation=2, Symmetry=b2g
CubeName=annulene_inner_MO_62, OrbitalName=HOMO-1, OrbitalEnergy=-4.704, Occupation=2, Symmetry=e2u
CubeName=annulene_inner_MO_63, OrbitalName=HOMO, OrbitalEnergy=-4.704, Occupation=2, Symmetry=e2u
CubeName=annulene_inner_MO_64, OrbitalName=LUMO, OrbitalEnergy=-1.964, Occupation=0, Symmetry=e1g
CubeName=annulene_inner_MO_65, OrbitalName=LUMO+1, OrbitalEnergy=-1.964, Occupation=0, Symmetry=e1g
CubeName=annulene_inner_MO_66, OrbitalName=LUMO+2, OrbitalEnergy=-0.342, Occupation=0, Symmetry=a2u
CubeName=annulene_inner_MO_67, OrbitalName=LUMO+3, OrbitalEnergy=0.616, Occupation=0, Symmetry=a1u
moleculeID=291
ShortName=annulene_outer, FullName=annulene_C30_equal, Formula=C30H30, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.21, EA=2.42, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/annulene_outer/charge0mult1/
CubeName=annulene_outer_MO_94, OrbitalName=HOMO-11, OrbitalEnergy=-9.272, Occupation=2, Symmetry=e2u
CubeName=annulene_outer_MO_95, OrbitalName=HOMO-10, OrbitalEnergy=-9.272, Occupation=2, Symmetry=e2u
CubeName=annulene_outer_MO_96, OrbitalName=HOMO-9, OrbitalEnergy=-8.729, Occupation=2, Symmetry=b1g
CubeName=annulene_outer_MO_97, OrbitalName=HOMO-8, OrbitalEnergy=-8.637, Occupation=2, Symmetry=b2g
CubeName=annulene_outer_MO_98, OrbitalName=HOMO-7, OrbitalEnergy=-7.873, Occupation=2, Symmetry=e2u
CubeName=annulene_outer_MO_99, OrbitalName=HOMO-6, OrbitalEnergy=-7.873, Occupation=2, Symmetry=e2u
CubeName=annulene_outer_MO_100, OrbitalName=HOMO-5, OrbitalEnergy=-6.855, Occupation=2, Symmetry=e1g
CubeName=annulene_outer_MO_101, OrbitalName=HOMO-4, OrbitalEnergy=-6.855, Occupation=2, Symmetry=e1g
CubeName=annulene_outer_MO_102, OrbitalName=HOMO-3, OrbitalEnergy=-5.707, Occupation=2, Symmetry=a2u
CubeName=annulene_outer_MO_103, OrbitalName=HOMO-2, OrbitalEnergy=-5.560, Occupation=2, Symmetry=a1u
CubeName=annulene_outer_MO_104, OrbitalName=HOMO-1, OrbitalEnergy=-4.211, Occupation=2, Symmetry=e1g
CubeName=annulene_outer_MO_105, OrbitalName=HOMO, OrbitalEnergy=-4.211, Occupation=2, Symmetry=e1g
CubeName=annulene_outer_MO_106, OrbitalName=LUMO, OrbitalEnergy=-2.423, Occupation=0, Symmetry=e2u
CubeName=annulene_outer_MO_107, OrbitalName=LUMO+1, OrbitalEnergy=-2.423, Occupation=0, Symmetry=e2u
CubeName=annulene_outer_MO_108, OrbitalName=LUMO+2, OrbitalEnergy=-1.151, Occupation=0, Symmetry=b1g
CubeName=annulene_outer_MO_109, OrbitalName=LUMO+3, OrbitalEnergy=-0.738, Occupation=0, Symmetry=b2g
moleculeID=292
ShortName=kekulene_super, FullName=kekulene_superaromatic, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.07, EA=1.88, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/kekulene_super/charge0mult1/
CubeName=kekulene_super_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-7.942, Occupation=2, Symmetry=e2u
CubeName=kekulene_super_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-7.942, Occupation=2, Symmetry=e2u
CubeName=kekulene_super_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-7.539, Occupation=2, Symmetry=e1g
CubeName=kekulene_super_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-7.539, Occupation=2, Symmetry=e1g
CubeName=kekulene_super_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.949, Occupation=2, Symmetry=b1g
CubeName=kekulene_super_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-6.547, Occupation=2, Symmetry=a1u
CubeName=kekulene_super_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-6.486, Occupation=2, Symmetry=b2g
CubeName=kekulene_super_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.938, Occupation=2, Symmetry=a2u
CubeName=kekulene_super_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-5.280, Occupation=2, Symmetry=e2u
CubeName=kekulene_super_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-5.280, Occupation=2, Symmetry=e2u
CubeName=kekulene_super_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-5.068, Occupation=2, Symmetry=e1g
CubeName=kekulene_super_MO_156, OrbitalName=HOMO, OrbitalEnergy=-5.068, Occupation=2, Symmetry=e1g
CubeName=kekulene_super_MO_157, OrbitalName=LUMO, OrbitalEnergy=-1.878, Occupation=0, Symmetry=e2u
CubeName=kekulene_super_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-1.878, Occupation=0, Symmetry=e2u
CubeName=kekulene_super_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-1.734, Occupation=0, Symmetry=e1g
CubeName=kekulene_super_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-1.734, Occupation=0, Symmetry=e1g
moleculeID=293
ShortName=kek_s0.00, FullName=kekulene_s0.00, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.61, EA=2.45, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/kek_s0.00/charge0mult1/
CubeName=kek_s0.00_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-7.011, Occupation=2, Symmetry=e2u
CubeName=kek_s0.00_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-7.011, Occupation=2, Symmetry=e2u
CubeName=kek_s0.00_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-6.734, Occupation=2, Symmetry=e1g
CubeName=kek_s0.00_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-6.734, Occupation=2, Symmetry=e1g
CubeName=kek_s0.00_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.192, Occupation=2, Symmetry=b2g
CubeName=kek_s0.00_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-5.936, Occupation=2, Symmetry=a1u
CubeName=kek_s0.00_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-5.724, Occupation=2, Symmetry=b1g
CubeName=kek_s0.00_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.294, Occupation=2, Symmetry=a2u
CubeName=kek_s0.00_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-4.755, Occupation=2, Symmetry=e2u
CubeName=kek_s0.00_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-4.755, Occupation=2, Symmetry=e2u
CubeName=kek_s0.00_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-4.608, Occupation=2, Symmetry=e1g
CubeName=kek_s0.00_MO_156, OrbitalName=HOMO, OrbitalEnergy=-4.608, Occupation=2, Symmetry=e1g
CubeName=kek_s0.00_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.449, Occupation=0, Symmetry=e2u
CubeName=kek_s0.00_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.449, Occupation=0, Symmetry=e2u
CubeName=kek_s0.00_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-2.364, Occupation=0, Symmetry=e1g
CubeName=kek_s0.00_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-2.364, Occupation=0, Symmetry=e1g
moleculeID=294
ShortName=kek_s0.10, FullName=kekulene_s0.10, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.63, EA=2.46, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/kek_s0.10/charge0mult1/
CubeName=kek_s0.10_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-6.999, Occupation=2, Symmetry=a"
CubeName=kek_s0.10_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-6.999, Occupation=2, Symmetry=a"
CubeName=kek_s0.10_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-6.741, Occupation=2, Symmetry=a"
CubeName=kek_s0.10_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-6.740, Occupation=2, Symmetry=a"
CubeName=kek_s0.10_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.169, Occupation=2, Symmetry=a"
CubeName=kek_s0.10_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-5.945, Occupation=2, Symmetry=a"
CubeName=kek_s0.10_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-5.751, Occupation=2, Symmetry=a"
CubeName=kek_s0.10_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.309, Occupation=2, Symmetry=a"
CubeName=kek_s0.10_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-4.775, Occupation=2, Symmetry=a"
CubeName=kek_s0.10_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-4.775, Occupation=2, Symmetry=a"
CubeName=kek_s0.10_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-4.630, Occupation=2, Symmetry=a"
CubeName=kek_s0.10_MO_156, OrbitalName=HOMO, OrbitalEnergy=-4.629, Occupation=2, Symmetry=a"
CubeName=kek_s0.10_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.456, Occupation=0, Symmetry=a"
CubeName=kek_s0.10_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.454, Occupation=0, Symmetry=a"
CubeName=kek_s0.10_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-2.366, Occupation=0, Symmetry=a"
CubeName=kek_s0.10_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-2.365, Occupation=0, Symmetry=a"
moleculeID=295
ShortName=kek_s0.20, FullName=kekulene_s0.20, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.65, EA=2.46, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/kek_s0.20/charge0mult1/
CubeName=kek_s0.20_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-6.992, Occupation=2, Symmetry=a"
CubeName=kek_s0.20_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-6.991, Occupation=2, Symmetry=a"
CubeName=kek_s0.20_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-6.747, Occupation=2, Symmetry=a"
CubeName=kek_s0.20_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-6.746, Occupation=2, Symmetry=a"
CubeName=kek_s0.20_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.152, Occupation=2, Symmetry=a"
CubeName=kek_s0.20_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-5.952, Occupation=2, Symmetry=a"
CubeName=kek_s0.20_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-5.776, Occupation=2, Symmetry=a"
CubeName=kek_s0.20_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.328, Occupation=2, Symmetry=a"
CubeName=kek_s0.20_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-4.796, Occupation=2, Symmetry=a"
CubeName=kek_s0.20_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-4.795, Occupation=2, Symmetry=a"
CubeName=kek_s0.20_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-4.653, Occupation=2, Symmetry=a"
CubeName=kek_s0.20_MO_156, OrbitalName=HOMO, OrbitalEnergy=-4.651, Occupation=2, Symmetry=a"
CubeName=kek_s0.20_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.460, Occupation=0, Symmetry=a"
CubeName=kek_s0.20_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.456, Occupation=0, Symmetry=a"
CubeName=kek_s0.20_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-2.367, Occupation=0, Symmetry=a"
CubeName=kek_s0.20_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-2.365, Occupation=0, Symmetry=a"
moleculeID=296
ShortName=kek_s0.30, FullName=kekulene_s0.30, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.68, EA=2.46, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/kek_s0.30/charge0mult1/
CubeName=kek_s0.30_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-6.987, Occupation=2, Symmetry=a"
CubeName=kek_s0.30_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-6.985, Occupation=2, Symmetry=a"
CubeName=kek_s0.30_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-6.755, Occupation=2, Symmetry=a"
CubeName=kek_s0.30_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-6.752, Occupation=2, Symmetry=a"
CubeName=kek_s0.30_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.143, Occupation=2, Symmetry=a"
CubeName=kek_s0.30_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-5.958, Occupation=2, Symmetry=a"
CubeName=kek_s0.30_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-5.797, Occupation=2, Symmetry=a"
CubeName=kek_s0.30_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.352, Occupation=2, Symmetry=a"
CubeName=kek_s0.30_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-4.818, Occupation=2, Symmetry=a"
CubeName=kek_s0.30_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-4.817, Occupation=2, Symmetry=a"
CubeName=kek_s0.30_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-4.678, Occupation=2, Symmetry=a"
CubeName=kek_s0.30_MO_156, OrbitalName=HOMO, OrbitalEnergy=-4.676, Occupation=2, Symmetry=a"
CubeName=kek_s0.30_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.460, Occupation=0, Symmetry=a"
CubeName=kek_s0.30_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.455, Occupation=0, Symmetry=a"
CubeName=kek_s0.30_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-2.366, Occupation=0, Symmetry=a"
CubeName=kek_s0.30_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-2.364, Occupation=0, Symmetry=a"
moleculeID=297
ShortName=kek_s0.40, FullName=kekulene_s0.40, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.70, EA=2.45, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/kek_s0.40/charge0mult1/
CubeName=kek_s0.40_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-6.983, Occupation=2, Symmetry=a"
CubeName=kek_s0.40_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-6.981, Occupation=2, Symmetry=a"
CubeName=kek_s0.40_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-6.763, Occupation=2, Symmetry=a"
CubeName=kek_s0.40_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-6.760, Occupation=2, Symmetry=a"
CubeName=kek_s0.40_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.140, Occupation=2, Symmetry=a"
CubeName=kek_s0.40_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-5.963, Occupation=2, Symmetry=a"
CubeName=kek_s0.40_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-5.813, Occupation=2, Symmetry=a"
CubeName=kek_s0.40_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.379, Occupation=2, Symmetry=a"
CubeName=kek_s0.40_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-4.842, Occupation=2, Symmetry=a"
CubeName=kek_s0.40_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-4.841, Occupation=2, Symmetry=a"
CubeName=kek_s0.40_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-4.706, Occupation=2, Symmetry=a"
CubeName=kek_s0.40_MO_156, OrbitalName=HOMO, OrbitalEnergy=-4.704, Occupation=2, Symmetry=a"
CubeName=kek_s0.40_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.455, Occupation=0, Symmetry=a"
CubeName=kek_s0.40_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.449, Occupation=0, Symmetry=a"
CubeName=kek_s0.40_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-2.362, Occupation=0, Symmetry=a"
CubeName=kek_s0.40_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-2.360, Occupation=0, Symmetry=a"
moleculeID=298
ShortName=kek_s0.50, FullName=kekulene_s0.50, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.73, EA=2.44, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/kek_s0.50/charge0mult1/
CubeName=kek_s0.50_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-6.981, Occupation=2, Symmetry=a"
CubeName=kek_s0.50_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-6.978, Occupation=2, Symmetry=a"
CubeName=kek_s0.50_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-6.772, Occupation=2, Symmetry=a"
CubeName=kek_s0.50_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-6.768, Occupation=2, Symmetry=a"
CubeName=kek_s0.50_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.144, Occupation=2, Symmetry=a"
CubeName=kek_s0.50_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-5.967, Occupation=2, Symmetry=a"
CubeName=kek_s0.50_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-5.824, Occupation=2, Symmetry=a"
CubeName=kek_s0.50_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.408, Occupation=2, Symmetry=a"
CubeName=kek_s0.50_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-4.867, Occupation=2, Symmetry=a"
CubeName=kek_s0.50_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-4.866, Occupation=2, Symmetry=a"
CubeName=kek_s0.50_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-4.736, Occupation=2, Symmetry=a"
CubeName=kek_s0.50_MO_156, OrbitalName=HOMO, OrbitalEnergy=-4.733, Occupation=2, Symmetry=a"
CubeName=kek_s0.50_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.443, Occupation=0, Symmetry=a"
CubeName=kek_s0.50_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.437, Occupation=0, Symmetry=a"
CubeName=kek_s0.50_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-2.354, Occupation=0, Symmetry=a"
CubeName=kek_s0.50_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-2.352, Occupation=0, Symmetry=a"
moleculeID=299
ShortName=kek_s0.60, FullName=kekulene_s0.60, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.76, EA=2.42, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/kek_s0.60/charge0mult1/
CubeName=kek_s0.60_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-6.977, Occupation=2, Symmetry=a"
CubeName=kek_s0.60_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-6.975, Occupation=2, Symmetry=a"
CubeName=kek_s0.60_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-6.781, Occupation=2, Symmetry=a"
CubeName=kek_s0.60_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-6.777, Occupation=2, Symmetry=a"
CubeName=kek_s0.60_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.154, Occupation=2, Symmetry=a"
CubeName=kek_s0.60_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-5.971, Occupation=2, Symmetry=a"
CubeName=kek_s0.60_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-5.828, Occupation=2, Symmetry=a"
CubeName=kek_s0.60_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.439, Occupation=2, Symmetry=a"
CubeName=kek_s0.60_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-4.894, Occupation=2, Symmetry=a"
CubeName=kek_s0.60_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-4.892, Occupation=2, Symmetry=a"
CubeName=kek_s0.60_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-4.768, Occupation=2, Symmetry=a"
CubeName=kek_s0.60_MO_156, OrbitalName=HOMO, OrbitalEnergy=-4.765, Occupation=2, Symmetry=a"
CubeName=kek_s0.60_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.425, Occupation=0, Symmetry=a"
CubeName=kek_s0.60_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.417, Occupation=0, Symmetry=a"
CubeName=kek_s0.60_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-2.343, Occupation=0, Symmetry=a"
CubeName=kek_s0.60_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-2.341, Occupation=0, Symmetry=a"
moleculeID=300
ShortName=kek_s0.70, FullName=kekulene_s0.70, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.80, EA=2.40, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/kek_s0.70/charge0mult1/
CubeName=kek_s0.70_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-6.972, Occupation=2, Symmetry=a"
CubeName=kek_s0.70_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-6.969, Occupation=2, Symmetry=a"
CubeName=kek_s0.70_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-6.791, Occupation=2, Symmetry=a"
CubeName=kek_s0.70_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-6.787, Occupation=2, Symmetry=a"
CubeName=kek_s0.70_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.168, Occupation=2, Symmetry=a"
CubeName=kek_s0.70_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-5.977, Occupation=2, Symmetry=a"
CubeName=kek_s0.70_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-5.826, Occupation=2, Symmetry=a"
CubeName=kek_s0.70_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.468, Occupation=2, Symmetry=a"
CubeName=kek_s0.70_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-4.920, Occupation=2, Symmetry=a"
CubeName=kek_s0.70_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-4.918, Occupation=2, Symmetry=a"
CubeName=kek_s0.70_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-4.799, Occupation=2, Symmetry=a"
CubeName=kek_s0.70_MO_156, OrbitalName=HOMO, OrbitalEnergy=-4.796, Occupation=2, Symmetry=a"
CubeName=kek_s0.70_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.399, Occupation=0, Symmetry=a"
CubeName=kek_s0.70_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.391, Occupation=0, Symmetry=a"
CubeName=kek_s0.70_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-2.328, Occupation=0, Symmetry=a"
CubeName=kek_s0.70_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-2.326, Occupation=0, Symmetry=a"
moleculeID=301
ShortName=kek_s0.80, FullName=kekulene_s0.80, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.83, EA=2.37, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/kek_s0.80/charge0mult1/
CubeName=kek_s0.80_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-6.963, Occupation=2, Symmetry=a"
CubeName=kek_s0.80_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-6.960, Occupation=2, Symmetry=a"
CubeName=kek_s0.80_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-6.801, Occupation=2, Symmetry=a"
CubeName=kek_s0.80_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-6.796, Occupation=2, Symmetry=a"
CubeName=kek_s0.80_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.183, Occupation=2, Symmetry=a"
CubeName=kek_s0.80_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-5.985, Occupation=2, Symmetry=a"
CubeName=kek_s0.80_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-5.816, Occupation=2, Symmetry=a"
CubeName=kek_s0.80_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.490, Occupation=2, Symmetry=a"
CubeName=kek_s0.80_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-4.945, Occupation=2, Symmetry=a"
CubeName=kek_s0.80_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-4.943, Occupation=2, Symmetry=a"
CubeName=kek_s0.80_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-4.829, Occupation=2, Symmetry=a"
CubeName=kek_s0.80_MO_156, OrbitalName=HOMO, OrbitalEnergy=-4.826, Occupation=2, Symmetry=a"
CubeName=kek_s0.80_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.366, Occupation=0, Symmetry=a"
CubeName=kek_s0.80_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.358, Occupation=0, Symmetry=a"
CubeName=kek_s0.80_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-2.310, Occupation=0, Symmetry=a"
CubeName=kek_s0.80_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-2.308, Occupation=0, Symmetry=a"
moleculeID=302
ShortName=kek_s0.90, FullName=kekulene_s0.90, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.85, EA=2.33, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/kek_s0.90/charge0mult1/
CubeName=kek_s0.90_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-6.948, Occupation=2, Symmetry=a"
CubeName=kek_s0.90_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-6.944, Occupation=2, Symmetry=a"
CubeName=kek_s0.90_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-6.809, Occupation=2, Symmetry=a"
CubeName=kek_s0.90_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-6.804, Occupation=2, Symmetry=a"
CubeName=kek_s0.90_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.196, Occupation=2, Symmetry=a"
CubeName=kek_s0.90_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-5.997, Occupation=2, Symmetry=a"
CubeName=kek_s0.90_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-5.798, Occupation=2, Symmetry=a"
CubeName=kek_s0.90_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.500, Occupation=2, Symmetry=a"
CubeName=kek_s0.90_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-4.967, Occupation=2, Symmetry=a"
CubeName=kek_s0.90_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-4.965, Occupation=2, Symmetry=a"
CubeName=kek_s0.90_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-4.854, Occupation=2, Symmetry=a"
CubeName=kek_s0.90_MO_156, OrbitalName=HOMO, OrbitalEnergy=-4.851, Occupation=2, Symmetry=a"
CubeName=kek_s0.90_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.326, Occupation=0, Symmetry=a"
CubeName=kek_s0.90_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.318, Occupation=0, Symmetry=a"
CubeName=kek_s0.90_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-2.289, Occupation=0, Symmetry=a"
CubeName=kek_s0.90_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-2.286, Occupation=0, Symmetry=a"
moleculeID=303
ShortName=kek_s1.00, FullName=kekulene_s1.00, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.87, EA=2.27, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/kek_s1.00/charge0mult1/
CubeName=kek_s1.00_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-6.922, Occupation=2, Symmetry=a"
CubeName=kek_s1.00_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-6.919, Occupation=2, Symmetry=a"
CubeName=kek_s1.00_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-6.810, Occupation=2, Symmetry=a"
CubeName=kek_s1.00_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-6.804, Occupation=2, Symmetry=a"
CubeName=kek_s1.00_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.208, Occupation=2, Symmetry=a"
CubeName=kek_s1.00_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-6.004, Occupation=2, Symmetry=a"
CubeName=kek_s1.00_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-5.767, Occupation=2, Symmetry=a"
CubeName=kek_s1.00_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.500, Occupation=2, Symmetry=a"
CubeName=kek_s1.00_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-4.987, Occupation=2, Symmetry=a"
CubeName=kek_s1.00_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-4.986, Occupation=2, Symmetry=a"
CubeName=kek_s1.00_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-4.877, Occupation=2, Symmetry=a"
CubeName=kek_s1.00_MO_156, OrbitalName=HOMO, OrbitalEnergy=-4.875, Occupation=2, Symmetry=a"
CubeName=kek_s1.00_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.273, Occupation=0, Symmetry=a"
CubeName=kek_s1.00_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.266, Occupation=0, Symmetry=a"
CubeName=kek_s1.00_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-2.259, Occupation=0, Symmetry=a"
CubeName=kek_s1.00_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-2.257, Occupation=0, Symmetry=a"
moleculeID=304
ShortName=CoTPPh1, FullName=Co-tetraphenyl-porphyrine_hybride1, Formula=CoC44H20N4, Orientation=xy, Charge=0, MagneticMoment=1, IP=4.85, EA=3.00, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=14, PathToCubefiles=B3LYP/CoTPPh1/charge0mult2/
CubeName=CoTPPh1_MO_alpha_168, OrbitalName=HOMO-2alpha, OrbitalEnergy=-5.556, Occupation=1, Symmetry=a
CubeName=CoTPPh1_MO_alpha_169, OrbitalName=HOMO-1alpha, OrbitalEnergy=-5.193, Occupation=1, Symmetry=a
CubeName=CoTPPh1_MO_alpha_170, OrbitalName=HOMOalpha, OrbitalEnergy=-4.847, Occupation=1, Symmetry=a
CubeName=CoTPPh1_MO_alpha_171, OrbitalName=LUMOalpha, OrbitalEnergy=-2.886, Occupation=0, Symmetry=a
CubeName=CoTPPh1_MO_alpha_172, OrbitalName=LUMO+1alpha, OrbitalEnergy=-2.711, Occupation=0, Symmetry=a
CubeName=CoTPPh1_MO_alpha_173, OrbitalName=LUMO+2alpha, OrbitalEnergy=-2.051, Occupation=0, Symmetry=a
CubeName=CoTPPh1_MO_alpha_174, OrbitalName=LUMO+3alpha, OrbitalEnergy=-0.947, Occupation=0, Symmetry=a
CubeName=CoTPPh1_MO_beta_167, OrbitalName=HOMO-2beta, OrbitalEnergy=-5.321, Occupation=1, Symmetry=a
CubeName=CoTPPh1_MO_beta_168, OrbitalName=HOMO-1beta, OrbitalEnergy=-5.134, Occupation=1, Symmetry=a
CubeName=CoTPPh1_MO_beta_169, OrbitalName=HOMObeta, OrbitalEnergy=-4.850, Occupation=1, Symmetry=a
CubeName=CoTPPh1_MO_beta_170, OrbitalName=LUMObeta, OrbitalEnergy=-2.998, Occupation=0, Symmetry=a
CubeName=CoTPPh1_MO_beta_171, OrbitalName=LUMO+1beta, OrbitalEnergy=-2.663, Occupation=0, Symmetry=a
CubeName=CoTPPh1_MO_beta_172, OrbitalName=LUMO+2beta, OrbitalEnergy=-2.062, Occupation=0, Symmetry=a
CubeName=CoTPPh1_MO_beta_173, OrbitalName=LUMO+3beta, OrbitalEnergy=-1.061, Occupation=0, Symmetry=a
moleculeID=305
ShortName=CoTBP, FullName=Co-tetra-BP, Formula=CoC36H20N4, Orientation=xy, Charge=0, MagneticMoment=1, IP=3.78, EA=3.57, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=14, PathToCubefiles=B3LYP/CoTBP/charge0mult2/
CubeName=CoTBP_MO_alpha_144, OrbitalName=HOMO-2alpha, OrbitalEnergy=-4.895, Occupation=1, Symmetry=a
CubeName=CoTBP_MO_alpha_145, OrbitalName=HOMO-1alpha, OrbitalEnergy=-3.783, Occupation=1, Symmetry=a
CubeName=CoTBP_MO_alpha_146, OrbitalName=HOMOalpha, OrbitalEnergy=-3.779, Occupation=1, Symmetry=a
CubeName=CoTBP_MO_alpha_147, OrbitalName=LUMOalpha, OrbitalEnergy=-1.608, Occupation=0, Symmetry=a
CubeName=CoTBP_MO_alpha_148, OrbitalName=LUMO+1alpha, OrbitalEnergy=-1.606, Occupation=0, Symmetry=a
CubeName=CoTBP_MO_alpha_149, OrbitalName=LUMO+2alpha, OrbitalEnergy=-0.907, Occupation=0, Symmetry=a
CubeName=CoTBP_MO_alpha_150, OrbitalName=LUMO+3alpha, OrbitalEnergy=-0.598, Occupation=0, Symmetry=a
CubeName=CoTBP_MO_beta_143, OrbitalName=HOMO-2beta, OrbitalEnergy=-5.589, Occupation=1, Symmetry=a
CubeName=CoTBP_MO_beta_144, OrbitalName=HOMO-1beta, OrbitalEnergy=-5.397, Occupation=1, Symmetry=a
CubeName=CoTBP_MO_beta_145, OrbitalName=HOMObeta, OrbitalEnergy=-5.319, Occupation=1, Symmetry=a
CubeName=CoTBP_MO_beta_146, OrbitalName=LUMObeta, OrbitalEnergy=-3.574, Occupation=0, Symmetry=a
CubeName=CoTBP_MO_beta_147, OrbitalName=LUMO+1beta, OrbitalEnergy=-1.738, Occupation=0, Symmetry=a
CubeName=CoTBP_MO_beta_148, OrbitalName=LUMO+2beta, OrbitalEnergy=-1.737, Occupation=0, Symmetry=a
CubeName=CoTBP_MO_beta_149, OrbitalName=LUMO+3beta, OrbitalEnergy=-0.663, Occupation=0, Symmetry=a
moleculeID=306
ShortName=CoTPPh2, FullName=Co-tetraphenyl-porphyrine_hybride2, Formula=CoC44H20N4, Orientation=xy, Charge=0, MagneticMoment=1, IP=4.97, EA=2.97, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=14, PathToCubefiles=B3LYP/CoTPPh2/charge0mult2/
CubeName=CoTPPh2_MO_alpha_168, OrbitalName=HOMO-2alpha, OrbitalEnergy=-5.443, Occupation=1, Symmetry=a
CubeName=CoTPPh2_MO_alpha_169, OrbitalName=HOMO-1alpha, OrbitalEnergy=-5.045, Occupation=1, Symmetry=a
CubeName=CoTPPh2_MO_alpha_170, OrbitalName=HOMOalpha, OrbitalEnergy=-4.970, Occupation=1, Symmetry=a
CubeName=CoTPPh2_MO_alpha_171, OrbitalName=LUMOalpha, OrbitalEnergy=-2.824, Occupation=0, Symmetry=a
CubeName=CoTPPh2_MO_alpha_172, OrbitalName=LUMO+1alpha, OrbitalEnergy=-2.796, Occupation=0, Symmetry=a
CubeName=CoTPPh2_MO_alpha_173, OrbitalName=LUMO+2alpha, OrbitalEnergy=-2.035, Occupation=0, Symmetry=a
CubeName=CoTPPh2_MO_alpha_174, OrbitalName=LUMO+3alpha, OrbitalEnergy=-0.857, Occupation=0, Symmetry=a
CubeName=CoTPPh2_MO_beta_167, OrbitalName=HOMO-2beta, OrbitalEnergy=-5.201, Occupation=1, Symmetry=a
CubeName=CoTPPh2_MO_beta_168, OrbitalName=HOMO-1beta, OrbitalEnergy=-5.059, Occupation=1, Symmetry=a
CubeName=CoTPPh2_MO_beta_169, OrbitalName=HOMObeta, OrbitalEnergy=-4.972, Occupation=1, Symmetry=a
CubeName=CoTPPh2_MO_beta_170, OrbitalName=LUMObeta, OrbitalEnergy=-2.965, Occupation=0, Symmetry=a
CubeName=CoTPPh2_MO_beta_171, OrbitalName=LUMO+1beta, OrbitalEnergy=-2.753, Occupation=0, Symmetry=a
CubeName=CoTPPh2_MO_beta_172, OrbitalName=LUMO+2beta, OrbitalEnergy=-2.069, Occupation=0, Symmetry=a
CubeName=CoTPPh2_MO_beta_173, OrbitalName=LUMO+3beta, OrbitalEnergy=-0.982, Occupation=0, Symmetry=a
moleculeID=307
ShortName=CoRect, FullName=Co-tetraphenyl-porphyrine_rect, Formula=CoC44H20N4, Orientation=xy, Charge=0, MagneticMoment=1, IP=5.01, EA=2.96, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=14, PathToCubefiles=B3LYP/CoRect/charge0mult2/
CubeName=CoRect_MO_alpha_168, OrbitalName=HOMO-2alpha, OrbitalEnergy=-5.449, Occupation=1, Symmetry=b2
CubeName=CoRect_MO_alpha_169, OrbitalName=HOMO-1alpha, OrbitalEnergy=-5.032, Occupation=1, Symmetry=a2
CubeName=CoRect_MO_alpha_170, OrbitalName=HOMOalpha, OrbitalEnergy=-5.016, Occupation=1, Symmetry=a1
CubeName=CoRect_MO_alpha_171, OrbitalName=LUMOalpha, OrbitalEnergy=-2.957, Occupation=0, Symmetry=b1
CubeName=CoRect_MO_alpha_172, OrbitalName=LUMO+1alpha, OrbitalEnergy=-2.579, Occupation=0, Symmetry=b2
CubeName=CoRect_MO_alpha_173, OrbitalName=LUMO+2alpha, OrbitalEnergy=-2.097, Occupation=0, Symmetry=a2
CubeName=CoRect_MO_alpha_174, OrbitalName=LUMO+3alpha, OrbitalEnergy=-0.792, Occupation=0, Symmetry=a1
CubeName=CoRect_MO_beta_167, OrbitalName=HOMO-2beta, OrbitalEnergy=-5.295, Occupation=1, Symmetry=b2
CubeName=CoRect_MO_beta_168, OrbitalName=HOMO-1beta, OrbitalEnergy=-5.050, Occupation=1, Symmetry=a2
CubeName=CoRect_MO_beta_169, OrbitalName=HOMObeta, OrbitalEnergy=-5.008, Occupation=1, Symmetry=a1
CubeName=CoRect_MO_beta_170, OrbitalName=LUMObeta, OrbitalEnergy=-2.951, Occupation=0, Symmetry=b1
CubeName=CoRect_MO_beta_171, OrbitalName=LUMO+1beta, OrbitalEnergy=-2.548, Occupation=0, Symmetry=b2
CubeName=CoRect_MO_beta_172, OrbitalName=LUMO+2beta, OrbitalEnergy=-2.105, Occupation=0, Symmetry=a2
CubeName=CoRect_MO_beta_173, OrbitalName=LUMO+3beta, OrbitalEnergy=-1.603, Occupation=0, Symmetry=a1
moleculeID=308
ShortName=CoSpir, FullName=Co-tetraphenyl-porphyrine_Spiral, Formula=CoC44H20N4, Orientation=xy, Charge=0, MagneticMoment=1, IP=4.66, EA=2.76, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=14, PathToCubefiles=B3LYP/CoSpir/charge0mult2/
CubeName=CoSpir_MO_alpha_168, OrbitalName=HOMO-2alpha, OrbitalEnergy=-5.617, Occupation=1, Symmetry=b
CubeName=CoSpir_MO_alpha_169, OrbitalName=HOMO-1alpha, OrbitalEnergy=-5.506, Occupation=1, Symmetry=a
CubeName=CoSpir_MO_alpha_170, OrbitalName=HOMOalpha, OrbitalEnergy=-4.660, Occupation=1, Symmetry=a
CubeName=CoSpir_MO_alpha_171, OrbitalName=LUMOalpha, OrbitalEnergy=-2.760, Occupation=0, Symmetry=b
CubeName=CoSpir_MO_alpha_172, OrbitalName=LUMO+1alpha, OrbitalEnergy=-2.759, Occupation=0, Symmetry=b
CubeName=CoSpir_MO_alpha_173, OrbitalName=LUMO+2alpha, OrbitalEnergy=-1.971, Occupation=0, Symmetry=a
CubeName=CoSpir_MO_alpha_174, OrbitalName=LUMO+3alpha, OrbitalEnergy=-0.694, Occupation=0, Symmetry=a
CubeName=CoSpir_MO_beta_167, OrbitalName=HOMO-2beta, OrbitalEnergy=-5.472, Occupation=1, Symmetry=b
CubeName=CoSpir_MO_beta_168, OrbitalName=HOMO-1beta, OrbitalEnergy=-5.471, Occupation=1, Symmetry=b
CubeName=CoSpir_MO_beta_169, OrbitalName=HOMObeta, OrbitalEnergy=-4.664, Occupation=1, Symmetry=a
CubeName=CoSpir_MO_beta_170, OrbitalName=LUMObeta, OrbitalEnergy=-2.745, Occupation=0, Symmetry=b
CubeName=CoSpir_MO_beta_171, OrbitalName=LUMO+1beta, OrbitalEnergy=-2.745, Occupation=0, Symmetry=b
CubeName=CoSpir_MO_beta_172, OrbitalName=LUMO+2beta, OrbitalEnergy=-1.977, Occupation=0, Symmetry=a
CubeName=CoSpir_MO_beta_173, OrbitalName=LUMO+3beta, OrbitalEnergy=-1.549, Occupation=0, Symmetry=a
moleculeID=309
ShortName=CoOEP, FullName=Co-Octaethylporphyrin, Formula=CoC36H44N4, Orientation=xy, Charge=0, MagneticMoment=1, IP=4.74, EA=1.74, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=14, PathToCubefiles=B3LYP/CoOEP/charge0mult2/
CubeName=CoOEP_MO_alpha_156, OrbitalName=HOMO-2alpha, OrbitalEnergy=-5.423, Occupation=1, Symmetry=a
CubeName=CoOEP_MO_alpha_157, OrbitalName=HOMO-1alpha, OrbitalEnergy=-4.963, Occupation=1, Symmetry=a
CubeName=CoOEP_MO_alpha_158, OrbitalName=HOMOalpha, OrbitalEnergy=-4.740, Occupation=1, Symmetry=a
CubeName=CoOEP_MO_alpha_159, OrbitalName=LUMOalpha, OrbitalEnergy=-1.743, Occupation=0, Symmetry=a
CubeName=CoOEP_MO_alpha_160, OrbitalName=LUMO+1alpha, OrbitalEnergy=-1.722, Occupation=0, Symmetry=a
CubeName=CoOEP_MO_alpha_161, OrbitalName=LUMO+2alpha, OrbitalEnergy=-0.312, Occupation=0, Symmetry=a
CubeName=CoOEP_MO_alpha_162, OrbitalName=LUMO+3alpha, OrbitalEnergy=-0.204, Occupation=0, Symmetry=a
CubeName=CoOEP_MO_beta_155, OrbitalName=HOMO-2beta, OrbitalEnergy=-5.114, Occupation=1, Symmetry=a
CubeName=CoOEP_MO_beta_156, OrbitalName=HOMO-1beta, OrbitalEnergy=-4.955, Occupation=1, Symmetry=a
CubeName=CoOEP_MO_beta_157, OrbitalName=HOMObeta, OrbitalEnergy=-4.751, Occupation=1, Symmetry=a
CubeName=CoOEP_MO_beta_158, OrbitalName=LUMObeta, OrbitalEnergy=-1.733, Occupation=0, Symmetry=a
CubeName=CoOEP_MO_beta_159, OrbitalName=LUMO+1beta, OrbitalEnergy=-1.715, Occupation=0, Symmetry=a
CubeName=CoOEP_MO_beta_160, OrbitalName=LUMO+2beta, OrbitalEnergy=-0.963, Occupation=0, Symmetry=a
CubeName=CoOEP_MO_beta_161, OrbitalName=LUMO+3beta, OrbitalEnergy=-0.209, Occupation=0, Symmetry=a
moleculeID=310
ShortName=1P, FullName=benzene, Formula=C6H6, Orientation=xy, Charge=0, MagneticMoment=0, IP=6.20, EA=1.00, BasisSet=Def2-SVP, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/1P/Def2-SVP/charge0mult1/
CubeName=1P_MO_10, OrbitalName=HOMO-11, OrbitalEnergy=-14.588, Occupation=2, Symmetry=e2g
CubeName=1P_MO_11, OrbitalName=HOMO-10, OrbitalEnergy=-14.588, Occupation=2, Symmetry=e2g
CubeName=1P_MO_12, OrbitalName=HOMO-9, OrbitalEnergy=-12.741, Occupation=2, Symmetry=a1g
CubeName=1P_MO_13, OrbitalName=HOMO-8, OrbitalEnergy=-11.001, Occupation=2, Symmetry=b1u
CubeName=1P_MO_14, OrbitalName=HOMO-7, OrbitalEnergy=-10.781, Occupation=2, Symmetry=b2u
CubeName=1P_MO_15, OrbitalName=HOMO-6, OrbitalEnergy=-10.110, Occupation=2, Symmetry=e1u
CubeName=1P_MO_16, OrbitalName=HOMO-5, OrbitalEnergy=-10.110, Occupation=2, Symmetry=e1u
CubeName=1P_MO_17, OrbitalName=HOMO-4, OrbitalEnergy=-8.929, Occupation=2, Symmetry=a2u
CubeName=1P_MO_18, OrbitalName=HOMO-3, OrbitalEnergy=-8.129, Occupation=2, Symmetry=e2g
CubeName=1P_MO_19, OrbitalName=HOMO-2, OrbitalEnergy=-8.129, Occupation=2, Symmetry=e2g
CubeName=1P_MO_20, OrbitalName=HOMO-1, OrbitalEnergy=-6.203, Occupation=2, Symmetry=e1g
CubeName=1P_MO_21, OrbitalName=HOMO, OrbitalEnergy=-6.203, Occupation=2, Symmetry=e1g
CubeName=1P_MO_22, OrbitalName=LUMO, OrbitalEnergy=-0.996, Occupation=0, Symmetry=e2u
CubeName=1P_MO_23, OrbitalName=LUMO+1, OrbitalEnergy=-0.996, Occupation=0, Symmetry=e2u
CubeName=1P_MO_24, OrbitalName=LUMO+2, OrbitalEnergy=1.034, Occupation=0, Symmetry=a1g
CubeName=1P_MO_25, OrbitalName=LUMO+3, OrbitalEnergy=2.176, Occupation=0, Symmetry=e1u
moleculeID=311
ShortName=CoTBP, FullName=Co-tetra-BP, Formula=CoC36H20N4, Orientation=xy, Charge=0, MagneticMoment=1, IP=4.92, EA=2.40, BasisSet=Def2-TZVPD, XC-functional=B3LYP
NumberOfOrbitals=18, PathToCubefiles=B3LYP/CoTBP/Def2-TZVPD/charge0mult2/
CubeName=CoTBP_MO_alpha_143, OrbitalName=HOMO-3alpha, OrbitalEnergy=-6.505, Occupation=1, Symmetry=e+
CubeName=CoTBP_MO_alpha_144, OrbitalName=HOMO-2alpha, OrbitalEnergy=-6.505, Occupation=1, Symmetry=e+
CubeName=CoTBP_MO_alpha_145, OrbitalName=HOMO-1alpha, OrbitalEnergy=-5.732, Occupation=1, Symmetry=b
CubeName=CoTBP_MO_alpha_146, OrbitalName=HOMOalpha, OrbitalEnergy=-4.922, Occupation=1, Symmetry=b
CubeName=CoTBP_MO_alpha_147, OrbitalName=LUMOalpha, OrbitalEnergy=-2.397, Occupation=0, Symmetry=e+
CubeName=CoTBP_MO_alpha_148, OrbitalName=LUMO+1alpha, OrbitalEnergy=-2.397, Occupation=0, Symmetry=e+
CubeName=CoTBP_MO_alpha_149, OrbitalName=LUMO+2alpha, OrbitalEnergy=-1.735, Occupation=0, Symmetry=b
CubeName=CoTBP_MO_alpha_150, OrbitalName=LUMO+3alpha, OrbitalEnergy=-1.072, Occupation=0, Symmetry=a
CubeName=CoTBP_MO_alpha_151, OrbitalName=LUMO+4alpha, OrbitalEnergy=-0.998, Occupation=0, Symmetry=b
CubeName=CoTBP_MO_beta_142, OrbitalName=HOMO-3beta, OrbitalEnergy=-6.325, Occupation=1, Symmetry=e+
CubeName=CoTBP_MO_beta_143, OrbitalName=HOMO-2beta, OrbitalEnergy=-6.325, Occupation=1, Symmetry=e+
CubeName=CoTBP_MO_beta_144, OrbitalName=HOMO-1beta, OrbitalEnergy=-5.729, Occupation=1, Symmetry=b
CubeName=CoTBP_MO_beta_145, OrbitalName=HOMObeta, OrbitalEnergy=-4.928, Occupation=1, Symmetry=b
CubeName=CoTBP_MO_beta_146, OrbitalName=LUMObeta, OrbitalEnergy=-2.389, Occupation=0, Symmetry=e+
CubeName=CoTBP_MO_beta_147, OrbitalName=LUMO+1beta, OrbitalEnergy=-2.389, Occupation=0, Symmetry=e+
CubeName=CoTBP_MO_beta_148, OrbitalName=LUMO+2beta, OrbitalEnergy=-2.006, Occupation=0, Symmetry=a
CubeName=CoTBP_MO_beta_149, OrbitalName=LUMO+3beta, OrbitalEnergy=-1.078, Occupation=0, Symmetry=a
CubeName=CoTBP_MO_beta_150, OrbitalName=LUMO+4beta, OrbitalEnergy=-0.986, Occupation=0, Symmetry=b
moleculeID=312
ShortName=2P_1.38, FullName=2P_1.38, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.73, EA=1.05, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=10, PathToCubefiles=B3LYP/2P_1.38/charge0mult1/
CubeName=2P_1.38_MO_36, OrbitalName=HOMO-5, OrbitalEnergy=-9.357, Occupation=2, Symmetry=ag
CubeName=2P_1.38_MO_37, OrbitalName=HOMO-4, OrbitalEnergy=-8.730, Occupation=2, Symmetry=b1g
CubeName=2P_1.38_MO_38, OrbitalName=HOMO-3, OrbitalEnergy=-7.779, Occupation=2, Symmetry=b1u
CubeName=2P_1.38_MO_39, OrbitalName=HOMO-2, OrbitalEnergy=-6.849, Occupation=2, Symmetry=b2g
CubeName=2P_1.38_MO_40, OrbitalName=HOMO-1, OrbitalEnergy=-6.662, Occupation=2, Symmetry=au
CubeName=2P_1.38_MO_41, OrbitalName=HOMO, OrbitalEnergy=-5.733, Occupation=2, Symmetry=b3g
CubeName=2P_1.38_MO_42, OrbitalName=LUMO, OrbitalEnergy=-1.051, Occupation=0, Symmetry=b1u
CubeName=2P_1.38_MO_43, OrbitalName=LUMO+1, OrbitalEnergy=-0.233, Occupation=0, Symmetry=b2g
CubeName=2P_1.38_MO_44, OrbitalName=LUMO+2, OrbitalEnergy=0.391, Occupation=0, Symmetry=au
CubeName=2P_1.38_MO_45, OrbitalName=LUMO+3, OrbitalEnergy=1.326, Occupation=0, Symmetry=b3g
moleculeID=313
ShortName=2P_1.40, FullName=2P_1.40, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.77, EA=1.02, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=10, PathToCubefiles=B3LYP/2P_1.40/charge0mult1/
CubeName=2P_1.40_MO_36, OrbitalName=HOMO-5, OrbitalEnergy=-9.330, Occupation=2, Symmetry=ag
CubeName=2P_1.40_MO_37, OrbitalName=HOMO-4, OrbitalEnergy=-8.755, Occupation=2, Symmetry=b1g
CubeName=2P_1.40_MO_38, OrbitalName=HOMO-3, OrbitalEnergy=-7.751, Occupation=2, Symmetry=b1u
CubeName=2P_1.40_MO_39, OrbitalName=HOMO-2, OrbitalEnergy=-6.847, Occupation=2, Symmetry=b2g
CubeName=2P_1.40_MO_40, OrbitalName=HOMO-1, OrbitalEnergy=-6.667, Occupation=2, Symmetry=au
CubeName=2P_1.40_MO_41, OrbitalName=HOMO, OrbitalEnergy=-5.766, Occupation=2, Symmetry=b3g
CubeName=2P_1.40_MO_42, OrbitalName=LUMO, OrbitalEnergy=-1.024, Occupation=0, Symmetry=b1u
CubeName=2P_1.40_MO_43, OrbitalName=LUMO+1, OrbitalEnergy=-0.225, Occupation=0, Symmetry=b2g
CubeName=2P_1.40_MO_44, OrbitalName=LUMO+2, OrbitalEnergy=0.380, Occupation=0, Symmetry=au
CubeName=2P_1.40_MO_45, OrbitalName=LUMO+3, OrbitalEnergy=1.287, Occupation=0, Symmetry=b3g
moleculeID=314
ShortName=2P_1.42, FullName=2P_1.42, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.80, EA=1.00, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=10, PathToCubefiles=B3LYP/2P_1.42/charge0mult1/
CubeName=2P_1.42_MO_36, OrbitalName=HOMO-5, OrbitalEnergy=-9.302, Occupation=2, Symmetry=ag
CubeName=2P_1.42_MO_37, OrbitalName=HOMO-4, OrbitalEnergy=-8.780, Occupation=2, Symmetry=b1g
CubeName=2P_1.42_MO_38, OrbitalName=HOMO-3, OrbitalEnergy=-7.723, Occupation=2, Symmetry=b1u
CubeName=2P_1.42_MO_39, OrbitalName=HOMO-2, OrbitalEnergy=-6.845, Occupation=2, Symmetry=b2g
CubeName=2P_1.42_MO_40, OrbitalName=HOMO-1, OrbitalEnergy=-6.672, Occupation=2, Symmetry=au
CubeName=2P_1.42_MO_41, OrbitalName=HOMO, OrbitalEnergy=-5.798, Occupation=2, Symmetry=b3g
CubeName=2P_1.42_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.997, Occupation=0, Symmetry=b1u
CubeName=2P_1.42_MO_43, OrbitalName=LUMO+1, OrbitalEnergy=-0.217, Occupation=0, Symmetry=b2g
CubeName=2P_1.42_MO_44, OrbitalName=LUMO+2, OrbitalEnergy=0.369, Occupation=0, Symmetry=au
CubeName=2P_1.42_MO_45, OrbitalName=LUMO+3, OrbitalEnergy=1.249, Occupation=0, Symmetry=b3g
moleculeID=315
ShortName=2P_1.44, FullName=2P_1.44, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.83, EA=0.97, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=10, PathToCubefiles=B3LYP/2P_1.44/charge0mult1/
CubeName=2P_1.44_MO_36, OrbitalName=HOMO-5, OrbitalEnergy=-9.273, Occupation=2, Symmetry=ag
CubeName=2P_1.44_MO_37, OrbitalName=HOMO-4, OrbitalEnergy=-8.803, Occupation=2, Symmetry=b1g
CubeName=2P_1.44_MO_38, OrbitalName=HOMO-3, OrbitalEnergy=-7.695, Occupation=2, Symmetry=b1u
CubeName=2P_1.44_MO_39, OrbitalName=HOMO-2, OrbitalEnergy=-6.843, Occupation=2, Symmetry=b2g
CubeName=2P_1.44_MO_40, OrbitalName=HOMO-1, OrbitalEnergy=-6.677, Occupation=2, Symmetry=au
CubeName=2P_1.44_MO_41, OrbitalName=HOMO, OrbitalEnergy=-5.830, Occupation=2, Symmetry=b3g
CubeName=2P_1.44_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.970, Occupation=0, Symmetry=b1u
CubeName=2P_1.44_MO_43, OrbitalName=LUMO+1, OrbitalEnergy=-0.208, Occupation=0, Symmetry=b2g
CubeName=2P_1.44_MO_44, OrbitalName=LUMO+2, OrbitalEnergy=0.359, Occupation=0, Symmetry=au
CubeName=2P_1.44_MO_45, OrbitalName=LUMO+3, OrbitalEnergy=1.212, Occupation=0, Symmetry=b3g
moleculeID=316
ShortName=2P_1.46, FullName=2P_1.46, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.86, EA=0.94, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=10, PathToCubefiles=B3LYP/2P_1.46/charge0mult1/
CubeName=2P_1.46_MO_36, OrbitalName=HOMO-5, OrbitalEnergy=-9.244, Occupation=2, Symmetry=ag
CubeName=2P_1.46_MO_37, OrbitalName=HOMO-4, OrbitalEnergy=-8.825, Occupation=2, Symmetry=b1g
CubeName=2P_1.46_MO_38, OrbitalName=HOMO-3, OrbitalEnergy=-7.668, Occupation=2, Symmetry=b1u
CubeName=2P_1.46_MO_39, OrbitalName=HOMO-2, OrbitalEnergy=-6.842, Occupation=2, Symmetry=b2g
CubeName=2P_1.46_MO_40, OrbitalName=HOMO-1, OrbitalEnergy=-6.682, Occupation=2, Symmetry=au
CubeName=2P_1.46_MO_41, OrbitalName=HOMO, OrbitalEnergy=-5.860, Occupation=2, Symmetry=b3g
CubeName=2P_1.46_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.945, Occupation=0, Symmetry=b1u
CubeName=2P_1.46_MO_43, OrbitalName=LUMO+1, OrbitalEnergy=-0.200, Occupation=0, Symmetry=b2g
CubeName=2P_1.46_MO_44, OrbitalName=LUMO+2, OrbitalEnergy=0.349, Occupation=0, Symmetry=au
CubeName=2P_1.46_MO_45, OrbitalName=LUMO+3, OrbitalEnergy=1.176, Occupation=0, Symmetry=b3g
moleculeID=317
ShortName=2P_1.48, FullName=2P_1.48, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.89, EA=0.92, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=10, PathToCubefiles=B3LYP/2P_1.48/charge0mult1/
CubeName=2P_1.48_MO_36, OrbitalName=HOMO-5, OrbitalEnergy=-9.213, Occupation=2, Symmetry=ag
CubeName=2P_1.48_MO_37, OrbitalName=HOMO-4, OrbitalEnergy=-8.846, Occupation=2, Symmetry=b1g
CubeName=2P_1.48_MO_38, OrbitalName=HOMO-3, OrbitalEnergy=-7.641, Occupation=2, Symmetry=b1u
CubeName=2P_1.48_MO_39, OrbitalName=HOMO-2, OrbitalEnergy=-6.840, Occupation=2, Symmetry=b2g
CubeName=2P_1.48_MO_40, OrbitalName=HOMO-1, OrbitalEnergy=-6.687, Occupation=2, Symmetry=au
CubeName=2P_1.48_MO_41, OrbitalName=HOMO, OrbitalEnergy=-5.890, Occupation=2, Symmetry=b3g
CubeName=2P_1.48_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.920, Occupation=0, Symmetry=b1u
CubeName=2P_1.48_MO_43, OrbitalName=LUMO+1, OrbitalEnergy=-0.193, Occupation=0, Symmetry=b2g
CubeName=2P_1.48_MO_44, OrbitalName=LUMO+2, OrbitalEnergy=0.339, Occupation=0, Symmetry=au
CubeName=2P_1.48_MO_45, OrbitalName=LUMO+3, OrbitalEnergy=1.140, Occupation=0, Symmetry=b3g
moleculeID=318
ShortName=2P_1.50, FullName=2P_1.50, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.92, EA=0.90, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=10, PathToCubefiles=B3LYP/2P_1.50/charge0mult1/
CubeName=2P_1.50_MO_36, OrbitalName=HOMO-5, OrbitalEnergy=-9.181, Occupation=2, Symmetry=ag
CubeName=2P_1.50_MO_37, OrbitalName=HOMO-4, OrbitalEnergy=-8.866, Occupation=2, Symmetry=b1g
CubeName=2P_1.50_MO_38, OrbitalName=HOMO-3, OrbitalEnergy=-7.615, Occupation=2, Symmetry=b1u
CubeName=2P_1.50_MO_39, OrbitalName=HOMO-2, OrbitalEnergy=-6.839, Occupation=2, Symmetry=b2g
CubeName=2P_1.50_MO_40, OrbitalName=HOMO-1, OrbitalEnergy=-6.691, Occupation=2, Symmetry=au
CubeName=2P_1.50_MO_41, OrbitalName=HOMO, OrbitalEnergy=-5.919, Occupation=2, Symmetry=b3g
CubeName=2P_1.50_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.895, Occupation=0, Symmetry=b1u
CubeName=2P_1.50_MO_43, OrbitalName=LUMO+1, OrbitalEnergy=-0.185, Occupation=0, Symmetry=b2g
CubeName=2P_1.50_MO_44, OrbitalName=LUMO+2, OrbitalEnergy=0.329, Occupation=0, Symmetry=au
CubeName=2P_1.50_MO_45, OrbitalName=LUMO+3, OrbitalEnergy=1.106, Occupation=0, Symmetry=b3g
moleculeID=319
ShortName=2P_1.52, FullName=2P_1.52, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.95, EA=0.87, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=10, PathToCubefiles=B3LYP/2P_1.52/charge0mult1/
CubeName=2P_1.52_MO_36, OrbitalName=HOMO-5, OrbitalEnergy=-9.149, Occupation=2, Symmetry=ag
CubeName=2P_1.52_MO_37, OrbitalName=HOMO-4, OrbitalEnergy=-8.886, Occupation=2, Symmetry=b1g
CubeName=2P_1.52_MO_38, OrbitalName=HOMO-3, OrbitalEnergy=-7.589, Occupation=2, Symmetry=b1u
CubeName=2P_1.52_MO_39, OrbitalName=HOMO-2, OrbitalEnergy=-6.837, Occupation=2, Symmetry=b2g
CubeName=2P_1.52_MO_40, OrbitalName=HOMO-1, OrbitalEnergy=-6.696, Occupation=2, Symmetry=au
CubeName=2P_1.52_MO_41, OrbitalName=HOMO, OrbitalEnergy=-5.947, Occupation=2, Symmetry=b3g
CubeName=2P_1.52_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.871, Occupation=0, Symmetry=b1u
CubeName=2P_1.52_MO_43, OrbitalName=LUMO+1, OrbitalEnergy=-0.178, Occupation=0, Symmetry=b2g
CubeName=2P_1.52_MO_44, OrbitalName=LUMO+2, OrbitalEnergy=0.320, Occupation=0, Symmetry=au
CubeName=2P_1.52_MO_45, OrbitalName=LUMO+3, OrbitalEnergy=1.073, Occupation=0, Symmetry=b3g
moleculeID=320
ShortName=2P_1.54, FullName=2P_1.54, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.97, EA=0.85, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=10, PathToCubefiles=B3LYP/2P_1.54/charge0mult1/
CubeName=2P_1.54_MO_36, OrbitalName=HOMO-5, OrbitalEnergy=-9.115, Occupation=2, Symmetry=ag
CubeName=2P_1.54_MO_37, OrbitalName=HOMO-4, OrbitalEnergy=-8.904, Occupation=2, Symmetry=b1g
CubeName=2P_1.54_MO_38, OrbitalName=HOMO-3, OrbitalEnergy=-7.563, Occupation=2, Symmetry=b1u
CubeName=2P_1.54_MO_39, OrbitalName=HOMO-2, OrbitalEnergy=-6.836, Occupation=2, Symmetry=b2g
CubeName=2P_1.54_MO_40, OrbitalName=HOMO-1, OrbitalEnergy=-6.700, Occupation=2, Symmetry=au
CubeName=2P_1.54_MO_41, OrbitalName=HOMO, OrbitalEnergy=-5.975, Occupation=2, Symmetry=b3g
CubeName=2P_1.54_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.848, Occupation=0, Symmetry=b1u
CubeName=2P_1.54_MO_43, OrbitalName=LUMO+1, OrbitalEnergy=-0.171, Occupation=0, Symmetry=b2g
CubeName=2P_1.54_MO_44, OrbitalName=LUMO+2, OrbitalEnergy=0.311, Occupation=0, Symmetry=au
CubeName=2P_1.54_MO_45, OrbitalName=LUMO+3, OrbitalEnergy=1.040, Occupation=0, Symmetry=b3g
moleculeID=321
ShortName=2P_1.56, FullName=2P_1.56, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.00, EA=0.83, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=10, PathToCubefiles=B3LYP/2P_1.56/charge0mult1/
CubeName=2P_1.56_MO_36, OrbitalName=HOMO-5, OrbitalEnergy=-9.080, Occupation=2, Symmetry=ag
CubeName=2P_1.56_MO_37, OrbitalName=HOMO-4, OrbitalEnergy=-8.922, Occupation=2, Symmetry=b1g
CubeName=2P_1.56_MO_38, OrbitalName=HOMO-3, OrbitalEnergy=-7.539, Occupation=2, Symmetry=b1u
CubeName=2P_1.56_MO_39, OrbitalName=HOMO-2, OrbitalEnergy=-6.835, Occupation=2, Symmetry=b2g
CubeName=2P_1.56_MO_40, OrbitalName=HOMO-1, OrbitalEnergy=-6.704, Occupation=2, Symmetry=au
CubeName=2P_1.56_MO_41, OrbitalName=HOMO, OrbitalEnergy=-6.001, Occupation=2, Symmetry=b3g
CubeName=2P_1.56_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.825, Occupation=0, Symmetry=b1u
CubeName=2P_1.56_MO_43, OrbitalName=LUMO+1, OrbitalEnergy=-0.164, Occupation=0, Symmetry=b2g
CubeName=2P_1.56_MO_44, OrbitalName=LUMO+2, OrbitalEnergy=0.302, Occupation=0, Symmetry=au
CubeName=2P_1.56_MO_45, OrbitalName=LUMO+3, OrbitalEnergy=1.009, Occupation=0, Symmetry=b3g
moleculeID=322
ShortName=2P_1.58, FullName=2P_1.58, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.03, EA=0.80, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=10, PathToCubefiles=B3LYP/2P_1.58/charge0mult1/
CubeName=2P_1.58_MO_36, OrbitalName=HOMO-5, OrbitalEnergy=-9.045, Occupation=2, Symmetry=ag
CubeName=2P_1.58_MO_37, OrbitalName=HOMO-4, OrbitalEnergy=-8.939, Occupation=2, Symmetry=b1g
CubeName=2P_1.58_MO_38, OrbitalName=HOMO-3, OrbitalEnergy=-7.514, Occupation=2, Symmetry=b1u
CubeName=2P_1.58_MO_39, OrbitalName=HOMO-2, OrbitalEnergy=-6.834, Occupation=2, Symmetry=b2g
CubeName=2P_1.58_MO_40, OrbitalName=HOMO-1, OrbitalEnergy=-6.708, Occupation=2, Symmetry=au
CubeName=2P_1.58_MO_41, OrbitalName=HOMO, OrbitalEnergy=-6.027, Occupation=2, Symmetry=b3g
CubeName=2P_1.58_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.803, Occupation=0, Symmetry=b1u
CubeName=2P_1.58_MO_43, OrbitalName=LUMO+1, OrbitalEnergy=-0.157, Occupation=0, Symmetry=b2g
CubeName=2P_1.58_MO_44, OrbitalName=LUMO+2, OrbitalEnergy=0.293, Occupation=0, Symmetry=au
CubeName=2P_1.58_MO_45, OrbitalName=LUMO+3, OrbitalEnergy=0.978, Occupation=0, Symmetry=b3g
moleculeID=323
ShortName=2P_1.60, FullName=2P_1.60, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.05, EA=0.78, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=10, PathToCubefiles=B3LYP/2P_1.60/charge0mult1/
CubeName=2P_1.60_MO_36, OrbitalName=HOMO-5, OrbitalEnergy=-9.008, Occupation=2, Symmetry=ag
CubeName=2P_1.60_MO_37, OrbitalName=HOMO-4, OrbitalEnergy=-8.955, Occupation=2, Symmetry=b1g
CubeName=2P_1.60_MO_38, OrbitalName=HOMO-3, OrbitalEnergy=-7.490, Occupation=2, Symmetry=b1u
CubeName=2P_1.60_MO_39, OrbitalName=HOMO-2, OrbitalEnergy=-6.833, Occupation=2, Symmetry=b2g
CubeName=2P_1.60_MO_40, OrbitalName=HOMO-1, OrbitalEnergy=-6.712, Occupation=2, Symmetry=au
CubeName=2P_1.60_MO_41, OrbitalName=HOMO, OrbitalEnergy=-6.052, Occupation=2, Symmetry=b3g
CubeName=2P_1.60_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.782, Occupation=0, Symmetry=b1u
CubeName=2P_1.60_MO_43, OrbitalName=LUMO+1, OrbitalEnergy=-0.150, Occupation=0, Symmetry=b2g
CubeName=2P_1.60_MO_44, OrbitalName=LUMO+2, OrbitalEnergy=0.285, Occupation=0, Symmetry=au
CubeName=2P_1.60_MO_45, OrbitalName=LUMO+3, OrbitalEnergy=0.948, Occupation=0, Symmetry=b3g
moleculeID=324
ShortName=kek_super, FullName=kekulene_superaromatic, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.62, EA=2.46, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=10, PathToCubefiles=PBE/kek_super/charge0mult1/
CubeName=kek_super_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-5.745, Occupation=2, Symmetry=b1g
CubeName=kek_super_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.304, Occupation=2, Symmetry=a2u
CubeName=kek_super_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-4.776, Occupation=2, Symmetry=e2u
CubeName=kek_super_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-4.776, Occupation=2, Symmetry=e2u
CubeName=kek_super_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-4.623, Occupation=2, Symmetry=e1g
CubeName=kek_super_MO_156, OrbitalName=HOMO, OrbitalEnergy=-4.623, Occupation=2, Symmetry=e1g
CubeName=kek_super_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.460, Occupation=0, Symmetry=e2u
CubeName=kek_super_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.460, Occupation=0, Symmetry=e2u
CubeName=kek_super_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-2.382, Occupation=0, Symmetry=e1g
CubeName=kek_super_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-2.382, Occupation=0, Symmetry=e1g
moleculeID=325
ShortName=kek_clar, FullName=kekulene_clar, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.83, EA=2.22, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=10, PathToCubefiles=PBE/kek_clar/charge0mult1/
CubeName=kek_clar_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-5.716, Occupation=2, Symmetry=b1g
CubeName=kek_clar_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.458, Occupation=2, Symmetry=a2u
CubeName=kek_clar_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-4.937, Occupation=2, Symmetry=e2u
CubeName=kek_clar_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-4.937, Occupation=2, Symmetry=e2u
CubeName=kek_clar_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-4.830, Occupation=2, Symmetry=e1g
CubeName=kek_clar_MO_156, OrbitalName=HOMO, OrbitalEnergy=-4.830, Occupation=2, Symmetry=e1g
CubeName=kek_clar_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.223, Occupation=0, Symmetry=e2u
CubeName=kek_clar_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.223, Occupation=0, Symmetry=e2u
CubeName=kek_clar_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-2.213, Occupation=0, Symmetry=e1g
CubeName=kek_clar_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-2.213, Occupation=0, Symmetry=e1g
moleculeID=326
ShortName=2P_twist00, FullName=2P_twist00, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.91, EA=0.90, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/2P_twist00/charge0mult1/
CubeName=2P_twist00_MO_41, OrbitalName=HOMO, OrbitalEnergy=-5.912, Occupation=2, Symmetry=b3g
CubeName=2P_twist00_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.901, Occupation=0, Symmetry=b1u
moleculeID=327
ShortName=2P_twist10, FullName=2P_twist10, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.92, EA=0.89, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/2P_twist10/charge0mult1/
CubeName=2P_twist10_MO_41, OrbitalName=HOMO, OrbitalEnergy=-5.924, Occupation=2, Symmetry=b3
CubeName=2P_twist10_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.887, Occupation=0, Symmetry=b1
moleculeID=328
ShortName=2P_twist20, FullName=2P_twist20, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.96, EA=0.84, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/2P_twist20/charge0mult1/
CubeName=2P_twist20_MO_41, OrbitalName=HOMO, OrbitalEnergy=-5.958, Occupation=2, Symmetry=b3
CubeName=2P_twist20_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.844, Occupation=0, Symmetry=b1
moleculeID=329
ShortName=2P_twist30, FullName=2P_twist30, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.01, EA=0.77, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/2P_twist30/charge0mult1/
CubeName=2P_twist30_MO_41, OrbitalName=HOMO, OrbitalEnergy=-6.011, Occupation=2, Symmetry=b3
CubeName=2P_twist30_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.775, Occupation=0, Symmetry=b1
moleculeID=330
ShortName=2P_twist40, FullName=2P_twist40, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.08, EA=0.68, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/2P_twist40/charge0mult1/
CubeName=2P_twist40_MO_41, OrbitalName=HOMO, OrbitalEnergy=-6.081, Occupation=2, Symmetry=b3
CubeName=2P_twist40_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.684, Occupation=0, Symmetry=b1
moleculeID=331
ShortName=2P_twist50, FullName=2P_twist50, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.17, EA=0.58, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/2P_twist50/charge0mult1/
CubeName=2P_twist50_MO_41, OrbitalName=HOMO, OrbitalEnergy=-6.166, Occupation=2, Symmetry=b3
CubeName=2P_twist50_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.576, Occupation=0, Symmetry=b1
moleculeID=332
ShortName=2P_twist60, FullName=2P_twist60, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.26, EA=0.46, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/2P_twist60/charge0mult1/
CubeName=2P_twist60_MO_41, OrbitalName=HOMO, OrbitalEnergy=-6.265, Occupation=2, Symmetry=b3
CubeName=2P_twist60_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.455, Occupation=0, Symmetry=b1
moleculeID=333
ShortName=2P_twist70, FullName=2P_twist70, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.38, EA=0.32, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/2P_twist70/charge0mult1/
CubeName=2P_twist70_MO_41, OrbitalName=HOMO, OrbitalEnergy=-6.377, Occupation=2, Symmetry=b3
CubeName=2P_twist70_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.322, Occupation=0, Symmetry=b1
moleculeID=334
ShortName=2P_twist80, FullName=2P_twist80, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.50, EA=0.18, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/2P_twist80/charge0mult1/
CubeName=2P_twist80_MO_41, OrbitalName=HOMO, OrbitalEnergy=-6.503, Occupation=2, Symmetry=b3
CubeName=2P_twist80_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.177, Occupation=0, Symmetry=b1
moleculeID=335
ShortName=2P_twist90, FullName=2P_twist90, Formula=C12H10, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.64, EA=0.13, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/2P_twist90/charge0mult1/
CubeName=2P_twist90_MO_41, OrbitalName=HOMO, OrbitalEnergy=-6.641, Occupation=2, Symmetry=e
CubeName=2P_twist90_MO_42, OrbitalName=LUMO, OrbitalEnergy=-0.129, Occupation=0, Symmetry=b1
moleculeID=336
ShortName=2P_twist00, FullName=2P_twist00, Formula=C12H10, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-2.50, EA=-4.10, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/2P_twist00/charge-1mult2/
CubeName=2P_twist00_MO_alpha_42, OrbitalName=HOMOalpha, OrbitalEnergy=2.495, Occupation=1, Symmetry=b1u
CubeName=2P_twist00_MO_alpha_43, OrbitalName=LUMOalpha, OrbitalEnergy=4.324, Occupation=0, Symmetry=b2g
CubeName=2P_twist00_MO_beta_41, OrbitalName=HOMObeta, OrbitalEnergy=-0.950, Occupation=1, Symmetry=b3g
CubeName=2P_twist00_MO_beta_42, OrbitalName=LUMObeta, OrbitalEnergy=4.102, Occupation=0, Symmetry=b1u
moleculeID=337
ShortName=2P_twist10, FullName=2P_twist10, Formula=C12H10, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-2.51, EA=-4.11, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/2P_twist10/charge-1mult2/
CubeName=2P_twist10_MO_alpha_42, OrbitalName=HOMOalpha, OrbitalEnergy=2.509, Occupation=1, Symmetry=b1
CubeName=2P_twist10_MO_alpha_43, OrbitalName=LUMOalpha, OrbitalEnergy=4.333, Occupation=0, Symmetry=b2
CubeName=2P_twist10_MO_beta_41, OrbitalName=HOMObeta, OrbitalEnergy=-0.963, Occupation=1, Symmetry=b3
CubeName=2P_twist10_MO_beta_42, OrbitalName=LUMObeta, OrbitalEnergy=4.115, Occupation=0, Symmetry=b1
moleculeID=338
ShortName=2P_twist20, FullName=2P_twist20, Formula=C12H10, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-2.55, EA=-4.15, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/2P_twist20/charge-1mult2/
CubeName=2P_twist20_MO_alpha_42, OrbitalName=HOMOalpha, OrbitalEnergy=2.550, Occupation=1, Symmetry=b1
CubeName=2P_twist20_MO_alpha_43, OrbitalName=LUMOalpha, OrbitalEnergy=4.367, Occupation=0, Symmetry=b2
CubeName=2P_twist20_MO_beta_41, OrbitalName=HOMObeta, OrbitalEnergy=-1.000, Occupation=1, Symmetry=b3
CubeName=2P_twist20_MO_beta_42, OrbitalName=LUMObeta, OrbitalEnergy=4.153, Occupation=0, Symmetry=b1
moleculeID=339
ShortName=2P_twist30, FullName=2P_twist30, Formula=C12H10, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-2.62, EA=-4.22, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/2P_twist30/charge-1mult2/
CubeName=2P_twist30_MO_alpha_42, OrbitalName=HOMOalpha, OrbitalEnergy=2.617, Occupation=1, Symmetry=b1
CubeName=2P_twist30_MO_alpha_43, OrbitalName=LUMOalpha, OrbitalEnergy=4.429, Occupation=0, Symmetry=b2
CubeName=2P_twist30_MO_beta_41, OrbitalName=HOMObeta, OrbitalEnergy=-1.058, Occupation=1, Symmetry=b3
CubeName=2P_twist30_MO_beta_42, OrbitalName=LUMObeta, OrbitalEnergy=4.217, Occupation=0, Symmetry=b1
moleculeID=340
ShortName=2P_twist40, FullName=2P_twist40, Formula=C12H10, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-2.71, EA=-4.30, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/2P_twist40/charge-1mult2/
CubeName=2P_twist40_MO_alpha_42, OrbitalName=HOMOalpha, OrbitalEnergy=2.706, Occupation=1, Symmetry=b1
CubeName=2P_twist40_MO_alpha_43, OrbitalName=LUMOalpha, OrbitalEnergy=4.514, Occupation=0, Symmetry=b2
CubeName=2P_twist40_MO_beta_41, OrbitalName=HOMObeta, OrbitalEnergy=-1.131, Occupation=1, Symmetry=b3
CubeName=2P_twist40_MO_beta_42, OrbitalName=LUMObeta, OrbitalEnergy=4.302, Occupation=0, Symmetry=b1
moleculeID=341
ShortName=2P_twist50, FullName=2P_twist50, Formula=C12H10, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-2.81, EA=-4.40, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/2P_twist50/charge-1mult2/
CubeName=2P_twist50_MO_alpha_42, OrbitalName=HOMOalpha, OrbitalEnergy=2.813, Occupation=1, Symmetry=b1
CubeName=2P_twist50_MO_alpha_43, OrbitalName=LUMOalpha, OrbitalEnergy=4.513, Occupation=0, Symmetry=a1
CubeName=2P_twist50_MO_beta_41, OrbitalName=HOMObeta, OrbitalEnergy=-1.218, Occupation=1, Symmetry=b3
CubeName=2P_twist50_MO_beta_42, OrbitalName=LUMObeta, OrbitalEnergy=4.404, Occupation=0, Symmetry=b1
moleculeID=342
ShortName=2P_twist60, FullName=2P_twist60, Formula=C12H10, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-2.93, EA=-4.45, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/2P_twist60/charge-1mult2/
CubeName=2P_twist60_MO_alpha_42, OrbitalName=HOMOalpha, OrbitalEnergy=2.932, Occupation=1, Symmetry=b1
CubeName=2P_twist60_MO_alpha_43, OrbitalName=LUMOalpha, OrbitalEnergy=4.450, Occupation=0, Symmetry=a1
CubeName=2P_twist60_MO_beta_41, OrbitalName=HOMObeta, OrbitalEnergy=-1.317, Occupation=1, Symmetry=b3
CubeName=2P_twist60_MO_beta_42, OrbitalName=LUMObeta, OrbitalEnergy=4.516, Occupation=0, Symmetry=a1
moleculeID=343
ShortName=2P_twist70, FullName=2P_twist70, Formula=C12H10, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-3.07, EA=-4.40, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/2P_twist70/charge-1mult2/
CubeName=2P_twist70_MO_alpha_42, OrbitalName=HOMOalpha, OrbitalEnergy=3.066, Occupation=1, Symmetry=b1
CubeName=2P_twist70_MO_alpha_43, OrbitalName=LUMOalpha, OrbitalEnergy=4.405, Occupation=0, Symmetry=a1
CubeName=2P_twist70_MO_beta_41, OrbitalName=HOMObeta, OrbitalEnergy=-1.430, Occupation=1, Symmetry=b3
CubeName=2P_twist70_MO_beta_42, OrbitalName=LUMObeta, OrbitalEnergy=4.467, Occupation=0, Symmetry=a1
moleculeID=344
ShortName=2P_twist80, FullName=2P_twist80, Formula=C12H10, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-3.22, EA=-4.32, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/2P_twist80/charge-1mult2/
CubeName=2P_twist80_MO_alpha_42, OrbitalName=HOMOalpha, OrbitalEnergy=3.220, Occupation=1, Symmetry=a1
CubeName=2P_twist80_MO_alpha_43, OrbitalName=LUMOalpha, OrbitalEnergy=4.321, Occupation=0, Symmetry=b2
CubeName=2P_twist80_MO_beta_41, OrbitalName=HOMObeta, OrbitalEnergy=-1.819, Occupation=1, Symmetry=b2
CubeName=2P_twist80_MO_beta_42, OrbitalName=LUMObeta, OrbitalEnergy=4.383, Occupation=0, Symmetry=b1
moleculeID=345
ShortName=2P_twist90, FullName=2P_twist90, Formula=C12H10, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-3.21, EA=-4.34, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/2P_twist90/charge-1mult2/
CubeName=2P_twist90_MO_alpha_42, OrbitalName=HOMOalpha, OrbitalEnergy=3.211, Occupation=1, Symmetry=b1
CubeName=2P_twist90_MO_alpha_43, OrbitalName=LUMOalpha, OrbitalEnergy=4.336, Occupation=0, Symmetry=a2
CubeName=2P_twist90_MO_beta_41, OrbitalName=HOMObeta, OrbitalEnergy=-1.815, Occupation=1, Symmetry=a2
CubeName=2P_twist90_MO_beta_42, OrbitalName=LUMObeta, OrbitalEnergy=4.537, Occupation=0, Symmetry=e
moleculeID=346
ShortName=6P_twist00, FullName=6P_twist00, Formula=C36H26, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.26, EA=1.74, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/6P_twist00/charge0mult1/
CubeName=6P_twist00_MO_121, OrbitalName=HOMO, OrbitalEnergy=-5.265, Occupation=2, Symmetry=b3g
CubeName=6P_twist00_MO_122, OrbitalName=LUMO, OrbitalEnergy=-1.738, Occupation=0, Symmetry=b1u
moleculeID=347
ShortName=6P_twist10, FullName=6P_twist10, Formula=C36H26, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.29, EA=1.71, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/6P_twist10/charge0mult1/
CubeName=6P_twist10_MO_121, OrbitalName=HOMO, OrbitalEnergy=-5.290, Occupation=2, Symmetry=b3
CubeName=6P_twist10_MO_122, OrbitalName=LUMO, OrbitalEnergy=-1.715, Occupation=0, Symmetry=b1
moleculeID=348
ShortName=6P_twist20, FullName=6P_twist20, Formula=C36H26, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.36, EA=1.64, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/6P_twist20/charge0mult1/
CubeName=6P_twist20_MO_121, OrbitalName=HOMO, OrbitalEnergy=-5.360, Occupation=2, Symmetry=b3
CubeName=6P_twist20_MO_122, OrbitalName=LUMO, OrbitalEnergy=-1.643, Occupation=0, Symmetry=b1
moleculeID=349
ShortName=6P_twist30, FullName=6P_twist30, Formula=C36H26, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.47, EA=1.52, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/6P_twist30/charge0mult1/
CubeName=6P_twist30_MO_121, OrbitalName=HOMO, OrbitalEnergy=-5.468, Occupation=2, Symmetry=b3
CubeName=6P_twist30_MO_122, OrbitalName=LUMO, OrbitalEnergy=-1.524, Occupation=0, Symmetry=b1
moleculeID=350
ShortName=6P_twist40, FullName=6P_twist40, Formula=C36H26, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.61, EA=1.36, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/6P_twist40/charge0mult1/
CubeName=6P_twist40_MO_121, OrbitalName=HOMO, OrbitalEnergy=-5.608, Occupation=2, Symmetry=b3
CubeName=6P_twist40_MO_122, OrbitalName=LUMO, OrbitalEnergy=-1.361, Occupation=0, Symmetry=b1
moleculeID=351
ShortName=6P_twist50, FullName=6P_twist50, Formula=C36H26, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.77, EA=1.16, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/6P_twist50/charge0mult1/
CubeName=6P_twist50_MO_121, OrbitalName=HOMO, OrbitalEnergy=-5.772, Occupation=2, Symmetry=b3
CubeName=6P_twist50_MO_122, OrbitalName=LUMO, OrbitalEnergy=-1.160, Occupation=0, Symmetry=b1
moleculeID=352
ShortName=6P_twist60, FullName=6P_twist60, Formula=C36H26, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.96, EA=0.93, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/6P_twist60/charge0mult1/
CubeName=6P_twist60_MO_121, OrbitalName=HOMO, OrbitalEnergy=-5.958, Occupation=2, Symmetry=b3
CubeName=6P_twist60_MO_122, OrbitalName=LUMO, OrbitalEnergy=-0.927, Occupation=0, Symmetry=b1
moleculeID=353
ShortName=6P_twist70, FullName=6P_twist70, Formula=C36H26, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.16, EA=0.67, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/6P_twist70/charge0mult1/
CubeName=6P_twist70_MO_121, OrbitalName=HOMO, OrbitalEnergy=-6.164, Occupation=2, Symmetry=b3
CubeName=6P_twist70_MO_122, OrbitalName=LUMO, OrbitalEnergy=-0.668, Occupation=0, Symmetry=b1
moleculeID=354
ShortName=6P_twist80, FullName=6P_twist80, Formula=C36H26, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.39, EA=0.39, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/6P_twist80/charge0mult1/
CubeName=6P_twist80_MO_121, OrbitalName=HOMO, OrbitalEnergy=-6.388, Occupation=2, Symmetry=b3
CubeName=6P_twist80_MO_122, OrbitalName=LUMO, OrbitalEnergy=-0.394, Occupation=0, Symmetry=b1
moleculeID=355
ShortName=6P_twist90, FullName=6P_twist90, Formula=C36H26, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.56, EA=0.33, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=2, PathToCubefiles=B3LYP/6P_twist90/charge0mult1/
CubeName=6P_twist90_MO_121, OrbitalName=HOMO, OrbitalEnergy=-6.564, Occupation=2, Symmetry=e
CubeName=6P_twist90_MO_122, OrbitalName=LUMO, OrbitalEnergy=-0.331, Occupation=0, Symmetry=b1
moleculeID=356
ShortName=6P_twist00, FullName=6P_twist00, Formula=C36H26, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-0.29, EA=-1.11, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/6P_twist00/charge-1mult2/
CubeName=6P_twist00_MO_alpha_122, OrbitalName=HOMOalpha, OrbitalEnergy=0.294, Occupation=1, Symmetry=b1u
CubeName=6P_twist00_MO_alpha_123, OrbitalName=LUMOalpha, OrbitalEnergy=1.126, Occupation=0, Symmetry=b3g
CubeName=6P_twist00_MO_beta_121, OrbitalName=HOMObeta, OrbitalEnergy=-2.368, Occupation=1, Symmetry=b3g
CubeName=6P_twist00_MO_beta_122, OrbitalName=LUMObeta, OrbitalEnergy=1.108, Occupation=0, Symmetry=b1u
moleculeID=357
ShortName=6P_twist10, FullName=6P_twist10, Formula=C36H26, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-0.32, EA=-1.13, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/6P_twist10/charge-1mult2/
CubeName=6P_twist10_MO_alpha_122, OrbitalName=HOMOalpha, OrbitalEnergy=0.319, Occupation=1, Symmetry=b1
CubeName=6P_twist10_MO_alpha_123, OrbitalName=LUMOalpha, OrbitalEnergy=1.136, Occupation=0, Symmetry=b3
CubeName=6P_twist10_MO_beta_121, OrbitalName=HOMObeta, OrbitalEnergy=-2.390, Occupation=1, Symmetry=b3
CubeName=6P_twist10_MO_beta_122, OrbitalName=LUMObeta, OrbitalEnergy=1.132, Occupation=0, Symmetry=b1
moleculeID=358
ShortName=6P_twist20, FullName=6P_twist20, Formula=C36H26, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-0.40, EA=-1.17, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/6P_twist20/charge-1mult2/
CubeName=6P_twist20_MO_alpha_122, OrbitalName=HOMOalpha, OrbitalEnergy=0.395, Occupation=1, Symmetry=b1
CubeName=6P_twist20_MO_alpha_123, OrbitalName=LUMOalpha, OrbitalEnergy=1.168, Occupation=0, Symmetry=b3
CubeName=6P_twist20_MO_beta_121, OrbitalName=HOMObeta, OrbitalEnergy=-2.453, Occupation=1, Symmetry=b3
CubeName=6P_twist20_MO_beta_122, OrbitalName=LUMObeta, OrbitalEnergy=1.204, Occupation=0, Symmetry=b1
moleculeID=359
ShortName=6P_twist30, FullName=6P_twist30, Formula=C36H26, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-0.52, EA=-1.22, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/6P_twist30/charge-1mult2/
CubeName=6P_twist30_MO_alpha_122, OrbitalName=HOMOalpha, OrbitalEnergy=0.520, Occupation=1, Symmetry=b1
CubeName=6P_twist30_MO_alpha_123, OrbitalName=LUMOalpha, OrbitalEnergy=1.224, Occupation=0, Symmetry=b3
CubeName=6P_twist30_MO_beta_121, OrbitalName=HOMObeta, OrbitalEnergy=-2.550, Occupation=1, Symmetry=b3
CubeName=6P_twist30_MO_beta_122, OrbitalName=LUMObeta, OrbitalEnergy=1.324, Occupation=0, Symmetry=b1
moleculeID=360
ShortName=6P_twist40, FullName=6P_twist40, Formula=C36H26, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-0.69, EA=-1.30, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/6P_twist40/charge-1mult2/
CubeName=6P_twist40_MO_alpha_122, OrbitalName=HOMOalpha, OrbitalEnergy=0.689, Occupation=1, Symmetry=b1
CubeName=6P_twist40_MO_alpha_123, OrbitalName=LUMOalpha, OrbitalEnergy=1.304, Occupation=0, Symmetry=b3
CubeName=6P_twist40_MO_beta_121, OrbitalName=HOMObeta, OrbitalEnergy=-2.679, Occupation=1, Symmetry=b3
CubeName=6P_twist40_MO_beta_122, OrbitalName=LUMObeta, OrbitalEnergy=1.484, Occupation=0, Symmetry=b1
moleculeID=361
ShortName=6P_twist50, FullName=6P_twist50, Formula=C36H26, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-0.89, EA=-1.41, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/6P_twist50/charge-1mult2/
CubeName=6P_twist50_MO_alpha_122, OrbitalName=HOMOalpha, OrbitalEnergy=0.892, Occupation=1, Symmetry=b1
CubeName=6P_twist50_MO_alpha_123, OrbitalName=LUMOalpha, OrbitalEnergy=1.408, Occupation=0, Symmetry=b3
CubeName=6P_twist50_MO_beta_121, OrbitalName=HOMObeta, OrbitalEnergy=-2.838, Occupation=1, Symmetry=b3
CubeName=6P_twist50_MO_beta_122, OrbitalName=LUMObeta, OrbitalEnergy=1.676, Occupation=0, Symmetry=b1
moleculeID=362
ShortName=6P_twist60, FullName=6P_twist60, Formula=C36H26, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-1.12, EA=-1.53, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/6P_twist60/charge-1mult2/
CubeName=6P_twist60_MO_alpha_122, OrbitalName=HOMOalpha, OrbitalEnergy=1.120, Occupation=1, Symmetry=b1
CubeName=6P_twist60_MO_alpha_123, OrbitalName=LUMOalpha, OrbitalEnergy=1.534, Occupation=0, Symmetry=b3
CubeName=6P_twist60_MO_beta_121, OrbitalName=HOMObeta, OrbitalEnergy=-3.036, Occupation=1, Symmetry=b3
CubeName=6P_twist60_MO_beta_122, OrbitalName=LUMObeta, OrbitalEnergy=1.889, Occupation=0, Symmetry=b1
moleculeID=363
ShortName=6P_twist70, FullName=6P_twist70, Formula=C36H26, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-1.36, EA=-1.68, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/6P_twist70/charge-1mult2/
CubeName=6P_twist70_MO_alpha_122, OrbitalName=HOMOalpha, OrbitalEnergy=1.362, Occupation=1, Symmetry=b1
CubeName=6P_twist70_MO_alpha_123, OrbitalName=LUMOalpha, OrbitalEnergy=1.680, Occupation=0, Symmetry=b3
CubeName=6P_twist70_MO_beta_121, OrbitalName=HOMObeta, OrbitalEnergy=-3.282, Occupation=1, Symmetry=b3
CubeName=6P_twist70_MO_beta_122, OrbitalName=LUMObeta, OrbitalEnergy=2.117, Occupation=0, Symmetry=b1
moleculeID=364
ShortName=6P_twist80, FullName=6P_twist80, Formula=C36H26, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-1.61, EA=-1.85, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/6P_twist80/charge-1mult2/
CubeName=6P_twist80_MO_alpha_122, OrbitalName=HOMOalpha, OrbitalEnergy=1.612, Occupation=1, Symmetry=b1
CubeName=6P_twist80_MO_alpha_123, OrbitalName=LUMOalpha, OrbitalEnergy=1.845, Occupation=0, Symmetry=b3
CubeName=6P_twist80_MO_beta_121, OrbitalName=HOMObeta, OrbitalEnergy=-3.595, Occupation=1, Symmetry=b3
CubeName=6P_twist80_MO_beta_122, OrbitalName=LUMObeta, OrbitalEnergy=2.246, Occupation=0, Symmetry=a1
moleculeID=365
ShortName=6P_twist90, FullName=6P_twist90, Formula=C36H26, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-1.61, EA=-1.88, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=4, PathToCubefiles=B3LYP/6P_twist90/charge-1mult2/
CubeName=6P_twist90_MO_alpha_122, OrbitalName=HOMOalpha, OrbitalEnergy=1.609, Occupation=1, Symmetry=b1
CubeName=6P_twist90_MO_alpha_123, OrbitalName=LUMOalpha, OrbitalEnergy=1.885, Occupation=0, Symmetry=a2
CubeName=6P_twist90_MO_beta_121, OrbitalName=HOMObeta, OrbitalEnergy=-3.892, Occupation=1, Symmetry=e
CubeName=6P_twist90_MO_beta_122, OrbitalName=LUMObeta, OrbitalEnergy=2.286, Occupation=0, Symmetry=e
moleculeID=366
ShortName=Ne, FullName=Ne, Formula=Ne, Orientation=xy, Charge=0, MagneticMoment=0, IP=14.39, EA=-38.68, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=5, PathToCubefiles=B3LYP/Ne/charge0mult1/
CubeName=Ne_MO_2, OrbitalName=HOMO-3, OrbitalEnergy=-38.568, Occupation=2, Symmetry=a
CubeName=Ne_MO_3, OrbitalName=HOMO-2, OrbitalEnergy=-14.390, Occupation=2, Symmetry=a
CubeName=Ne_MO_4, OrbitalName=HOMO-1, OrbitalEnergy=-14.390, Occupation=2, Symmetry=a
CubeName=Ne_MO_5, OrbitalName=HOMO, OrbitalEnergy=-14.390, Occupation=2, Symmetry=a
CubeName=Ne_MO_6, OrbitalName=LUMO, OrbitalEnergy=38.678, Occupation=0, Symmetry=a
moleculeID=367
ShortName=Ar, FullName=Ar, Formula=Ar, Orientation=xy, Charge=0, MagneticMoment=0, IP=11.48, EA=-11.29, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=5, PathToCubefiles=B3LYP/Ar/charge0mult1/
CubeName=Ar_MO_6, OrbitalName=HOMO-3, OrbitalEnergy=-26.222, Occupation=2, Symmetry=a
CubeName=Ar_MO_7, OrbitalName=HOMO-2, OrbitalEnergy=-11.475, Occupation=2, Symmetry=a
CubeName=Ar_MO_8, OrbitalName=HOMO-1, OrbitalEnergy=-11.475, Occupation=2, Symmetry=a
CubeName=Ar_MO_9, OrbitalName=HOMO, OrbitalEnergy=-11.475, Occupation=2, Symmetry=a
CubeName=Ar_MO_10, OrbitalName=LUMO, OrbitalEnergy=11.295, Occupation=0, Symmetry=a
moleculeID=368
ShortName=Kr, FullName=Kr, Formula=Kr, Orientation=xy, Charge=0, MagneticMoment=0, IP=10.39, EA=-5.55, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=5, PathToCubefiles=B3LYP/Kr/charge0mult1/
CubeName=Kr_MO_15, OrbitalName=HOMO-3, OrbitalEnergy=-24.201, Occupation=2, Symmetry=a
CubeName=Kr_MO_16, OrbitalName=HOMO-2, OrbitalEnergy=-10.386, Occupation=2, Symmetry=a
CubeName=Kr_MO_17, OrbitalName=HOMO-1, OrbitalEnergy=-10.386, Occupation=2, Symmetry=a
CubeName=Kr_MO_18, OrbitalName=HOMO, OrbitalEnergy=-10.386, Occupation=2, Symmetry=a
CubeName=Kr_MO_19, OrbitalName=LUMO, OrbitalEnergy=5.548, Occupation=0, Symmetry=a
moleculeID=369
ShortName=annuleneC18, FullName=annuleneC18, Formula=C18H18, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.92, EA=2.17, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=12, PathToCubefiles=B3LYP/annuleneC18/charge0mult1/
CubeName=annuleneC18_MO_56, OrbitalName=HOMO-7, OrbitalEnergy=-9.217, Occupation=2, Symmetry=e'
CubeName=annuleneC18_MO_57, OrbitalName=HOMO-6, OrbitalEnergy=-8.982, Occupation=2, Symmetry=a1'
CubeName=annuleneC18_MO_58, OrbitalName=HOMO-5, OrbitalEnergy=-8.500, Occupation=2, Symmetry=e"
CubeName=annuleneC18_MO_59, OrbitalName=HOMO-4, OrbitalEnergy=-8.500, Occupation=2, Symmetry=e"
CubeName=annuleneC18_MO_60, OrbitalName=HOMO-3, OrbitalEnergy=-7.031, Occupation=2, Symmetry=a1"
CubeName=annuleneC18_MO_61, OrbitalName=HOMO-2, OrbitalEnergy=-6.924, Occupation=2, Symmetry=a2"
CubeName=annuleneC18_MO_62, OrbitalName=HOMO-1, OrbitalEnergy=-4.922, Occupation=2, Symmetry=e"
CubeName=annuleneC18_MO_63, OrbitalName=HOMO, OrbitalEnergy=-4.922, Occupation=2, Symmetry=e"
CubeName=annuleneC18_MO_64, OrbitalName=LUMO, OrbitalEnergy=-2.169, Occupation=0, Symmetry=e"
CubeName=annuleneC18_MO_65, OrbitalName=LUMO+1, OrbitalEnergy=-2.169, Occupation=0, Symmetry=e"
CubeName=annuleneC18_MO_66, OrbitalName=LUMO+2, OrbitalEnergy=-0.157, Occupation=0, Symmetry=a2"
CubeName=annuleneC18_MO_67, OrbitalName=LUMO+3, OrbitalEnergy=0.262, Occupation=0, Symmetry=a1"
moleculeID=370
ShortName=annuleneC30, FullName=annuleneC30, Formula=C30H30, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.43, EA=2.64, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=12, PathToCubefiles=B3LYP/annuleneC30/charge0mult1/
CubeName=annuleneC30_MO_98, OrbitalName=HOMO-7, OrbitalEnergy=-7.998, Occupation=2, Symmetry=e2u
CubeName=annuleneC30_MO_99, OrbitalName=HOMO-6, OrbitalEnergy=-7.998, Occupation=2, Symmetry=e2u
CubeName=annuleneC30_MO_100, OrbitalName=HOMO-5, OrbitalEnergy=-7.021, Occupation=2, Symmetry=e1g
CubeName=annuleneC30_MO_101, OrbitalName=HOMO-4, OrbitalEnergy=-7.021, Occupation=2, Symmetry=e1g
CubeName=annuleneC30_MO_102, OrbitalName=HOMO-3, OrbitalEnergy=-5.889, Occupation=2, Symmetry=a2u
CubeName=annuleneC30_MO_103, OrbitalName=HOMO-2, OrbitalEnergy=-5.782, Occupation=2, Symmetry=a1u
CubeName=annuleneC30_MO_104, OrbitalName=HOMO-1, OrbitalEnergy=-4.432, Occupation=2, Symmetry=e1g
CubeName=annuleneC30_MO_105, OrbitalName=HOMO, OrbitalEnergy=-4.432, Occupation=2, Symmetry=e1g
CubeName=annuleneC30_MO_106, OrbitalName=LUMO, OrbitalEnergy=-2.638, Occupation=0, Symmetry=e2u
CubeName=annuleneC30_MO_107, OrbitalName=LUMO+1, OrbitalEnergy=-2.638, Occupation=0, Symmetry=e2u
CubeName=annuleneC30_MO_108, OrbitalName=LUMO+2, OrbitalEnergy=-1.189, Occupation=0, Symmetry=b1g
CubeName=annuleneC30_MO_109, OrbitalName=LUMO+3, OrbitalEnergy=-1.067, Occupation=0, Symmetry=b2g
moleculeID=371
ShortName=annuleneC42, FullName=annuleneC42, Formula=C42H42, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.20, EA=2.86, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=12, PathToCubefiles=B3LYP/annuleneC42/charge0mult1/
CubeName=annuleneC42_MO_140, OrbitalName=HOMO-7, OrbitalEnergy=-7.035, Occupation=2, Symmetry=e1g
CubeName=annuleneC42_MO_141, OrbitalName=HOMO-6, OrbitalEnergy=-7.035, Occupation=2, Symmetry=e1g
CubeName=annuleneC42_MO_142, OrbitalName=HOMO-5, OrbitalEnergy=-6.208, Occupation=2, Symmetry=e2u
CubeName=annuleneC42_MO_143, OrbitalName=HOMO-4, OrbitalEnergy=-6.208, Occupation=2, Symmetry=e2u
CubeName=annuleneC42_MO_144, OrbitalName=HOMO-3, OrbitalEnergy=-5.317, Occupation=2, Symmetry=b1g
CubeName=annuleneC42_MO_145, OrbitalName=HOMO-2, OrbitalEnergy=-5.219, Occupation=2, Symmetry=b2g
CubeName=annuleneC42_MO_146, OrbitalName=HOMO-1, OrbitalEnergy=-4.197, Occupation=2, Symmetry=e2u
CubeName=annuleneC42_MO_147, OrbitalName=HOMO, OrbitalEnergy=-4.197, Occupation=2, Symmetry=e2u
CubeName=annuleneC42_MO_148, OrbitalName=LUMO, OrbitalEnergy=-2.861, Occupation=0, Symmetry=e1g
CubeName=annuleneC42_MO_149, OrbitalName=LUMO+1, OrbitalEnergy=-2.861, Occupation=0, Symmetry=e1g
CubeName=annuleneC42_MO_150, OrbitalName=LUMO+2, OrbitalEnergy=-1.765, Occupation=0, Symmetry=a2u
CubeName=annuleneC42_MO_151, OrbitalName=LUMO+3, OrbitalEnergy=-1.694, Occupation=0, Symmetry=a1u
moleculeID=372
ShortName=C72H36, FullName=super-kekulene, Formula=C72H36, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.11, EA=2.04, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=12, PathToCubefiles=B3LYP/C72H36/charge0mult1/
CubeName=C72H36_MO_227, OrbitalName=HOMO-7, OrbitalEnergy=-6.276, Occupation=2, Symmetry=b2g
CubeName=C72H36_MO_228, OrbitalName=HOMO-6, OrbitalEnergy=-6.161, Occupation=2, Symmetry=a2u
CubeName=C72H36_MO_229, OrbitalName=HOMO-5, OrbitalEnergy=-5.556, Occupation=2, Symmetry=a1u
CubeName=C72H36_MO_230, OrbitalName=HOMO-4, OrbitalEnergy=-5.503, Occupation=2, Symmetry=b1g
CubeName=C72H36_MO_231, OrbitalName=HOMO-3, OrbitalEnergy=-5.124, Occupation=2, Symmetry=e1g
CubeName=C72H36_MO_232, OrbitalName=HOMO-2, OrbitalEnergy=-5.124, Occupation=2, Symmetry=e1g
CubeName=C72H36_MO_233, OrbitalName=HOMO-1, OrbitalEnergy=-5.108, Occupation=2, Symmetry=e2u
CubeName=C72H36_MO_234, OrbitalName=HOMO, OrbitalEnergy=-5.108, Occupation=2, Symmetry=e2u
CubeName=C72H36_MO_235, OrbitalName=LUMO, OrbitalEnergy=-2.044, Occupation=0, Symmetry=e2u
CubeName=C72H36_MO_236, OrbitalName=LUMO+1, OrbitalEnergy=-2.044, Occupation=0, Symmetry=e2u
CubeName=C72H36_MO_237, OrbitalName=LUMO+2, OrbitalEnergy=-2.036, Occupation=0, Symmetry=e1g
CubeName=C72H36_MO_238, OrbitalName=LUMO+3, OrbitalEnergy=-2.036, Occupation=0, Symmetry=e1g
moleculeID=373
ShortName=kekulene_Cu110, FullName=kekulene_Cu110, Formula=C48H24, Orientation=xy, Charge=0, MagneticMoment=0, IP=5.20, EA=1.92, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=12, PathToCubefiles=B3LYP/kekulene_Cu110/charge0mult1/
CubeName=kekulene_Cu110_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.864, Occupation=2, Symmetry=b2
CubeName=kekulene_Cu110_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-6.567, Occupation=2, Symmetry=a2
CubeName=kekulene_Cu110_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-6.376, Occupation=2, Symmetry=b1
CubeName=kekulene_Cu110_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.986, Occupation=2, Symmetry=a1
CubeName=kekulene_Cu110_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-5.469, Occupation=2, Symmetry=a1
CubeName=kekulene_Cu110_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-5.353, Occupation=2, Symmetry=a2
CubeName=kekulene_Cu110_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-5.263, Occupation=2, Symmetry=b2
CubeName=kekulene_Cu110_MO_156, OrbitalName=HOMO, OrbitalEnergy=-5.204, Occupation=2, Symmetry=b1
CubeName=kekulene_Cu110_MO_157, OrbitalName=LUMO, OrbitalEnergy=-1.920, Occupation=0, Symmetry=a1
CubeName=kekulene_Cu110_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-1.872, Occupation=0, Symmetry=b2
CubeName=kekulene_Cu110_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-1.862, Occupation=0, Symmetry=a2
CubeName=kekulene_Cu110_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-1.770, Occupation=0, Symmetry=b1
moleculeID=374
ShortName=isokekulene2, FullName=isokekulene2, Formula=C48H24, Orientation=xz, Charge=0, MagneticMoment=0, IP=5.21, EA=1.83, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=12, PathToCubefiles=B3LYP/isokekulene2/charge0mult1/
CubeName=isokekulene2_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.868, Occupation=2, Symmetry=a'
CubeName=isokekulene2_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-6.665, Occupation=2, Symmetry=a"
CubeName=isokekulene2_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-6.378, Occupation=2, Symmetry=a"
CubeName=isokekulene2_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-6.074, Occupation=2, Symmetry=a'
CubeName=isokekulene2_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-5.600, Occupation=2, Symmetry=a"
CubeName=isokekulene2_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-5.423, Occupation=2, Symmetry=a'
CubeName=isokekulene2_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-5.351, Occupation=2, Symmetry=a'
CubeName=isokekulene2_MO_156, OrbitalName=HOMO, OrbitalEnergy=-5.206, Occupation=2, Symmetry=a"
CubeName=isokekulene2_MO_157, OrbitalName=LUMO, OrbitalEnergy=-1.831, Occupation=0, Symmetry=a'
CubeName=isokekulene2_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-1.668, Occupation=0, Symmetry=a"
CubeName=isokekulene2_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-1.597, Occupation=0, Symmetry=a"
CubeName=isokekulene2_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-1.522, Occupation=0, Symmetry=a'
moleculeID=375
ShortName=BN-HBC, FullName=BN-hexabenzocoronene, Formula=B3C36H18N3, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.48, EA=1.43, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/BN-HBC/charge0mult1/
CubeName=BN-HBC_MO_124, OrbitalName=HOMO-11, OrbitalEnergy=-8.030, Occupation=2, Symmetry=e'
CubeName=BN-HBC_MO_125, OrbitalName=HOMO-10, OrbitalEnergy=-7.852, Occupation=2, Symmetry=e"
CubeName=BN-HBC_MO_126, OrbitalName=HOMO-9, OrbitalEnergy=-7.852, Occupation=2, Symmetry=e"
CubeName=BN-HBC_MO_127, OrbitalName=HOMO-8, OrbitalEnergy=-7.057, Occupation=2, Symmetry=e"
CubeName=BN-HBC_MO_128, OrbitalName=HOMO-7, OrbitalEnergy=-7.057, Occupation=2, Symmetry=e"
CubeName=BN-HBC_MO_129, OrbitalName=HOMO-6, OrbitalEnergy=-6.974, Occupation=2, Symmetry=a2"
CubeName=BN-HBC_MO_130, OrbitalName=HOMO-5, OrbitalEnergy=-6.469, Occupation=2, Symmetry=a2"
CubeName=BN-HBC_MO_131, OrbitalName=HOMO-4, OrbitalEnergy=-6.348, Occupation=2, Symmetry=e"
CubeName=BN-HBC_MO_132, OrbitalName=HOMO-3, OrbitalEnergy=-6.348, Occupation=2, Symmetry=e"
CubeName=BN-HBC_MO_133, OrbitalName=HOMO-2, OrbitalEnergy=-5.637, Occupation=2, Symmetry=a1"
CubeName=BN-HBC_MO_134, OrbitalName=HOMO-1, OrbitalEnergy=-5.482, Occupation=2, Symmetry=e"
CubeName=BN-HBC_MO_135, OrbitalName=HOMO, OrbitalEnergy=-5.482, Occupation=2, Symmetry=e"
CubeName=BN-HBC_MO_136, OrbitalName=LUMO, OrbitalEnergy=-1.434, Occupation=0, Symmetry=a1"
CubeName=BN-HBC_MO_137, OrbitalName=LUMO+1, OrbitalEnergy=-1.320, Occupation=0, Symmetry=e"
CubeName=BN-HBC_MO_138, OrbitalName=LUMO+2, OrbitalEnergy=-1.320, Occupation=0, Symmetry=e"
CubeName=BN-HBC_MO_139, OrbitalName=LUMO+3, OrbitalEnergy=-0.616, Occupation=0, Symmetry=a2"
moleculeID=376
ShortName=RectTPP, FullName=Rectangular-H2-TPP, Formula=C44H22N4, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.74, EA=2.96, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/RectTPP/charge0mult1/
CubeName=RectTPP_MO_146, OrbitalName=HOMO-11, OrbitalEnergy=-7.313, Occupation=2, Symmetry=a2
CubeName=RectTPP_MO_147, OrbitalName=HOMO-10, OrbitalEnergy=-7.257, Occupation=2, Symmetry=b2
CubeName=RectTPP_MO_148, OrbitalName=HOMO-9, OrbitalEnergy=-7.242, Occupation=2, Symmetry=b1
CubeName=RectTPP_MO_149, OrbitalName=HOMO-8, OrbitalEnergy=-7.202, Occupation=2, Symmetry=a1
CubeName=RectTPP_MO_150, OrbitalName=HOMO-7, OrbitalEnergy=-7.198, Occupation=2, Symmetry=b1
CubeName=RectTPP_MO_151, OrbitalName=HOMO-6, OrbitalEnergy=-6.723, Occupation=2, Symmetry=b2
CubeName=RectTPP_MO_152, OrbitalName=HOMO-5, OrbitalEnergy=-6.687, Occupation=2, Symmetry=a2
CubeName=RectTPP_MO_153, OrbitalName=HOMO-4, OrbitalEnergy=-5.928, Occupation=2, Symmetry=a1
CubeName=RectTPP_MO_154, OrbitalName=HOMO-3, OrbitalEnergy=-5.902, Occupation=2, Symmetry=b1
CubeName=RectTPP_MO_155, OrbitalName=HOMO-2, OrbitalEnergy=-5.578, Occupation=2, Symmetry=b2
CubeName=RectTPP_MO_156, OrbitalName=HOMO-1, OrbitalEnergy=-5.063, Occupation=2, Symmetry=a2
CubeName=RectTPP_MO_157, OrbitalName=HOMO, OrbitalEnergy=-4.743, Occupation=2, Symmetry=a1
CubeName=RectTPP_MO_158, OrbitalName=LUMO, OrbitalEnergy=-2.960, Occupation=0, Symmetry=b1
CubeName=RectTPP_MO_159, OrbitalName=LUMO+1, OrbitalEnergy=-2.758, Occupation=0, Symmetry=b2
CubeName=RectTPP_MO_160, OrbitalName=LUMO+2, OrbitalEnergy=-2.139, Occupation=0, Symmetry=a2
CubeName=RectTPP_MO_161, OrbitalName=LUMO+3, OrbitalEnergy=-0.339, Occupation=0, Symmetry=b1
moleculeID=377
ShortName=SpirTPP, FullName=spiral-H2-TPP, Formula=C44H22N4, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.61, EA=2.93, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/SpirTPP/charge0mult1/
CubeName=SpirTPP_MO_146, OrbitalName=HOMO-11, OrbitalEnergy=-7.451, Occupation=2, Symmetry=au
CubeName=SpirTPP_MO_147, OrbitalName=HOMO-10, OrbitalEnergy=-7.439, Occupation=2, Symmetry=bu
CubeName=SpirTPP_MO_148, OrbitalName=HOMO-9, OrbitalEnergy=-7.400, Occupation=2, Symmetry=ag
CubeName=SpirTPP_MO_149, OrbitalName=HOMO-8, OrbitalEnergy=-6.801, Occupation=2, Symmetry=bg
CubeName=SpirTPP_MO_150, OrbitalName=HOMO-7, OrbitalEnergy=-6.786, Occupation=2, Symmetry=au
CubeName=SpirTPP_MO_151, OrbitalName=HOMO-6, OrbitalEnergy=-6.601, Occupation=2, Symmetry=bg
CubeName=SpirTPP_MO_152, OrbitalName=HOMO-5, OrbitalEnergy=-6.485, Occupation=2, Symmetry=au
CubeName=SpirTPP_MO_153, OrbitalName=HOMO-4, OrbitalEnergy=-5.921, Occupation=2, Symmetry=au
CubeName=SpirTPP_MO_154, OrbitalName=HOMO-3, OrbitalEnergy=-5.882, Occupation=2, Symmetry=bg
CubeName=SpirTPP_MO_155, OrbitalName=HOMO-2, OrbitalEnergy=-5.746, Occupation=2, Symmetry=bg
CubeName=SpirTPP_MO_156, OrbitalName=HOMO-1, OrbitalEnergy=-5.475, Occupation=2, Symmetry=au
CubeName=SpirTPP_MO_157, OrbitalName=HOMO, OrbitalEnergy=-4.611, Occupation=2, Symmetry=au
CubeName=SpirTPP_MO_158, OrbitalName=LUMO, OrbitalEnergy=-2.926, Occupation=0, Symmetry=bg
CubeName=SpirTPP_MO_159, OrbitalName=LUMO+1, OrbitalEnergy=-2.851, Occupation=0, Symmetry=bg
CubeName=SpirTPP_MO_160, OrbitalName=LUMO+2, OrbitalEnergy=-2.046, Occupation=0, Symmetry=au
CubeName=SpirTPP_MO_161, OrbitalName=LUMO+3, OrbitalEnergy=-0.310, Occupation=0, Symmetry=au
moleculeID=378
ShortName=pre1-BN-HBC, FullName=precursor1-BN-hexabenzocoronene, Formula=B3C36H24N3, Orientation=xy, Charge=0, MagneticMoment=0, IP=5.55, EA=1.27, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/pre1-BN-HBC/charge0mult1/
CubeName=pre1-BN-HBC_MO_127, OrbitalName=HOMO-11, OrbitalEnergy=-7.576, Occupation=2, Symmetry=a
CubeName=pre1-BN-HBC_MO_128, OrbitalName=HOMO-10, OrbitalEnergy=-7.575, Occupation=2, Symmetry=a
CubeName=pre1-BN-HBC_MO_129, OrbitalName=HOMO-9, OrbitalEnergy=-7.497, Occupation=2, Symmetry=a
CubeName=pre1-BN-HBC_MO_130, OrbitalName=HOMO-8, OrbitalEnergy=-6.917, Occupation=2, Symmetry=a
CubeName=pre1-BN-HBC_MO_131, OrbitalName=HOMO-7, OrbitalEnergy=-6.916, Occupation=2, Symmetry=a
CubeName=pre1-BN-HBC_MO_132, OrbitalName=HOMO-6, OrbitalEnergy=-6.915, Occupation=2, Symmetry=a
CubeName=pre1-BN-HBC_MO_133, OrbitalName=HOMO-5, OrbitalEnergy=-6.246, Occupation=2, Symmetry=a
CubeName=pre1-BN-HBC_MO_134, OrbitalName=HOMO-4, OrbitalEnergy=-6.099, Occupation=2, Symmetry=a
CubeName=pre1-BN-HBC_MO_135, OrbitalName=HOMO-3, OrbitalEnergy=-6.098, Occupation=2, Symmetry=a
CubeName=pre1-BN-HBC_MO_136, OrbitalName=HOMO-2, OrbitalEnergy=-5.962, Occupation=2, Symmetry=a
CubeName=pre1-BN-HBC_MO_137, OrbitalName=HOMO-1, OrbitalEnergy=-5.553, Occupation=2, Symmetry=a
CubeName=pre1-BN-HBC_MO_138, OrbitalName=HOMO, OrbitalEnergy=-5.552, Occupation=2, Symmetry=a
CubeName=pre1-BN-HBC_MO_139, OrbitalName=LUMO, OrbitalEnergy=-1.266, Occupation=0, Symmetry=a
CubeName=pre1-BN-HBC_MO_140, OrbitalName=LUMO+1, OrbitalEnergy=-1.264, Occupation=0, Symmetry=a
CubeName=pre1-BN-HBC_MO_141, OrbitalName=LUMO+2, OrbitalEnergy=-0.781, Occupation=0, Symmetry=a
CubeName=pre1-BN-HBC_MO_142, OrbitalName=LUMO+3, OrbitalEnergy=-0.781, Occupation=0, Symmetry=a
moleculeID=379
ShortName=kek_super, FullName=kekulene_superaromatic, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.08, EA=1.90, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/kek_super/charge0mult1/
CubeName=kek_super_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-7.870, Occupation=2, Symmetry=e2u
CubeName=kek_super_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-7.870, Occupation=2, Symmetry=e2u
CubeName=kek_super_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-7.505, Occupation=2, Symmetry=e1g
CubeName=kek_super_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-7.505, Occupation=2, Symmetry=e1g
CubeName=kek_super_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.911, Occupation=2, Symmetry=b2g
CubeName=kek_super_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-6.544, Occupation=2, Symmetry=a1u
CubeName=kek_super_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-6.446, Occupation=2, Symmetry=b1g
CubeName=kek_super_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.911, Occupation=2, Symmetry=a2u
CubeName=kek_super_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-5.287, Occupation=2, Symmetry=e2u
CubeName=kek_super_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-5.287, Occupation=2, Symmetry=e2u
CubeName=kek_super_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-5.079, Occupation=2, Symmetry=e1g
CubeName=kek_super_MO_156, OrbitalName=HOMO, OrbitalEnergy=-5.079, Occupation=2, Symmetry=e1g
CubeName=kek_super_MO_157, OrbitalName=LUMO, OrbitalEnergy=-1.904, Occupation=0, Symmetry=e2u
CubeName=kek_super_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-1.904, Occupation=0, Symmetry=e2u
CubeName=kek_super_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-1.774, Occupation=0, Symmetry=e1g
CubeName=kek_super_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-1.774, Occupation=0, Symmetry=e1g
moleculeID=380
ShortName=kek_clar, FullName=kekulene_clar, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.35, EA=1.60, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/kek_clar/charge0mult1/
CubeName=kek_clar_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-7.691, Occupation=2, Symmetry=e2u
CubeName=kek_clar_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-7.691, Occupation=2, Symmetry=e2u
CubeName=kek_clar_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-7.512, Occupation=2, Symmetry=e1g
CubeName=kek_clar_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-7.512, Occupation=2, Symmetry=e1g
CubeName=kek_clar_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.868, Occupation=2, Symmetry=b2g
CubeName=kek_clar_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-6.546, Occupation=2, Symmetry=a1u
CubeName=kek_clar_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-6.410, Occupation=2, Symmetry=b1g
CubeName=kek_clar_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-6.107, Occupation=2, Symmetry=a2u
CubeName=kek_clar_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-5.497, Occupation=2, Symmetry=e2u
CubeName=kek_clar_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-5.497, Occupation=2, Symmetry=e2u
CubeName=kek_clar_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-5.351, Occupation=2, Symmetry=e1g
CubeName=kek_clar_MO_156, OrbitalName=HOMO, OrbitalEnergy=-5.351, Occupation=2, Symmetry=e1g
CubeName=kek_clar_MO_157, OrbitalName=LUMO, OrbitalEnergy=-1.603, Occupation=0, Symmetry=e2u
CubeName=kek_clar_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-1.603, Occupation=0, Symmetry=e2u
CubeName=kek_clar_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-1.561, Occupation=0, Symmetry=e1g
CubeName=kek_clar_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-1.561, Occupation=0, Symmetry=e1g
moleculeID=381
ShortName=kek_super, FullName=kekulene_superaromatic, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.17, EA=1.32, BasisSet=6-31G*, XC-functional=M06-2X
NumberOfOrbitals=16, PathToCubefiles=M06-2X/kek_super/charge0mult1/
CubeName=kek_super_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-9.481, Occupation=2, Symmetry=e2u
CubeName=kek_super_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-9.481, Occupation=2, Symmetry=e2u
CubeName=kek_super_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-9.002, Occupation=2, Symmetry=e1g
CubeName=kek_super_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-9.002, Occupation=2, Symmetry=e1g
CubeName=kek_super_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-8.330, Occupation=2, Symmetry=b2g
CubeName=kek_super_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-7.868, Occupation=2, Symmetry=b1g
CubeName=kek_super_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-7.814, Occupation=2, Symmetry=a1u
CubeName=kek_super_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-7.195, Occupation=2, Symmetry=a2u
CubeName=kek_super_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-6.459, Occupation=2, Symmetry=e2u
CubeName=kek_super_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-6.459, Occupation=2, Symmetry=e2u
CubeName=kek_super_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-6.171, Occupation=2, Symmetry=e1g
CubeName=kek_super_MO_156, OrbitalName=HOMO, OrbitalEnergy=-6.171, Occupation=2, Symmetry=e1g
CubeName=kek_super_MO_157, OrbitalName=LUMO, OrbitalEnergy=-1.324, Occupation=0, Symmetry=e2u
CubeName=kek_super_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-1.324, Occupation=0, Symmetry=e2u
CubeName=kek_super_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-1.125, Occupation=0, Symmetry=e1g
CubeName=kek_super_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-1.125, Occupation=0, Symmetry=e1g
moleculeID=382
ShortName=kek_clar, FullName=kekulene_clar, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.54, EA=0.94, BasisSet=6-31G*, XC-functional=M06-2X
NumberOfOrbitals=16, PathToCubefiles=M06-2X/kek_clar/charge0mult1/
CubeName=kek_clar_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-9.273, Occupation=2, Symmetry=e2u
CubeName=kek_clar_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-9.273, Occupation=2, Symmetry=e2u
CubeName=kek_clar_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-9.019, Occupation=2, Symmetry=e1g
CubeName=kek_clar_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-9.019, Occupation=2, Symmetry=e1g
CubeName=kek_clar_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-8.301, Occupation=2, Symmetry=b2g
CubeName=kek_clar_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-7.839, Occupation=2, Symmetry=a1u
CubeName=kek_clar_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-7.827, Occupation=2, Symmetry=b1g
CubeName=kek_clar_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-7.452, Occupation=2, Symmetry=a2u
CubeName=kek_clar_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-6.737, Occupation=2, Symmetry=e2u
CubeName=kek_clar_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-6.737, Occupation=2, Symmetry=e2u
CubeName=kek_clar_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-6.536, Occupation=2, Symmetry=e1g
CubeName=kek_clar_MO_156, OrbitalName=HOMO, OrbitalEnergy=-6.536, Occupation=2, Symmetry=e1g
CubeName=kek_clar_MO_157, OrbitalName=LUMO, OrbitalEnergy=-0.936, Occupation=0, Symmetry=e2u
CubeName=kek_clar_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-0.936, Occupation=0, Symmetry=e2u
CubeName=kek_clar_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-0.854, Occupation=0, Symmetry=e1g
CubeName=kek_clar_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-0.854, Occupation=0, Symmetry=e1g
moleculeID=383
ShortName=kek_super, FullName=kekulene_superaromatic, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.37, EA=-1.12, BasisSet=6-31G*, XC-functional=HFexch
NumberOfOrbitals=16, PathToCubefiles=HFexch/kek_super/charge0mult1/
CubeName=kek_super_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-10.555, Occupation=2, Symmetry=e2u
CubeName=kek_super_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-10.555, Occupation=2, Symmetry=e2u
CubeName=kek_super_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-9.886, Occupation=2, Symmetry=e1g
CubeName=kek_super_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-9.886, Occupation=2, Symmetry=e1g
CubeName=kek_super_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-9.053, Occupation=2, Symmetry=b2g
CubeName=kek_super_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-8.596, Occupation=2, Symmetry=b1g
CubeName=kek_super_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-8.243, Occupation=2, Symmetry=a1u
CubeName=kek_super_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-7.777, Occupation=2, Symmetry=a2u
CubeName=kek_super_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-6.762, Occupation=2, Symmetry=e2u
CubeName=kek_super_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-6.762, Occupation=2, Symmetry=e2u
CubeName=kek_super_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-6.374, Occupation=2, Symmetry=e1g
CubeName=kek_super_MO_156, OrbitalName=HOMO, OrbitalEnergy=-6.374, Occupation=2, Symmetry=e1g
CubeName=kek_super_MO_157, OrbitalName=LUMO, OrbitalEnergy=1.115, Occupation=0, Symmetry=e2u
CubeName=kek_super_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=1.115, Occupation=0, Symmetry=e2u
CubeName=kek_super_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=1.404, Occupation=0, Symmetry=e1g
CubeName=kek_super_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=1.404, Occupation=0, Symmetry=e1g
moleculeID=384
ShortName=kek_clar, FullName=kekulene_clar, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.90, EA=-1.66, BasisSet=6-31G*, XC-functional=HFexch
NumberOfOrbitals=16, PathToCubefiles=HFexch/kek_clar/charge0mult1/
CubeName=kek_clar_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-10.293, Occupation=2, Symmetry=e2u
CubeName=kek_clar_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-10.293, Occupation=2, Symmetry=e2u
CubeName=kek_clar_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-9.921, Occupation=2, Symmetry=e1g
CubeName=kek_clar_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-9.921, Occupation=2, Symmetry=e1g
CubeName=kek_clar_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-9.068, Occupation=2, Symmetry=b2g
CubeName=kek_clar_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-8.539, Occupation=2, Symmetry=b1g
CubeName=kek_clar_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-8.318, Occupation=2, Symmetry=a1u
CubeName=kek_clar_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-8.138, Occupation=2, Symmetry=a2u
CubeName=kek_clar_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-7.169, Occupation=2, Symmetry=e2u
CubeName=kek_clar_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-7.169, Occupation=2, Symmetry=e2u
CubeName=kek_clar_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-6.897, Occupation=2, Symmetry=e1g
CubeName=kek_clar_MO_156, OrbitalName=HOMO, OrbitalEnergy=-6.897, Occupation=2, Symmetry=e1g
CubeName=kek_clar_MO_157, OrbitalName=LUMO, OrbitalEnergy=1.658, Occupation=0, Symmetry=e2u
CubeName=kek_clar_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=1.658, Occupation=0, Symmetry=e2u
CubeName=kek_clar_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=1.781, Occupation=0, Symmetry=e1g
CubeName=kek_clar_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=1.781, Occupation=0, Symmetry=e1g
moleculeID=385
ShortName=kek_super, FullName=kekulene_superaromatic, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.62, EA=2.46, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/kek_super/charge0mult1/
CubeName=kek_super_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-7.030, Occupation=2, Symmetry=e2u
CubeName=kek_super_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-7.030, Occupation=2, Symmetry=e2u
CubeName=kek_super_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-6.752, Occupation=2, Symmetry=e1g
CubeName=kek_super_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-6.752, Occupation=2, Symmetry=e1g
CubeName=kek_super_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.212, Occupation=2, Symmetry=b2g
CubeName=kek_super_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-5.956, Occupation=2, Symmetry=a1u
CubeName=kek_super_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-5.745, Occupation=2, Symmetry=b1g
CubeName=kek_super_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.304, Occupation=2, Symmetry=a2u
CubeName=kek_super_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-4.776, Occupation=2, Symmetry=e2u
CubeName=kek_super_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-4.776, Occupation=2, Symmetry=e2u
CubeName=kek_super_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-4.623, Occupation=2, Symmetry=e1g
CubeName=kek_super_MO_156, OrbitalName=HOMO, OrbitalEnergy=-4.623, Occupation=2, Symmetry=e1g
CubeName=kek_super_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.460, Occupation=0, Symmetry=e2u
CubeName=kek_super_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.460, Occupation=0, Symmetry=e2u
CubeName=kek_super_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-2.382, Occupation=0, Symmetry=e1g
CubeName=kek_super_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-2.382, Occupation=0, Symmetry=e1g
moleculeID=386
ShortName=kek_clar, FullName=kekulene_clar, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.83, EA=2.22, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/kek_clar/charge0mult1/
CubeName=kek_clar_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-6.871, Occupation=2, Symmetry=e2u
CubeName=kek_clar_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-6.871, Occupation=2, Symmetry=e2u
CubeName=kek_clar_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-6.756, Occupation=2, Symmetry=e1g
CubeName=kek_clar_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-6.756, Occupation=2, Symmetry=e1g
CubeName=kek_clar_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.159, Occupation=2, Symmetry=b2g
CubeName=kek_clar_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-5.949, Occupation=2, Symmetry=a1u
CubeName=kek_clar_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-5.716, Occupation=2, Symmetry=b1g
CubeName=kek_clar_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.458, Occupation=2, Symmetry=a2u
CubeName=kek_clar_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-4.937, Occupation=2, Symmetry=e2u
CubeName=kek_clar_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-4.937, Occupation=2, Symmetry=e2u
CubeName=kek_clar_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-4.830, Occupation=2, Symmetry=e1g
CubeName=kek_clar_MO_156, OrbitalName=HOMO, OrbitalEnergy=-4.830, Occupation=2, Symmetry=e1g
CubeName=kek_clar_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.223, Occupation=0, Symmetry=e2u
CubeName=kek_clar_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.223, Occupation=0, Symmetry=e2u
CubeName=kek_clar_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-2.213, Occupation=0, Symmetry=e1g
CubeName=kek_clar_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-2.213, Occupation=0, Symmetry=e1g
moleculeID=387
ShortName=kekulene_PBE, FullName=kekulene_PBE, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.81, EA=2.41, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=16, PathToCubefiles=PBE/kekulene_PBE/charge0mult1/
CubeName=kekulene_PBE_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-6.910, Occupation=2, Symmetry=e2u
CubeName=kekulene_PBE_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-6.910, Occupation=2, Symmetry=e2u
CubeName=kekulene_PBE_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-6.757, Occupation=2, Symmetry=e1g
CubeName=kekulene_PBE_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-6.757, Occupation=2, Symmetry=e1g
CubeName=kekulene_PBE_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.174, Occupation=2, Symmetry=b1g
CubeName=kekulene_PBE_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-5.977, Occupation=2, Symmetry=a1u
CubeName=kekulene_PBE_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-5.784, Occupation=2, Symmetry=b2g
CubeName=kekulene_PBE_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-5.444, Occupation=2, Symmetry=a2u
CubeName=kekulene_PBE_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-4.934, Occupation=2, Symmetry=e2u
CubeName=kekulene_PBE_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-4.934, Occupation=2, Symmetry=e2u
CubeName=kekulene_PBE_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-4.806, Occupation=2, Symmetry=e1g
CubeName=kekulene_PBE_MO_156, OrbitalName=HOMO, OrbitalEnergy=-4.806, Occupation=2, Symmetry=e1g
CubeName=kekulene_PBE_MO_157, OrbitalName=LUMO, OrbitalEnergy=-2.413, Occupation=0, Symmetry=e2u
CubeName=kekulene_PBE_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-2.413, Occupation=0, Symmetry=e2u
CubeName=kekulene_PBE_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-2.325, Occupation=0, Symmetry=e1g
CubeName=kekulene_PBE_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-2.325, Occupation=0, Symmetry=e1g
moleculeID=388
ShortName=kekulene_B3LYP, FullName=kekulene_B3LYP, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.32, EA=1.77, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/kekulene_B3LYP/charge0mult1/
CubeName=kekulene_B3LYP_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-7.742, Occupation=2, Symmetry=e2u
CubeName=kekulene_B3LYP_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-7.742, Occupation=2, Symmetry=e2u
CubeName=kekulene_B3LYP_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-7.521, Occupation=2, Symmetry=e1g
CubeName=kekulene_B3LYP_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-7.521, Occupation=2, Symmetry=e1g
CubeName=kekulene_B3LYP_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-6.883, Occupation=2, Symmetry=b1g
CubeName=kekulene_B3LYP_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-6.563, Occupation=2, Symmetry=a1u
CubeName=kekulene_B3LYP_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-6.491, Occupation=2, Symmetry=b2g
CubeName=kekulene_B3LYP_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-6.107, Occupation=2, Symmetry=a2u
CubeName=kekulene_B3LYP_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-5.491, Occupation=2, Symmetry=e2u
CubeName=kekulene_B3LYP_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-5.491, Occupation=2, Symmetry=e2u
CubeName=kekulene_B3LYP_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-5.323, Occupation=2, Symmetry=e1g
CubeName=kekulene_B3LYP_MO_156, OrbitalName=HOMO, OrbitalEnergy=-5.323, Occupation=2, Symmetry=e1g
CubeName=kekulene_B3LYP_MO_157, OrbitalName=LUMO, OrbitalEnergy=-1.766, Occupation=0, Symmetry=e2u
CubeName=kekulene_B3LYP_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-1.766, Occupation=0, Symmetry=e2u
CubeName=kekulene_B3LYP_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-1.644, Occupation=0, Symmetry=e1g
CubeName=kekulene_B3LYP_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-1.644, Occupation=0, Symmetry=e1g
moleculeID=389
ShortName=kekulene_M06-2X, FullName=kekulene_M06-2X, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.52, EA=1.06, BasisSet=6-31G*, XC-functional=M06-2X
NumberOfOrbitals=16, PathToCubefiles=M06-2X/kekulene_M06-2X/charge0mult1/
CubeName=kekulene_M06-2X_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-9.333, Occupation=2, Symmetry=e2u
CubeName=kekulene_M06-2X_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-9.333, Occupation=2, Symmetry=e2u
CubeName=kekulene_M06-2X_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-9.035, Occupation=2, Symmetry=e1g
CubeName=kekulene_M06-2X_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-9.035, Occupation=2, Symmetry=e1g
CubeName=kekulene_M06-2X_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-8.319, Occupation=2, Symmetry=b1g
CubeName=kekulene_M06-2X_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-7.919, Occupation=2, Symmetry=b2g
CubeName=kekulene_M06-2X_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-7.843, Occupation=2, Symmetry=a1u
CubeName=kekulene_M06-2X_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-7.475, Occupation=2, Symmetry=a2u
CubeName=kekulene_M06-2X_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-6.741, Occupation=2, Symmetry=e2u
CubeName=kekulene_M06-2X_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-6.741, Occupation=2, Symmetry=e2u
CubeName=kekulene_M06-2X_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-6.517, Occupation=2, Symmetry=e1g
CubeName=kekulene_M06-2X_MO_156, OrbitalName=HOMO, OrbitalEnergy=-6.517, Occupation=2, Symmetry=e1g
CubeName=kekulene_M06-2X_MO_157, OrbitalName=LUMO, OrbitalEnergy=-1.063, Occupation=0, Symmetry=e2u
CubeName=kekulene_M06-2X_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=-1.063, Occupation=0, Symmetry=e2u
CubeName=kekulene_M06-2X_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=-0.906, Occupation=0, Symmetry=e1g
CubeName=kekulene_M06-2X_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=-0.906, Occupation=0, Symmetry=e1g
moleculeID=390
ShortName=kekulene_HFexch, FullName=kekulene_HFexch, Formula=C48H24, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.94, EA=-1.62, BasisSet=6-31G*, XC-functional=HFexch
NumberOfOrbitals=16, PathToCubefiles=HFexch/kekulene_HFexch/charge0mult1/
CubeName=kekulene_HFexch_MO_145, OrbitalName=HOMO-11, OrbitalEnergy=-10.353, Occupation=2, Symmetry=e2u
CubeName=kekulene_HFexch_MO_146, OrbitalName=HOMO-10, OrbitalEnergy=-10.353, Occupation=2, Symmetry=e2u
CubeName=kekulene_HFexch_MO_147, OrbitalName=HOMO-9, OrbitalEnergy=-9.958, Occupation=2, Symmetry=e1g
CubeName=kekulene_HFexch_MO_148, OrbitalName=HOMO-8, OrbitalEnergy=-9.958, Occupation=2, Symmetry=e1g
CubeName=kekulene_HFexch_MO_149, OrbitalName=HOMO-7, OrbitalEnergy=-9.105, Occupation=2, Symmetry=b1g
CubeName=kekulene_HFexch_MO_150, OrbitalName=HOMO-6, OrbitalEnergy=-8.661, Occupation=2, Symmetry=b2g
CubeName=kekulene_HFexch_MO_151, OrbitalName=HOMO-5, OrbitalEnergy=-8.309, Occupation=2, Symmetry=a1u
CubeName=kekulene_HFexch_MO_152, OrbitalName=HOMO-4, OrbitalEnergy=-8.248, Occupation=2, Symmetry=a2u
CubeName=kekulene_HFexch_MO_153, OrbitalName=HOMO-3, OrbitalEnergy=-7.230, Occupation=2, Symmetry=e2u
CubeName=kekulene_HFexch_MO_154, OrbitalName=HOMO-2, OrbitalEnergy=-7.230, Occupation=2, Symmetry=e2u
CubeName=kekulene_HFexch_MO_155, OrbitalName=HOMO-1, OrbitalEnergy=-6.941, Occupation=2, Symmetry=e1g
CubeName=kekulene_HFexch_MO_156, OrbitalName=HOMO, OrbitalEnergy=-6.941, Occupation=2, Symmetry=e1g
CubeName=kekulene_HFexch_MO_157, OrbitalName=LUMO, OrbitalEnergy=1.618, Occupation=0, Symmetry=e2u
CubeName=kekulene_HFexch_MO_158, OrbitalName=LUMO+1, OrbitalEnergy=1.618, Occupation=0, Symmetry=e2u
CubeName=kekulene_HFexch_MO_159, OrbitalName=LUMO+2, OrbitalEnergy=1.815, Occupation=0, Symmetry=e1g
CubeName=kekulene_HFexch_MO_160, OrbitalName=LUMO+3, OrbitalEnergy=1.815, Occupation=0, Symmetry=e1g
moleculeID=391
ShortName=H2TPP, FullName=H2-tetraphenyl-porphyrine, Formula=C44H30N4, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.92, EA=2.19, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=92, PathToCubefiles=B3LYP/H2TPP/charge0mult1/
CubeName=H2TPP_MO_74, OrbitalName=HOMO-87, OrbitalEnergy=-17.917, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_75, OrbitalName=HOMO-86, OrbitalEnergy=-17.741, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_76, OrbitalName=HOMO-85, OrbitalEnergy=-16.774, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_77, OrbitalName=HOMO-84, OrbitalEnergy=-16.485, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_78, OrbitalName=HOMO-83, OrbitalEnergy=-16.476, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_79, OrbitalName=HOMO-82, OrbitalEnergy=-16.450, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_80, OrbitalName=HOMO-81, OrbitalEnergy=-16.437, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_81, OrbitalName=HOMO-80, OrbitalEnergy=-16.269, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_82, OrbitalName=HOMO-79, OrbitalEnergy=-16.235, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_83, OrbitalName=HOMO-78, OrbitalEnergy=-16.222, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_84, OrbitalName=HOMO-77, OrbitalEnergy=-16.047, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_85, OrbitalName=HOMO-76, OrbitalEnergy=-16.036, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_86, OrbitalName=HOMO-75, OrbitalEnergy=-15.929, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_87, OrbitalName=HOMO-74, OrbitalEnergy=-15.450, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_88, OrbitalName=HOMO-73, OrbitalEnergy=-15.369, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_89, OrbitalName=HOMO-72, OrbitalEnergy=-15.063, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_90, OrbitalName=HOMO-71, OrbitalEnergy=-14.775, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_91, OrbitalName=HOMO-70, OrbitalEnergy=-14.642, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_92, OrbitalName=HOMO-69, OrbitalEnergy=-14.178, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_93, OrbitalName=HOMO-68, OrbitalEnergy=-14.075, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_94, OrbitalName=HOMO-67, OrbitalEnergy=-14.058, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_95, OrbitalName=HOMO-66, OrbitalEnergy=-13.638, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_96, OrbitalName=HOMO-65, OrbitalEnergy=-13.568, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_97, OrbitalName=HOMO-64, OrbitalEnergy=-13.552, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_98, OrbitalName=HOMO-63, OrbitalEnergy=-13.372, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_99, OrbitalName=HOMO-62, OrbitalEnergy=-13.104, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_100, OrbitalName=HOMO-61, OrbitalEnergy=-12.607, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_101, OrbitalName=HOMO-60, OrbitalEnergy=-12.384, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_102, OrbitalName=HOMO-59, OrbitalEnergy=-12.358, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_103, OrbitalName=HOMO-58, OrbitalEnergy=-12.283, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_104, OrbitalName=HOMO-57, OrbitalEnergy=-12.251, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_105, OrbitalName=HOMO-56, OrbitalEnergy=-12.240, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_106, OrbitalName=HOMO-55, OrbitalEnergy=-12.222, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_107, OrbitalName=HOMO-54, OrbitalEnergy=-12.156, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_108, OrbitalName=HOMO-53, OrbitalEnergy=-12.015, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_109, OrbitalName=HOMO-52, OrbitalEnergy=-11.897, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_110, OrbitalName=HOMO-51, OrbitalEnergy=-11.868, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_111, OrbitalName=HOMO-50, OrbitalEnergy=-11.485, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_112, OrbitalName=HOMO-49, OrbitalEnergy=-11.459, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_113, OrbitalName=HOMO-48, OrbitalEnergy=-11.456, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_114, OrbitalName=HOMO-47, OrbitalEnergy=-11.428, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_115, OrbitalName=HOMO-46, OrbitalEnergy=-11.422, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_116, OrbitalName=HOMO-45, OrbitalEnergy=-11.395, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_117, OrbitalName=HOMO-44, OrbitalEnergy=-11.345, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_118, OrbitalName=HOMO-43, OrbitalEnergy=-11.340, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_119, OrbitalName=HOMO-42, OrbitalEnergy=-11.272, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_120, OrbitalName=HOMO-41, OrbitalEnergy=-11.227, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_121, OrbitalName=HOMO-40, OrbitalEnergy=-11.086, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_122, OrbitalName=HOMO-39, OrbitalEnergy=-10.841, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_123, OrbitalName=HOMO-38, OrbitalEnergy=-10.582, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_124, OrbitalName=HOMO-37, OrbitalEnergy=-10.580, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_125, OrbitalName=HOMO-36, OrbitalEnergy=-10.526, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_126, OrbitalName=HOMO-35, OrbitalEnergy=-10.305, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_127, OrbitalName=HOMO-34, OrbitalEnergy=-10.168, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_128, OrbitalName=HOMO-33, OrbitalEnergy=-10.145, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_129, OrbitalName=HOMO-32, OrbitalEnergy=-10.064, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_130, OrbitalName=HOMO-31, OrbitalEnergy=-9.984, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_131, OrbitalName=HOMO-30, OrbitalEnergy=-9.803, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_132, OrbitalName=HOMO-29, OrbitalEnergy=-9.794, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_133, OrbitalName=HOMO-28, OrbitalEnergy=-9.576, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_134, OrbitalName=HOMO-27, OrbitalEnergy=-9.496, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_135, OrbitalName=HOMO-26, OrbitalEnergy=-9.468, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_136, OrbitalName=HOMO-25, OrbitalEnergy=-9.431, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_137, OrbitalName=HOMO-24, OrbitalEnergy=-9.379, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_138, OrbitalName=HOMO-23, OrbitalEnergy=-9.361, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_139, OrbitalName=HOMO-22, OrbitalEnergy=-9.356, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_140, OrbitalName=HOMO-21, OrbitalEnergy=-9.342, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_141, OrbitalName=HOMO-20, OrbitalEnergy=-9.255, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_142, OrbitalName=HOMO-19, OrbitalEnergy=-9.110, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_143, OrbitalName=HOMO-18, OrbitalEnergy=-8.445, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_144, OrbitalName=HOMO-17, OrbitalEnergy=-7.589, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_145, OrbitalName=HOMO-16, OrbitalEnergy=-7.394, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_146, OrbitalName=HOMO-15, OrbitalEnergy=-7.111, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_147, OrbitalName=HOMO-14, OrbitalEnergy=-7.096, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_148, OrbitalName=HOMO-13, OrbitalEnergy=-7.074, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_149, OrbitalName=HOMO-12, OrbitalEnergy=-7.039, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_150, OrbitalName=HOMO-11, OrbitalEnergy=-6.851, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_151, OrbitalName=HOMO-10, OrbitalEnergy=-6.835, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_152, OrbitalName=HOMO-9, OrbitalEnergy=-6.830, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_153, OrbitalName=HOMO-8, OrbitalEnergy=-6.806, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_154, OrbitalName=HOMO-7, OrbitalEnergy=-6.795, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_155, OrbitalName=HOMO-6, OrbitalEnergy=-6.750, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_156, OrbitalName=HOMO-5, OrbitalEnergy=-6.681, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_157, OrbitalName=HOMO-4, OrbitalEnergy=-6.618, Occupation=2, Symmetry=b2
CubeName=H2TPP_MO_158, OrbitalName=HOMO-3, OrbitalEnergy=-6.298, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_159, OrbitalName=HOMO-2, OrbitalEnergy=-6.194, Occupation=2, Symmetry=b3
CubeName=H2TPP_MO_160, OrbitalName=HOMO-1, OrbitalEnergy=-5.203, Occupation=2, Symmetry=a1
CubeName=H2TPP_MO_161, OrbitalName=HOMO, OrbitalEnergy=-4.924, Occupation=2, Symmetry=b1
CubeName=H2TPP_MO_162, OrbitalName=LUMO, OrbitalEnergy=-2.192, Occupation=0, Symmetry=b3
CubeName=H2TPP_MO_163, OrbitalName=LUMO+1, OrbitalEnergy=-2.183, Occupation=0, Symmetry=b2
CubeName=H2TPP_MO_164, OrbitalName=LUMO+2, OrbitalEnergy=-0.605, Occupation=0, Symmetry=a1
CubeName=H2TPP_MO_165, OrbitalName=LUMO+3, OrbitalEnergy=-0.109, Occupation=0, Symmetry=a1
moleculeID=392
ShortName=MgTPP, FullName=Mg-tetraphenyl-porphyrine, Formula=MgC44H28N4, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.92, EA=2.14, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=92, PathToCubefiles=B3LYP/MgTPP/charge0mult1/
CubeName=MgTPP_MO_79, OrbitalName=HOMO-87, OrbitalEnergy=-17.719, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_80, OrbitalName=HOMO-86, OrbitalEnergy=-17.719, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_81, OrbitalName=HOMO-85, OrbitalEnergy=-16.696, Occupation=2, Symmetry=b2
CubeName=MgTPP_MO_82, OrbitalName=HOMO-84, OrbitalEnergy=-16.455, Occupation=2, Symmetry=b1
CubeName=MgTPP_MO_83, OrbitalName=HOMO-83, OrbitalEnergy=-16.426, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_84, OrbitalName=HOMO-82, OrbitalEnergy=-16.426, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_85, OrbitalName=HOMO-81, OrbitalEnergy=-16.409, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_86, OrbitalName=HOMO-80, OrbitalEnergy=-16.164, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_87, OrbitalName=HOMO-79, OrbitalEnergy=-16.164, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_88, OrbitalName=HOMO-78, OrbitalEnergy=-16.051, Occupation=2, Symmetry=a1
CubeName=MgTPP_MO_89, OrbitalName=HOMO-77, OrbitalEnergy=-15.934, Occupation=2, Symmetry=b2
CubeName=MgTPP_MO_90, OrbitalName=HOMO-76, OrbitalEnergy=-15.505, Occupation=2, Symmetry=b1
CubeName=MgTPP_MO_91, OrbitalName=HOMO-75, OrbitalEnergy=-15.075, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_92, OrbitalName=HOMO-74, OrbitalEnergy=-15.075, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_93, OrbitalName=HOMO-73, OrbitalEnergy=-14.821, Occupation=2, Symmetry=b2
CubeName=MgTPP_MO_94, OrbitalName=HOMO-72, OrbitalEnergy=-14.641, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_95, OrbitalName=HOMO-71, OrbitalEnergy=-14.342, Occupation=2, Symmetry=a1
CubeName=MgTPP_MO_96, OrbitalName=HOMO-70, OrbitalEnergy=-14.157, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_97, OrbitalName=HOMO-69, OrbitalEnergy=-14.157, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_98, OrbitalName=HOMO-68, OrbitalEnergy=-14.026, Occupation=2, Symmetry=a1
CubeName=MgTPP_MO_99, OrbitalName=HOMO-67, OrbitalEnergy=-13.765, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_100, OrbitalName=HOMO-66, OrbitalEnergy=-13.765, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_101, OrbitalName=HOMO-65, OrbitalEnergy=-13.596, Occupation=2, Symmetry=b1
CubeName=MgTPP_MO_102, OrbitalName=HOMO-64, OrbitalEnergy=-13.491, Occupation=2, Symmetry=b2
CubeName=MgTPP_MO_103, OrbitalName=HOMO-63, OrbitalEnergy=-13.160, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_104, OrbitalName=HOMO-62, OrbitalEnergy=-13.160, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_105, OrbitalName=HOMO-61, OrbitalEnergy=-12.530, Occupation=2, Symmetry=a1
CubeName=MgTPP_MO_106, OrbitalName=HOMO-60, OrbitalEnergy=-12.308, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_107, OrbitalName=HOMO-59, OrbitalEnergy=-12.264, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_108, OrbitalName=HOMO-58, OrbitalEnergy=-12.264, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_109, OrbitalName=HOMO-57, OrbitalEnergy=-12.189, Occupation=2, Symmetry=b1
CubeName=MgTPP_MO_110, OrbitalName=HOMO-56, OrbitalEnergy=-12.166, Occupation=2, Symmetry=b2
CubeName=MgTPP_MO_111, OrbitalName=HOMO-55, OrbitalEnergy=-12.133, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_112, OrbitalName=HOMO-54, OrbitalEnergy=-12.133, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_113, OrbitalName=HOMO-53, OrbitalEnergy=-11.768, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_114, OrbitalName=HOMO-52, OrbitalEnergy=-11.421, Occupation=2, Symmetry=a1
CubeName=MgTPP_MO_115, OrbitalName=HOMO-51, OrbitalEnergy=-11.417, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_116, OrbitalName=HOMO-50, OrbitalEnergy=-11.404, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_117, OrbitalName=HOMO-49, OrbitalEnergy=-11.404, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_118, OrbitalName=HOMO-48, OrbitalEnergy=-11.397, Occupation=2, Symmetry=b1
CubeName=MgTPP_MO_119, OrbitalName=HOMO-47, OrbitalEnergy=-11.268, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_120, OrbitalName=HOMO-46, OrbitalEnergy=-11.268, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_121, OrbitalName=HOMO-45, OrbitalEnergy=-11.233, Occupation=2, Symmetry=a1
CubeName=MgTPP_MO_122, OrbitalName=HOMO-44, OrbitalEnergy=-11.123, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_123, OrbitalName=HOMO-43, OrbitalEnergy=-10.992, Occupation=2, Symmetry=b2
CubeName=MgTPP_MO_124, OrbitalName=HOMO-42, OrbitalEnergy=-10.804, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_125, OrbitalName=HOMO-41, OrbitalEnergy=-10.804, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_126, OrbitalName=HOMO-40, OrbitalEnergy=-10.719, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_127, OrbitalName=HOMO-39, OrbitalEnergy=-10.719, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_128, OrbitalName=HOMO-38, OrbitalEnergy=-10.499, Occupation=2, Symmetry=b2
CubeName=MgTPP_MO_129, OrbitalName=HOMO-37, OrbitalEnergy=-10.306, Occupation=2, Symmetry=b2
CubeName=MgTPP_MO_130, OrbitalName=HOMO-36, OrbitalEnergy=-10.205, Occupation=2, Symmetry=b1
CubeName=MgTPP_MO_131, OrbitalName=HOMO-35, OrbitalEnergy=-10.156, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_132, OrbitalName=HOMO-34, OrbitalEnergy=-10.028, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_133, OrbitalName=HOMO-33, OrbitalEnergy=-10.028, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_134, OrbitalName=HOMO-32, OrbitalEnergy=-9.781, Occupation=2, Symmetry=b1
CubeName=MgTPP_MO_135, OrbitalName=HOMO-31, OrbitalEnergy=-9.724, Occupation=2, Symmetry=a1
CubeName=MgTPP_MO_136, OrbitalName=HOMO-30, OrbitalEnergy=-9.714, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_137, OrbitalName=HOMO-29, OrbitalEnergy=-9.714, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_138, OrbitalName=HOMO-28, OrbitalEnergy=-9.454, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_139, OrbitalName=HOMO-27, OrbitalEnergy=-9.445, Occupation=2, Symmetry=a1
CubeName=MgTPP_MO_140, OrbitalName=HOMO-26, OrbitalEnergy=-9.398, Occupation=2, Symmetry=b1
CubeName=MgTPP_MO_141, OrbitalName=HOMO-25, OrbitalEnergy=-9.345, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_142, OrbitalName=HOMO-24, OrbitalEnergy=-9.345, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_143, OrbitalName=HOMO-23, OrbitalEnergy=-9.317, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_144, OrbitalName=HOMO-22, OrbitalEnergy=-9.298, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_145, OrbitalName=HOMO-21, OrbitalEnergy=-9.298, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_146, OrbitalName=HOMO-20, OrbitalEnergy=-9.053, Occupation=2, Symmetry=b2
CubeName=MgTPP_MO_147, OrbitalName=HOMO-19, OrbitalEnergy=-8.354, Occupation=2, Symmetry=b1
CubeName=MgTPP_MO_148, OrbitalName=HOMO-18, OrbitalEnergy=-8.326, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_149, OrbitalName=HOMO-17, OrbitalEnergy=-8.326, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_150, OrbitalName=HOMO-16, OrbitalEnergy=-7.518, Occupation=2, Symmetry=b1
CubeName=MgTPP_MO_151, OrbitalName=HOMO-15, OrbitalEnergy=-7.413, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_152, OrbitalName=HOMO-14, OrbitalEnergy=-7.413, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_153, OrbitalName=HOMO-13, OrbitalEnergy=-6.830, Occupation=2, Symmetry=b2
CubeName=MgTPP_MO_154, OrbitalName=HOMO-12, OrbitalEnergy=-6.824, Occupation=2, Symmetry=a1
CubeName=MgTPP_MO_155, OrbitalName=HOMO-11, OrbitalEnergy=-6.817, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_156, OrbitalName=HOMO-10, OrbitalEnergy=-6.816, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_157, OrbitalName=HOMO-9, OrbitalEnergy=-6.816, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_158, OrbitalName=HOMO-8, OrbitalEnergy=-6.737, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_159, OrbitalName=HOMO-7, OrbitalEnergy=-6.713, Occupation=2, Symmetry=b1
CubeName=MgTPP_MO_160, OrbitalName=HOMO-6, OrbitalEnergy=-6.643, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_161, OrbitalName=HOMO-5, OrbitalEnergy=-6.643, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_162, OrbitalName=HOMO-4, OrbitalEnergy=-6.459, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_163, OrbitalName=HOMO-3, OrbitalEnergy=-6.459, Occupation=2, Symmetry=e
CubeName=MgTPP_MO_164, OrbitalName=HOMO-2, OrbitalEnergy=-6.385, Occupation=2, Symmetry=b2
CubeName=MgTPP_MO_165, OrbitalName=HOMO-1, OrbitalEnergy=-5.132, Occupation=2, Symmetry=a1
CubeName=MgTPP_MO_166, OrbitalName=HOMO, OrbitalEnergy=-4.924, Occupation=2, Symmetry=a2
CubeName=MgTPP_MO_167, OrbitalName=LUMO, OrbitalEnergy=-2.136, Occupation=0, Symmetry=e
CubeName=MgTPP_MO_168, OrbitalName=LUMO+1, OrbitalEnergy=-2.136, Occupation=0, Symmetry=e
CubeName=MgTPP_MO_169, OrbitalName=LUMO+2, OrbitalEnergy=-0.573, Occupation=0, Symmetry=b1
CubeName=MgTPP_MO_170, OrbitalName=LUMO+3, OrbitalEnergy=-0.073, Occupation=0, Symmetry=b1
moleculeID=393
ShortName=PTCDA, FullName=perylenetetracarboxylic-dianhydride, Formula=C24H8O6, Orientation=yx, Charge=1, MagneticMoment=1, IP=10.36, EA=9.13, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=56, PathToCubefiles=B3LYP/PTCDA/charge1mult2/
CubeName=PTCDA_MO_alpha_77, OrbitalName=HOMO-23alpha, OrbitalEnergy=-15.333, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_alpha_78, OrbitalName=HOMO-22alpha, OrbitalEnergy=-15.315, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_alpha_79, OrbitalName=HOMO-21alpha, OrbitalEnergy=-15.175, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_alpha_80, OrbitalName=HOMO-20alpha, OrbitalEnergy=-15.129, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_alpha_81, OrbitalName=HOMO-19alpha, OrbitalEnergy=-15.048, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_alpha_82, OrbitalName=HOMO-18alpha, OrbitalEnergy=-14.579, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_alpha_83, OrbitalName=HOMO-17alpha, OrbitalEnergy=-14.407, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_alpha_84, OrbitalName=HOMO-16alpha, OrbitalEnergy=-14.346, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_alpha_85, OrbitalName=HOMO-15alpha, OrbitalEnergy=-13.717, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_alpha_86, OrbitalName=HOMO-14alpha, OrbitalEnergy=-13.695, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_alpha_87, OrbitalName=HOMO-13alpha, OrbitalEnergy=-13.658, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_alpha_88, OrbitalName=HOMO-12alpha, OrbitalEnergy=-13.557, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_alpha_89, OrbitalName=HOMO-11alpha, OrbitalEnergy=-13.436, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_alpha_90, OrbitalName=HOMO-10alpha, OrbitalEnergy=-12.387, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_alpha_91, OrbitalName=HOMO-9alpha, OrbitalEnergy=-12.275, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_alpha_92, OrbitalName=HOMO-8alpha, OrbitalEnergy=-12.012, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_alpha_93, OrbitalName=HOMO-7alpha, OrbitalEnergy=-11.903, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_alpha_94, OrbitalName=HOMO-6alpha, OrbitalEnergy=-11.891, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_alpha_95, OrbitalName=HOMO-5alpha, OrbitalEnergy=-11.852, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_alpha_96, OrbitalName=HOMO-4alpha, OrbitalEnergy=-11.767, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_alpha_97, OrbitalName=HOMO-3alpha, OrbitalEnergy=-11.577, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_alpha_98, OrbitalName=HOMO-2alpha, OrbitalEnergy=-11.241, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_alpha_99, OrbitalName=HOMO-1alpha, OrbitalEnergy=-11.237, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_alpha_100, OrbitalName=HOMOalpha, OrbitalEnergy=-10.364, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_alpha_101, OrbitalName=LUMOalpha, OrbitalEnergy=-7.648, Occupation=0, Symmetry=b2g
CubeName=PTCDA_MO_alpha_102, OrbitalName=LUMO+1alpha, OrbitalEnergy=-5.959, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_alpha_103, OrbitalName=LUMO+2alpha, OrbitalEnergy=-5.853, Occupation=0, Symmetry=au
CubeName=PTCDA_MO_alpha_104, OrbitalName=LUMO+3alpha, OrbitalEnergy=-5.394, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_beta_76, OrbitalName=HOMO-23beta, OrbitalEnergy=-15.324, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_beta_77, OrbitalName=HOMO-22beta, OrbitalEnergy=-15.312, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_beta_78, OrbitalName=HOMO-21beta, OrbitalEnergy=-15.284, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_beta_79, OrbitalName=HOMO-20beta, OrbitalEnergy=-15.063, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_80, OrbitalName=HOMO-19beta, OrbitalEnergy=-14.941, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_beta_81, OrbitalName=HOMO-18beta, OrbitalEnergy=-14.867, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_beta_82, OrbitalName=HOMO-17beta, OrbitalEnergy=-14.575, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_beta_83, OrbitalName=HOMO-16beta, OrbitalEnergy=-14.384, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_beta_84, OrbitalName=HOMO-15beta, OrbitalEnergy=-14.138, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_beta_85, OrbitalName=HOMO-14beta, OrbitalEnergy=-13.685, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_beta_86, OrbitalName=HOMO-13beta, OrbitalEnergy=-13.683, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_beta_87, OrbitalName=HOMO-12beta, OrbitalEnergy=-13.547, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_beta_88, OrbitalName=HOMO-11beta, OrbitalEnergy=-13.453, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_beta_89, OrbitalName=HOMO-10beta, OrbitalEnergy=-13.193, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_beta_90, OrbitalName=HOMO-9beta, OrbitalEnergy=-12.242, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_91, OrbitalName=HOMO-8beta, OrbitalEnergy=-12.114, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_beta_92, OrbitalName=HOMO-7beta, OrbitalEnergy=-11.862, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_beta_93, OrbitalName=HOMO-6beta, OrbitalEnergy=-11.850, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_beta_94, OrbitalName=HOMO-5beta, OrbitalEnergy=-11.707, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_beta_95, OrbitalName=HOMO-4beta, OrbitalEnergy=-11.620, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_96, OrbitalName=HOMO-3beta, OrbitalEnergy=-11.546, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_97, OrbitalName=HOMO-2beta, OrbitalEnergy=-11.511, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_beta_98, OrbitalName=HOMO-1beta, OrbitalEnergy=-11.195, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_beta_99, OrbitalName=HOMObeta, OrbitalEnergy=-11.191, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_beta_100, OrbitalName=LUMObeta, OrbitalEnergy=-9.131, Occupation=0, Symmetry=au
CubeName=PTCDA_MO_beta_101, OrbitalName=LUMO+1beta, OrbitalEnergy=-7.284, Occupation=0, Symmetry=b2g
CubeName=PTCDA_MO_beta_102, OrbitalName=LUMO+2beta, OrbitalEnergy=-5.801, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_beta_103, OrbitalName=LUMO+3beta, OrbitalEnergy=-5.716, Occupation=0, Symmetry=au
moleculeID=394
ShortName=PTCDA, FullName=perylenetetracarboxylic-dianhydride, Formula=C24H8O6, Orientation=yx, Charge=0, MagneticMoment=0, IP=6.47, EA=3.91, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=28, PathToCubefiles=B3LYP/PTCDA/charge0mult1/
CubeName=PTCDA_MO_77, OrbitalName=HOMO-23, OrbitalEnergy=-11.757, Occupation=2, Symmetry=b2u
CubeName=PTCDA_MO_78, OrbitalName=HOMO-22, OrbitalEnergy=-11.678, Occupation=2, Symmetry=b3u
CubeName=PTCDA_MO_79, OrbitalName=HOMO-21, OrbitalEnergy=-11.660, Occupation=2, Symmetry=b2g
CubeName=PTCDA_MO_80, OrbitalName=HOMO-20, OrbitalEnergy=-11.630, Occupation=2, Symmetry=au
CubeName=PTCDA_MO_81, OrbitalName=HOMO-19, OrbitalEnergy=-11.522, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_82, OrbitalName=HOMO-18, OrbitalEnergy=-11.067, Occupation=2, Symmetry=ag
CubeName=PTCDA_MO_83, OrbitalName=HOMO-17, OrbitalEnergy=-10.774, Occupation=2, Symmetry=b3u
CubeName=PTCDA_MO_84, OrbitalName=HOMO-16, OrbitalEnergy=-10.630, Occupation=2, Symmetry=b2g
CubeName=PTCDA_MO_85, OrbitalName=HOMO-15, OrbitalEnergy=-10.381, Occupation=2, Symmetry=b2u
CubeName=PTCDA_MO_86, OrbitalName=HOMO-14, OrbitalEnergy=-10.122, Occupation=2, Symmetry=ag
CubeName=PTCDA_MO_87, OrbitalName=HOMO-13, OrbitalEnergy=-10.012, Occupation=2, Symmetry=b1g
CubeName=PTCDA_MO_88, OrbitalName=HOMO-12, OrbitalEnergy=-9.934, Occupation=2, Symmetry=b1u
CubeName=PTCDA_MO_89, OrbitalName=HOMO-11, OrbitalEnergy=-9.759, Occupation=2, Symmetry=au
CubeName=PTCDA_MO_90, OrbitalName=HOMO-10, OrbitalEnergy=-9.081, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_91, OrbitalName=HOMO-9, OrbitalEnergy=-8.991, Occupation=2, Symmetry=b1u
CubeName=PTCDA_MO_92, OrbitalName=HOMO-8, OrbitalEnergy=-8.591, Occupation=2, Symmetry=b2u
CubeName=PTCDA_MO_93, OrbitalName=HOMO-7, OrbitalEnergy=-8.567, Occupation=2, Symmetry=ag
CubeName=PTCDA_MO_94, OrbitalName=HOMO-6, OrbitalEnergy=-8.213, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_95, OrbitalName=HOMO-5, OrbitalEnergy=-8.109, Occupation=2, Symmetry=b2g
CubeName=PTCDA_MO_96, OrbitalName=HOMO-4, OrbitalEnergy=-8.098, Occupation=2, Symmetry=b1u
CubeName=PTCDA_MO_97, OrbitalName=HOMO-3, OrbitalEnergy=-7.957, Occupation=2, Symmetry=b1g
CubeName=PTCDA_MO_98, OrbitalName=HOMO-2, OrbitalEnergy=-7.952, Occupation=2, Symmetry=b3u
CubeName=PTCDA_MO_99, OrbitalName=HOMO-1, OrbitalEnergy=-7.935, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_100, OrbitalName=HOMO, OrbitalEnergy=-6.469, Occupation=2, Symmetry=au
CubeName=PTCDA_MO_101, OrbitalName=LUMO, OrbitalEnergy=-3.912, Occupation=0, Symmetry=b2g
CubeName=PTCDA_MO_102, OrbitalName=LUMO+1, OrbitalEnergy=-2.297, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_103, OrbitalName=LUMO+2, OrbitalEnergy=-2.280, Occupation=0, Symmetry=au
CubeName=PTCDA_MO_104, OrbitalName=LUMO+3, OrbitalEnergy=-1.738, Occupation=0, Symmetry=b1u
moleculeID=395
ShortName=PTCDA, FullName=perylenetetracarboxylic-dianhydride, Formula=C24H8O6, Orientation=yx, Charge=1, MagneticMoment=1, IP=12.00, EA=8.01, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=56, PathToCubefiles=OT-RSH/PTCDA/charge1mult2/
CubeName=PTCDA_MO_alpha_77, OrbitalName=HOMO-23alpha, OrbitalEnergy=-17.206, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_alpha_78, OrbitalName=HOMO-22alpha, OrbitalEnergy=-17.198, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_alpha_79, OrbitalName=HOMO-21alpha, OrbitalEnergy=-17.179, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_alpha_80, OrbitalName=HOMO-20alpha, OrbitalEnergy=-17.168, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_alpha_81, OrbitalName=HOMO-19alpha, OrbitalEnergy=-17.080, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_alpha_82, OrbitalName=HOMO-18alpha, OrbitalEnergy=-16.435, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_alpha_83, OrbitalName=HOMO-17alpha, OrbitalEnergy=-16.366, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_alpha_84, OrbitalName=HOMO-16alpha, OrbitalEnergy=-16.201, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_alpha_85, OrbitalName=HOMO-15alpha, OrbitalEnergy=-15.609, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_alpha_86, OrbitalName=HOMO-14alpha, OrbitalEnergy=-15.585, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_alpha_87, OrbitalName=HOMO-13alpha, OrbitalEnergy=-15.470, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_alpha_88, OrbitalName=HOMO-12alpha, OrbitalEnergy=-15.435, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_alpha_89, OrbitalName=HOMO-11alpha, OrbitalEnergy=-15.414, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_alpha_90, OrbitalName=HOMO-10alpha, OrbitalEnergy=-14.259, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_alpha_91, OrbitalName=HOMO-9alpha, OrbitalEnergy=-14.141, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_alpha_92, OrbitalName=HOMO-8alpha, OrbitalEnergy=-13.863, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_alpha_93, OrbitalName=HOMO-7alpha, OrbitalEnergy=-13.784, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_alpha_94, OrbitalName=HOMO-6alpha, OrbitalEnergy=-13.763, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_alpha_95, OrbitalName=HOMO-5alpha, OrbitalEnergy=-13.657, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_alpha_96, OrbitalName=HOMO-4alpha, OrbitalEnergy=-13.514, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_alpha_97, OrbitalName=HOMO-3alpha, OrbitalEnergy=-13.350, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_alpha_98, OrbitalName=HOMO-2alpha, OrbitalEnergy=-13.101, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_alpha_99, OrbitalName=HOMO-1alpha, OrbitalEnergy=-13.097, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_alpha_100, OrbitalName=HOMOalpha, OrbitalEnergy=-11.999, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_alpha_101, OrbitalName=LUMOalpha, OrbitalEnergy=-6.447, Occupation=0, Symmetry=b2g
CubeName=PTCDA_MO_alpha_102, OrbitalName=LUMO+1alpha, OrbitalEnergy=-4.477, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_alpha_103, OrbitalName=LUMO+2alpha, OrbitalEnergy=-4.351, Occupation=0, Symmetry=au
CubeName=PTCDA_MO_alpha_104, OrbitalName=LUMO+3alpha, OrbitalEnergy=-3.897, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_beta_76, OrbitalName=HOMO-23beta, OrbitalEnergy=-17.178, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_beta_77, OrbitalName=HOMO-22beta, OrbitalEnergy=-17.169, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_beta_78, OrbitalName=HOMO-21beta, OrbitalEnergy=-17.165, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_beta_79, OrbitalName=HOMO-20beta, OrbitalEnergy=-17.097, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_80, OrbitalName=HOMO-19beta, OrbitalEnergy=-16.952, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_beta_81, OrbitalName=HOMO-18beta, OrbitalEnergy=-16.863, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_beta_82, OrbitalName=HOMO-17beta, OrbitalEnergy=-16.436, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_beta_83, OrbitalName=HOMO-16beta, OrbitalEnergy=-16.180, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_beta_84, OrbitalName=HOMO-15beta, OrbitalEnergy=-16.135, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_beta_85, OrbitalName=HOMO-14beta, OrbitalEnergy=-15.572, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_beta_86, OrbitalName=HOMO-13beta, OrbitalEnergy=-15.435, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_beta_87, OrbitalName=HOMO-12beta, OrbitalEnergy=-15.405, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_beta_88, OrbitalName=HOMO-11beta, OrbitalEnergy=-15.381, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_beta_89, OrbitalName=HOMO-10beta, OrbitalEnergy=-15.099, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_beta_90, OrbitalName=HOMO-9beta, OrbitalEnergy=-14.083, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_91, OrbitalName=HOMO-8beta, OrbitalEnergy=-13.937, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_beta_92, OrbitalName=HOMO-7beta, OrbitalEnergy=-13.738, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_beta_93, OrbitalName=HOMO-6beta, OrbitalEnergy=-13.719, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_beta_94, OrbitalName=HOMO-5beta, OrbitalEnergy=-13.503, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_beta_95, OrbitalName=HOMO-4beta, OrbitalEnergy=-13.364, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_96, OrbitalName=HOMO-3beta, OrbitalEnergy=-13.218, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_97, OrbitalName=HOMO-2beta, OrbitalEnergy=-13.078, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_beta_98, OrbitalName=HOMO-1beta, OrbitalEnergy=-13.048, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_beta_99, OrbitalName=HOMObeta, OrbitalEnergy=-13.044, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_beta_100, OrbitalName=LUMObeta, OrbitalEnergy=-8.008, Occupation=0, Symmetry=au
CubeName=PTCDA_MO_beta_101, OrbitalName=LUMO+1beta, OrbitalEnergy=-5.870, Occupation=0, Symmetry=b2g
CubeName=PTCDA_MO_beta_102, OrbitalName=LUMO+2beta, OrbitalEnergy=-4.311, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_beta_103, OrbitalName=LUMO+3beta, OrbitalEnergy=-4.183, Occupation=0, Symmetry=au
moleculeID=396
ShortName=PTCDA, FullName=perylenetetracarboxylic-dianhydride, Formula=C24H8O6, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.99, EA=2.69, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=28, PathToCubefiles=OT-RSH/PTCDA/charge0mult1/
CubeName=PTCDA_MO_77, OrbitalName=HOMO-23, OrbitalEnergy=-13.671, Occupation=2, Symmetry=b1g
CubeName=PTCDA_MO_78, OrbitalName=HOMO-22, OrbitalEnergy=-13.661, Occupation=2, Symmetry=au
CubeName=PTCDA_MO_79, OrbitalName=HOMO-21, OrbitalEnergy=-13.603, Occupation=2, Symmetry=b2u
CubeName=PTCDA_MO_80, OrbitalName=HOMO-20, OrbitalEnergy=-13.568, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_81, OrbitalName=HOMO-19, OrbitalEnergy=-13.516, Occupation=2, Symmetry=b3u
CubeName=PTCDA_MO_82, OrbitalName=HOMO-18, OrbitalEnergy=-12.952, Occupation=2, Symmetry=ag
CubeName=PTCDA_MO_83, OrbitalName=HOMO-17, OrbitalEnergy=-12.638, Occupation=2, Symmetry=b2g
CubeName=PTCDA_MO_84, OrbitalName=HOMO-16, OrbitalEnergy=-12.559, Occupation=2, Symmetry=b3u
CubeName=PTCDA_MO_85, OrbitalName=HOMO-15, OrbitalEnergy=-12.277, Occupation=2, Symmetry=b2u
CubeName=PTCDA_MO_86, OrbitalName=HOMO-14, OrbitalEnergy=-11.970, Occupation=2, Symmetry=ag
CubeName=PTCDA_MO_87, OrbitalName=HOMO-13, OrbitalEnergy=-11.876, Occupation=2, Symmetry=b1u
CubeName=PTCDA_MO_88, OrbitalName=HOMO-12, OrbitalEnergy=-11.747, Occupation=2, Symmetry=b1g
CubeName=PTCDA_MO_89, OrbitalName=HOMO-11, OrbitalEnergy=-11.745, Occupation=2, Symmetry=au
CubeName=PTCDA_MO_90, OrbitalName=HOMO-10, OrbitalEnergy=-10.967, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_91, OrbitalName=HOMO-9, OrbitalEnergy=-10.876, Occupation=2, Symmetry=b1u
CubeName=PTCDA_MO_92, OrbitalName=HOMO-8, OrbitalEnergy=-10.482, Occupation=2, Symmetry=b2u
CubeName=PTCDA_MO_93, OrbitalName=HOMO-7, OrbitalEnergy=-10.443, Occupation=2, Symmetry=ag
CubeName=PTCDA_MO_94, OrbitalName=HOMO-6, OrbitalEnergy=-10.015, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_95, OrbitalName=HOMO-5, OrbitalEnergy=-9.899, Occupation=2, Symmetry=b2g
CubeName=PTCDA_MO_96, OrbitalName=HOMO-4, OrbitalEnergy=-9.843, Occupation=2, Symmetry=b1u
CubeName=PTCDA_MO_97, OrbitalName=HOMO-3, OrbitalEnergy=-9.834, Occupation=2, Symmetry=b1g
CubeName=PTCDA_MO_98, OrbitalName=HOMO-2, OrbitalEnergy=-9.829, Occupation=2, Symmetry=b3u
CubeName=PTCDA_MO_99, OrbitalName=HOMO-1, OrbitalEnergy=-9.715, Occupation=2, Symmetry=b3g
CubeName=PTCDA_MO_100, OrbitalName=HOMO, OrbitalEnergy=-7.992, Occupation=2, Symmetry=au
CubeName=PTCDA_MO_101, OrbitalName=LUMO, OrbitalEnergy=-2.692, Occupation=0, Symmetry=b2g
CubeName=PTCDA_MO_102, OrbitalName=LUMO+1, OrbitalEnergy=-0.808, Occupation=0, Symmetry=au
CubeName=PTCDA_MO_103, OrbitalName=LUMO+2, OrbitalEnergy=-0.804, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_104, OrbitalName=LUMO+3, OrbitalEnergy=-0.252, Occupation=0, Symmetry=b1u
moleculeID=397
ShortName=PTCDA, FullName=perylenetetracarboxylic-dianhydride, Formula=C24H8O6, Orientation=yx, Charge=-1, MagneticMoment=1, IP=2.62, EA=-1.02, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=56, PathToCubefiles=OT-RSH/PTCDA/charge-1mult2/
CubeName=PTCDA_MO_alpha_78, OrbitalName=HOMO-23alpha, OrbitalEnergy=-10.155, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_alpha_79, OrbitalName=HOMO-22alpha, OrbitalEnergy=-10.105, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_alpha_80, OrbitalName=HOMO-21alpha, OrbitalEnergy=-10.048, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_alpha_81, OrbitalName=HOMO-20alpha, OrbitalEnergy=-9.903, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_alpha_82, OrbitalName=HOMO-19alpha, OrbitalEnergy=-9.555, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_alpha_83, OrbitalName=HOMO-18alpha, OrbitalEnergy=-9.180, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_alpha_84, OrbitalName=HOMO-17alpha, OrbitalEnergy=-9.003, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_alpha_85, OrbitalName=HOMO-16alpha, OrbitalEnergy=-8.944, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_alpha_86, OrbitalName=HOMO-15alpha, OrbitalEnergy=-8.485, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_alpha_87, OrbitalName=HOMO-14alpha, OrbitalEnergy=-8.386, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_alpha_88, OrbitalName=HOMO-13alpha, OrbitalEnergy=-8.320, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_alpha_89, OrbitalName=HOMO-12alpha, OrbitalEnergy=-8.150, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_alpha_90, OrbitalName=HOMO-11alpha, OrbitalEnergy=-7.825, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_alpha_91, OrbitalName=HOMO-10alpha, OrbitalEnergy=-7.750, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_alpha_92, OrbitalName=HOMO-9alpha, OrbitalEnergy=-7.191, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_alpha_93, OrbitalName=HOMO-8alpha, OrbitalEnergy=-7.126, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_alpha_94, OrbitalName=HOMO-7alpha, OrbitalEnergy=-6.584, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_alpha_95, OrbitalName=HOMO-6alpha, OrbitalEnergy=-6.579, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_alpha_96, OrbitalName=HOMO-5alpha, OrbitalEnergy=-6.542, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_alpha_97, OrbitalName=HOMO-4alpha, OrbitalEnergy=-6.540, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_alpha_98, OrbitalName=HOMO-3alpha, OrbitalEnergy=-6.524, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_alpha_99, OrbitalName=HOMO-2alpha, OrbitalEnergy=-6.219, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_alpha_100, OrbitalName=HOMO-1alpha, OrbitalEnergy=-4.798, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_alpha_101, OrbitalName=HOMOalpha, OrbitalEnergy=-2.618, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_alpha_102, OrbitalName=LUMOalpha, OrbitalEnergy=2.220, Occupation=0, Symmetry=au
CubeName=PTCDA_MO_alpha_103, OrbitalName=LUMO+1alpha, OrbitalEnergy=2.383, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_alpha_104, OrbitalName=LUMO+2alpha, OrbitalEnergy=3.314, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_alpha_105, OrbitalName=LUMO+3alpha, OrbitalEnergy=3.820, Occupation=0, Symmetry=b3g
CubeName=PTCDA_MO_beta_77, OrbitalName=HOMO-23beta, OrbitalEnergy=-10.255, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_beta_78, OrbitalName=HOMO-22beta, OrbitalEnergy=-10.123, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_beta_79, OrbitalName=HOMO-21beta, OrbitalEnergy=-10.086, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_beta_80, OrbitalName=HOMO-20beta, OrbitalEnergy=-9.994, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_81, OrbitalName=HOMO-19beta, OrbitalEnergy=-9.868, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_beta_82, OrbitalName=HOMO-18beta, OrbitalEnergy=-9.548, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_beta_83, OrbitalName=HOMO-17beta, OrbitalEnergy=-8.986, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_beta_84, OrbitalName=HOMO-16beta, OrbitalEnergy=-8.954, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_beta_85, OrbitalName=HOMO-15beta, OrbitalEnergy=-8.929, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_beta_86, OrbitalName=HOMO-14beta, OrbitalEnergy=-8.460, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_beta_87, OrbitalName=HOMO-13beta, OrbitalEnergy=-8.257, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_beta_88, OrbitalName=HOMO-12beta, OrbitalEnergy=-8.134, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_beta_89, OrbitalName=HOMO-11beta, OrbitalEnergy=-8.113, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_beta_90, OrbitalName=HOMO-10beta, OrbitalEnergy=-7.688, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_91, OrbitalName=HOMO-9beta, OrbitalEnergy=-7.560, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_beta_92, OrbitalName=HOMO-8beta, OrbitalEnergy=-7.154, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_beta_93, OrbitalName=HOMO-7beta, OrbitalEnergy=-7.089, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_beta_94, OrbitalName=HOMO-6beta, OrbitalEnergy=-6.541, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_beta_95, OrbitalName=HOMO-5beta, OrbitalEnergy=-6.537, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_beta_96, OrbitalName=HOMO-4beta, OrbitalEnergy=-6.318, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_97, OrbitalName=HOMO-3beta, OrbitalEnergy=-6.231, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_beta_98, OrbitalName=HOMO-2beta, OrbitalEnergy=-6.210, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_beta_99, OrbitalName=HOMO-1beta, OrbitalEnergy=-6.114, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_100, OrbitalName=HOMObeta, OrbitalEnergy=-4.258, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_beta_101, OrbitalName=LUMObeta, OrbitalEnergy=1.017, Occupation=0, Symmetry=b2g
CubeName=PTCDA_MO_beta_102, OrbitalName=LUMO+1beta, OrbitalEnergy=2.756, Occupation=0, Symmetry=au
CubeName=PTCDA_MO_beta_103, OrbitalName=LUMO+2beta, OrbitalEnergy=2.801, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_beta_104, OrbitalName=LUMO+3beta, OrbitalEnergy=3.319, Occupation=0, Symmetry=b1u
moleculeID=398
ShortName=PTCDA, FullName=perylenetetracarboxylic-dianhydride, Formula=C24H8O6, Orientation=yx, Charge=-1, MagneticMoment=1, IP=1.27, EA=0.24, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=56, PathToCubefiles=B3LYP/PTCDA/charge-1mult2/
CubeName=PTCDA_MO_alpha_78, OrbitalName=HOMO-23alpha, OrbitalEnergy=-8.311, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_alpha_79, OrbitalName=HOMO-22alpha, OrbitalEnergy=-8.262, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_alpha_80, OrbitalName=HOMO-21alpha, OrbitalEnergy=-8.073, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_alpha_81, OrbitalName=HOMO-20alpha, OrbitalEnergy=-8.006, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_alpha_82, OrbitalName=HOMO-19alpha, OrbitalEnergy=-7.644, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_alpha_83, OrbitalName=HOMO-18alpha, OrbitalEnergy=-7.221, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_alpha_84, OrbitalName=HOMO-17alpha, OrbitalEnergy=-7.156, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_alpha_85, OrbitalName=HOMO-16alpha, OrbitalEnergy=-7.040, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_alpha_86, OrbitalName=HOMO-15alpha, OrbitalEnergy=-6.640, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_alpha_87, OrbitalName=HOMO-14alpha, OrbitalEnergy=-6.445, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_alpha_88, OrbitalName=HOMO-13alpha, OrbitalEnergy=-6.420, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_alpha_89, OrbitalName=HOMO-12alpha, OrbitalEnergy=-6.326, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_alpha_90, OrbitalName=HOMO-11alpha, OrbitalEnergy=-5.899, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_alpha_91, OrbitalName=HOMO-10alpha, OrbitalEnergy=-5.814, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_alpha_92, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.287, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_alpha_93, OrbitalName=HOMO-8alpha, OrbitalEnergy=-5.245, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_alpha_94, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.711, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_alpha_95, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.685, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_alpha_96, OrbitalName=HOMO-5alpha, OrbitalEnergy=-4.682, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_alpha_97, OrbitalName=HOMO-4alpha, OrbitalEnergy=-4.680, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_alpha_98, OrbitalName=HOMO-3alpha, OrbitalEnergy=-4.656, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_alpha_99, OrbitalName=HOMO-2alpha, OrbitalEnergy=-4.439, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_alpha_100, OrbitalName=HOMO-1alpha, OrbitalEnergy=-3.101, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_alpha_101, OrbitalName=HOMOalpha, OrbitalEnergy=-1.271, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_alpha_102, OrbitalName=LUMOalpha, OrbitalEnergy=1.001, Occupation=0, Symmetry=au
CubeName=PTCDA_MO_alpha_103, OrbitalName=LUMO+1alpha, OrbitalEnergy=1.052, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_alpha_104, OrbitalName=LUMO+2alpha, OrbitalEnergy=1.801, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_alpha_105, OrbitalName=LUMO+3alpha, OrbitalEnergy=2.293, Occupation=0, Symmetry=b3g
CubeName=PTCDA_MO_beta_77, OrbitalName=HOMO-23beta, OrbitalEnergy=-8.244, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_beta_78, OrbitalName=HOMO-22beta, OrbitalEnergy=-8.227, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_beta_79, OrbitalName=HOMO-21beta, OrbitalEnergy=-8.212, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_beta_80, OrbitalName=HOMO-20beta, OrbitalEnergy=-8.040, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_beta_81, OrbitalName=HOMO-19beta, OrbitalEnergy=-7.940, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_82, OrbitalName=HOMO-18beta, OrbitalEnergy=-7.635, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_beta_83, OrbitalName=HOMO-17beta, OrbitalEnergy=-7.204, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_beta_84, OrbitalName=HOMO-16beta, OrbitalEnergy=-7.026, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_beta_85, OrbitalName=HOMO-15beta, OrbitalEnergy=-6.959, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_beta_86, OrbitalName=HOMO-14beta, OrbitalEnergy=-6.616, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_beta_87, OrbitalName=HOMO-13beta, OrbitalEnergy=-6.404, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_beta_88, OrbitalName=HOMO-12beta, OrbitalEnergy=-6.320, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_beta_89, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.137, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_beta_90, OrbitalName=HOMO-10beta, OrbitalEnergy=-5.779, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_91, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.655, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_beta_92, OrbitalName=HOMO-8beta, OrbitalEnergy=-5.252, Occupation=1, Symmetry=b2u
CubeName=PTCDA_MO_beta_93, OrbitalName=HOMO-7beta, OrbitalEnergy=-5.211, Occupation=1, Symmetry=ag
CubeName=PTCDA_MO_beta_94, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.646, Occupation=1, Symmetry=b1g
CubeName=PTCDA_MO_beta_95, OrbitalName=HOMO-5beta, OrbitalEnergy=-4.641, Occupation=1, Symmetry=b3u
CubeName=PTCDA_MO_beta_96, OrbitalName=HOMO-4beta, OrbitalEnergy=-4.532, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_97, OrbitalName=HOMO-3beta, OrbitalEnergy=-4.485, Occupation=1, Symmetry=b1u
CubeName=PTCDA_MO_beta_98, OrbitalName=HOMO-2beta, OrbitalEnergy=-4.434, Occupation=1, Symmetry=b2g
CubeName=PTCDA_MO_beta_99, OrbitalName=HOMO-1beta, OrbitalEnergy=-4.332, Occupation=1, Symmetry=b3g
CubeName=PTCDA_MO_beta_100, OrbitalName=HOMObeta, OrbitalEnergy=-2.770, Occupation=1, Symmetry=au
CubeName=PTCDA_MO_beta_101, OrbitalName=LUMObeta, OrbitalEnergy=-0.241, Occupation=0, Symmetry=b2g
CubeName=PTCDA_MO_beta_102, OrbitalName=LUMO+1beta, OrbitalEnergy=1.292, Occupation=0, Symmetry=au
CubeName=PTCDA_MO_beta_103, OrbitalName=LUMO+2beta, OrbitalEnergy=1.302, Occupation=0, Symmetry=b1u
CubeName=PTCDA_MO_beta_104, OrbitalName=LUMO+3beta, OrbitalEnergy=1.843, Occupation=0, Symmetry=b1u
moleculeID=399
ShortName=Q, FullName=quaterrylene, Formula=C40H20, Orientation=yx, Charge=0, MagneticMoment=0, IP=4.39, EA=2.54, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/Q/charge0mult1/
CubeName=Q_MO_119, OrbitalName=HOMO-11, OrbitalEnergy=-8.439, Occupation=2, Symmetry=b1g
CubeName=Q_MO_120, OrbitalName=HOMO-10, OrbitalEnergy=-8.169, Occupation=2, Symmetry=b3g
CubeName=Q_MO_121, OrbitalName=HOMO-9, OrbitalEnergy=-7.390, Occupation=2, Symmetry=b2g
CubeName=Q_MO_122, OrbitalName=HOMO-8, OrbitalEnergy=-7.183, Occupation=2, Symmetry=b1u
CubeName=Q_MO_123, OrbitalName=HOMO-7, OrbitalEnergy=-6.861, Occupation=2, Symmetry=b1u
CubeName=Q_MO_124, OrbitalName=HOMO-6, OrbitalEnergy=-6.762, Occupation=2, Symmetry=b3g
CubeName=Q_MO_125, OrbitalName=HOMO-5, OrbitalEnergy=-6.648, Occupation=2, Symmetry=b1u
CubeName=Q_MO_126, OrbitalName=HOMO-4, OrbitalEnergy=-6.604, Occupation=2, Symmetry=b3g
CubeName=Q_MO_127, OrbitalName=HOMO-3, OrbitalEnergy=-6.522, Occupation=2, Symmetry=au
CubeName=Q_MO_128, OrbitalName=HOMO-2, OrbitalEnergy=-6.320, Occupation=2, Symmetry=b3g
CubeName=Q_MO_129, OrbitalName=HOMO-1, OrbitalEnergy=-5.502, Occupation=2, Symmetry=b2g
CubeName=Q_MO_130, OrbitalName=HOMO, OrbitalEnergy=-4.390, Occupation=2, Symmetry=au
CubeName=Q_MO_131, OrbitalName=LUMO, OrbitalEnergy=-2.536, Occupation=0, Symmetry=b2g
CubeName=Q_MO_132, OrbitalName=LUMO+1, OrbitalEnergy=-1.418, Occupation=0, Symmetry=au
CubeName=Q_MO_133, OrbitalName=LUMO+2, OrbitalEnergy=-0.832, Occupation=0, Symmetry=b1u
CubeName=Q_MO_134, OrbitalName=LUMO+3, OrbitalEnergy=-0.622, Occupation=0, Symmetry=b1u
moleculeID=400
ShortName=2A, FullName=naphthalene, Formula=C10H8, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.79, EA=0.96, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=38, PathToCubefiles=B3LYP/2A/charge0mult1/
CubeName=2A_MO_1, OrbitalName=HOMO-33, OrbitalEnergy=-277.435, Occupation=2, Symmetry=ag
CubeName=2A_MO_2, OrbitalName=HOMO-32, OrbitalEnergy=-277.424, Occupation=2, Symmetry=b3u
CubeName=2A_MO_3, OrbitalName=HOMO-31, OrbitalEnergy=-277.274, Occupation=2, Symmetry=b2u
CubeName=2A_MO_4, OrbitalName=HOMO-30, OrbitalEnergy=-277.273, Occupation=2, Symmetry=ag
CubeName=2A_MO_5, OrbitalName=HOMO-29, OrbitalEnergy=-277.263, Occupation=2, Symmetry=b1g
CubeName=2A_MO_6, OrbitalName=HOMO-28, OrbitalEnergy=-277.263, Occupation=2, Symmetry=b3u
CubeName=2A_MO_7, OrbitalName=HOMO-27, OrbitalEnergy=-277.247, Occupation=2, Symmetry=b2u
CubeName=2A_MO_8, OrbitalName=HOMO-26, OrbitalEnergy=-277.246, Occupation=2, Symmetry=ag
CubeName=2A_MO_9, OrbitalName=HOMO-25, OrbitalEnergy=-277.245, Occupation=2, Symmetry=b1g
CubeName=2A_MO_10, OrbitalName=HOMO-24, OrbitalEnergy=-277.244, Occupation=2, Symmetry=b3u
CubeName=2A_MO_11, OrbitalName=HOMO-23, OrbitalEnergy=-23.634, Occupation=2, Symmetry=ag
CubeName=2A_MO_12, OrbitalName=HOMO-22, OrbitalEnergy=-22.208, Occupation=2, Symmetry=b2u
CubeName=2A_MO_13, OrbitalName=HOMO-21, OrbitalEnergy=-20.927, Occupation=2, Symmetry=b3u
CubeName=2A_MO_14, OrbitalName=HOMO-20, OrbitalEnergy=-20.041, Occupation=2, Symmetry=ag
CubeName=2A_MO_15, OrbitalName=HOMO-19, OrbitalEnergy=-19.457, Occupation=2, Symmetry=b1g
CubeName=2A_MO_16, OrbitalName=HOMO-18, OrbitalEnergy=-16.924, Occupation=2, Symmetry=b2u
CubeName=2A_MO_17, OrbitalName=HOMO-17, OrbitalEnergy=-16.526, Occupation=2, Symmetry=b3u
CubeName=2A_MO_18, OrbitalName=HOMO-16, OrbitalEnergy=-16.116, Occupation=2, Symmetry=ag
CubeName=2A_MO_19, OrbitalName=HOMO-15, OrbitalEnergy=-13.902, Occupation=2, Symmetry=b2u
CubeName=2A_MO_20, OrbitalName=HOMO-14, OrbitalEnergy=-13.827, Occupation=2, Symmetry=b1g
CubeName=2A_MO_21, OrbitalName=HOMO-13, OrbitalEnergy=-13.322, Occupation=2, Symmetry=ag
CubeName=2A_MO_22, OrbitalName=HOMO-12, OrbitalEnergy=-12.136, Occupation=2, Symmetry=b3u
CubeName=2A_MO_23, OrbitalName=HOMO-11, OrbitalEnergy=-11.871, Occupation=2, Symmetry=ag
CubeName=2A_MO_24, OrbitalName=HOMO-10, OrbitalEnergy=-11.287, Occupation=2, Symmetry=b1g
CubeName=2A_MO_25, OrbitalName=HOMO-9, OrbitalEnergy=-11.206, Occupation=2, Symmetry=b2u
CubeName=2A_MO_26, OrbitalName=HOMO-8, OrbitalEnergy=-10.835, Occupation=2, Symmetry=b3u
CubeName=2A_MO_27, OrbitalName=HOMO-7, OrbitalEnergy=-10.488, Occupation=2, Symmetry=b1u
CubeName=2A_MO_28, OrbitalName=HOMO-6, OrbitalEnergy=-9.977, Occupation=2, Symmetry=b2u
CubeName=2A_MO_29, OrbitalName=HOMO-5, OrbitalEnergy=-9.132, Occupation=2, Symmetry=b1g
CubeName=2A_MO_30, OrbitalName=HOMO-4, OrbitalEnergy=-8.924, Occupation=2, Symmetry=ag
CubeName=2A_MO_31, OrbitalName=HOMO-3, OrbitalEnergy=-8.791, Occupation=2, Symmetry=b3g
CubeName=2A_MO_32, OrbitalName=HOMO-2, OrbitalEnergy=-7.651, Occupation=2, Symmetry=b2g
CubeName=2A_MO_33, OrbitalName=HOMO-1, OrbitalEnergy=-6.537, Occupation=2, Symmetry=b1u
CubeName=2A_MO_34, OrbitalName=HOMO, OrbitalEnergy=-5.787, Occupation=2, Symmetry=au
CubeName=2A_MO_35, OrbitalName=LUMO, OrbitalEnergy=-0.959, Occupation=0, Symmetry=b3g
CubeName=2A_MO_36, OrbitalName=LUMO+1, OrbitalEnergy=-0.147, Occupation=0, Symmetry=b2g
CubeName=2A_MO_37, OrbitalName=LUMO+2, OrbitalEnergy=0.977, Occupation=0, Symmetry=b1u
CubeName=2A_MO_38, OrbitalName=LUMO+3, OrbitalEnergy=2.587, Occupation=0, Symmetry=ag
moleculeID=401
ShortName=2A, FullName=naphthalene, Formula=C10H8, Orientation=yx, Charge=1, MagneticMoment=1, IP=11.43, EA=9.59, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=76, PathToCubefiles=B3LYP/2A/charge1mult2/
CubeName=2A_MO_alpha_1, OrbitalName=HOMO-33alpha, OrbitalEnergy=-282.949, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_2, OrbitalName=HOMO-32alpha, OrbitalEnergy=-282.948, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_3, OrbitalName=HOMO-31alpha, OrbitalEnergy=-282.948, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_4, OrbitalName=HOMO-30alpha, OrbitalEnergy=-282.948, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_5, OrbitalName=HOMO-29alpha, OrbitalEnergy=-282.658, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_6, OrbitalName=HOMO-28alpha, OrbitalEnergy=-282.647, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_7, OrbitalName=HOMO-27alpha, OrbitalEnergy=-282.572, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_8, OrbitalName=HOMO-26alpha, OrbitalEnergy=-282.572, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_9, OrbitalName=HOMO-25alpha, OrbitalEnergy=-282.559, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_10, OrbitalName=HOMO-24alpha, OrbitalEnergy=-282.559, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_11, OrbitalName=HOMO-23alpha, OrbitalEnergy=-29.066, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_12, OrbitalName=HOMO-22alpha, OrbitalEnergy=-27.653, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_13, OrbitalName=HOMO-21alpha, OrbitalEnergy=-26.403, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_14, OrbitalName=HOMO-20alpha, OrbitalEnergy=-25.264, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_15, OrbitalName=HOMO-19alpha, OrbitalEnergy=-24.977, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_16, OrbitalName=HOMO-18alpha, OrbitalEnergy=-22.138, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_17, OrbitalName=HOMO-17alpha, OrbitalEnergy=-21.822, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_18, OrbitalName=HOMO-16alpha, OrbitalEnergy=-21.357, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_19, OrbitalName=HOMO-15alpha, OrbitalEnergy=-19.092, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_20, OrbitalName=HOMO-14alpha, OrbitalEnergy=-18.938, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_21, OrbitalName=HOMO-13alpha, OrbitalEnergy=-18.512, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_22, OrbitalName=HOMO-12alpha, OrbitalEnergy=-17.281, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_23, OrbitalName=HOMO-11alpha, OrbitalEnergy=-17.033, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_24, OrbitalName=HOMO-10alpha, OrbitalEnergy=-16.537, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_25, OrbitalName=HOMO-9alpha, OrbitalEnergy=-16.533, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_26, OrbitalName=HOMO-8alpha, OrbitalEnergy=-15.877, Occupation=1, Symmetry=b1u
CubeName=2A_MO_alpha_27, OrbitalName=HOMO-7alpha, OrbitalEnergy=-15.876, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_28, OrbitalName=HOMO-6alpha, OrbitalEnergy=-15.061, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_29, OrbitalName=HOMO-5alpha, OrbitalEnergy=-14.346, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_30, OrbitalName=HOMO-4alpha, OrbitalEnergy=-14.189, Occupation=1, Symmetry=b3g
CubeName=2A_MO_alpha_31, OrbitalName=HOMO-3alpha, OrbitalEnergy=-14.044, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_32, OrbitalName=HOMO-2alpha, OrbitalEnergy=-13.202, Occupation=1, Symmetry=b2g
CubeName=2A_MO_alpha_33, OrbitalName=HOMO-1alpha, OrbitalEnergy=-11.689, Occupation=1, Symmetry=b1u
CubeName=2A_MO_alpha_34, OrbitalName=HOMOalpha, OrbitalEnergy=-11.428, Occupation=1, Symmetry=au
CubeName=2A_MO_alpha_35, OrbitalName=LUMOalpha, OrbitalEnergy=-6.446, Occupation=0, Symmetry=b3g
CubeName=2A_MO_alpha_36, OrbitalName=LUMO+1alpha, OrbitalEnergy=-5.320, Occupation=0, Symmetry=b2g
CubeName=2A_MO_alpha_37, OrbitalName=LUMO+2alpha, OrbitalEnergy=-4.440, Occupation=0, Symmetry=b1u
CubeName=2A_MO_alpha_38, OrbitalName=LUMO+3alpha, OrbitalEnergy=-2.499, Occupation=0, Symmetry=au
CubeName=2A_MO_beta_1, OrbitalName=HOMO-32beta, OrbitalEnergy=-282.854, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_2, OrbitalName=HOMO-31beta, OrbitalEnergy=-282.854, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_3, OrbitalName=HOMO-30beta, OrbitalEnergy=-282.853, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_4, OrbitalName=HOMO-29beta, OrbitalEnergy=-282.853, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_5, OrbitalName=HOMO-28beta, OrbitalEnergy=-282.682, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_6, OrbitalName=HOMO-27beta, OrbitalEnergy=-282.671, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_7, OrbitalName=HOMO-26beta, OrbitalEnergy=-282.554, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_8, OrbitalName=HOMO-25beta, OrbitalEnergy=-282.554, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_9, OrbitalName=HOMO-24beta, OrbitalEnergy=-282.540, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_10, OrbitalName=HOMO-23beta, OrbitalEnergy=-282.540, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_11, OrbitalName=HOMO-22beta, OrbitalEnergy=-28.941, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_12, OrbitalName=HOMO-21beta, OrbitalEnergy=-27.469, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_13, OrbitalName=HOMO-20beta, OrbitalEnergy=-26.177, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_14, OrbitalName=HOMO-19beta, OrbitalEnergy=-25.235, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_15, OrbitalName=HOMO-18beta, OrbitalEnergy=-24.665, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_16, OrbitalName=HOMO-17beta, OrbitalEnergy=-22.022, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_17, OrbitalName=HOMO-16beta, OrbitalEnergy=-21.729, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_18, OrbitalName=HOMO-15beta, OrbitalEnergy=-21.248, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_19, OrbitalName=HOMO-14beta, OrbitalEnergy=-19.022, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_20, OrbitalName=HOMO-13beta, OrbitalEnergy=-18.831, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_21, OrbitalName=HOMO-12beta, OrbitalEnergy=-18.452, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_22, OrbitalName=HOMO-11beta, OrbitalEnergy=-17.219, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_23, OrbitalName=HOMO-10beta, OrbitalEnergy=-17.013, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_24, OrbitalName=HOMO-9beta, OrbitalEnergy=-16.463, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_25, OrbitalName=HOMO-8beta, OrbitalEnergy=-16.460, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_26, OrbitalName=HOMO-7beta, OrbitalEnergy=-15.809, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_27, OrbitalName=HOMO-6beta, OrbitalEnergy=-15.527, Occupation=1, Symmetry=b1u
CubeName=2A_MO_beta_28, OrbitalName=HOMO-5beta, OrbitalEnergy=-15.036, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_29, OrbitalName=HOMO-4beta, OrbitalEnergy=-14.282, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_30, OrbitalName=HOMO-3beta, OrbitalEnergy=-14.024, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_31, OrbitalName=HOMO-2beta, OrbitalEnergy=-13.643, Occupation=1, Symmetry=b3g
CubeName=2A_MO_beta_32, OrbitalName=HOMO-1beta, OrbitalEnergy=-12.449, Occupation=1, Symmetry=b2g
CubeName=2A_MO_beta_33, OrbitalName=HOMObeta, OrbitalEnergy=-11.646, Occupation=1, Symmetry=b1u
CubeName=2A_MO_beta_34, OrbitalName=LUMObeta, OrbitalEnergy=-9.589, Occupation=0, Symmetry=au
CubeName=2A_MO_beta_35, OrbitalName=LUMO+1beta, OrbitalEnergy=-5.787, Occupation=0, Symmetry=b3g
CubeName=2A_MO_beta_36, OrbitalName=LUMO+2beta, OrbitalEnergy=-5.098, Occupation=0, Symmetry=b2g
CubeName=2A_MO_beta_37, OrbitalName=LUMO+3beta, OrbitalEnergy=-3.937, Occupation=0, Symmetry=b1u
moleculeID=402
ShortName=2A, FullName=naphthalene, Formula=C10H8, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-2.75, EA=-4.48, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=78, PathToCubefiles=B3LYP/2A/charge-1mult2/
CubeName=2A_MO_alpha_1, OrbitalName=HOMO-34alpha, OrbitalEnergy=-272.280, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_2, OrbitalName=HOMO-33alpha, OrbitalEnergy=-272.269, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_3, OrbitalName=HOMO-32alpha, OrbitalEnergy=-272.086, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_4, OrbitalName=HOMO-31alpha, OrbitalEnergy=-272.086, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_5, OrbitalName=HOMO-30alpha, OrbitalEnergy=-272.073, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_6, OrbitalName=HOMO-29alpha, OrbitalEnergy=-272.073, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_7, OrbitalName=HOMO-28alpha, OrbitalEnergy=-271.734, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_8, OrbitalName=HOMO-27alpha, OrbitalEnergy=-271.734, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_9, OrbitalName=HOMO-26alpha, OrbitalEnergy=-271.734, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_10, OrbitalName=HOMO-25alpha, OrbitalEnergy=-271.734, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_11, OrbitalName=HOMO-24alpha, OrbitalEnergy=-18.426, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_12, OrbitalName=HOMO-23alpha, OrbitalEnergy=-17.059, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_13, OrbitalName=HOMO-22alpha, OrbitalEnergy=-15.763, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_14, OrbitalName=HOMO-21alpha, OrbitalEnergy=-14.935, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_15, OrbitalName=HOMO-20alpha, OrbitalEnergy=-14.362, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_16, OrbitalName=HOMO-19alpha, OrbitalEnergy=-11.902, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_17, OrbitalName=HOMO-18alpha, OrbitalEnergy=-11.447, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_18, OrbitalName=HOMO-17alpha, OrbitalEnergy=-11.064, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_19, OrbitalName=HOMO-16alpha, OrbitalEnergy=-8.925, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_20, OrbitalName=HOMO-15alpha, OrbitalEnergy=-8.891, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_21, OrbitalName=HOMO-14alpha, OrbitalEnergy=-8.293, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_22, OrbitalName=HOMO-13alpha, OrbitalEnergy=-7.148, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_23, OrbitalName=HOMO-12alpha, OrbitalEnergy=-6.786, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_24, OrbitalName=HOMO-11alpha, OrbitalEnergy=-6.220, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_25, OrbitalName=HOMO-10alpha, OrbitalEnergy=-6.046, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_26, OrbitalName=HOMO-9alpha, OrbitalEnergy=-5.924, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_27, OrbitalName=HOMO-8alpha, OrbitalEnergy=-5.480, Occupation=1, Symmetry=b1u
CubeName=2A_MO_alpha_28, OrbitalName=HOMO-7alpha, OrbitalEnergy=-4.977, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_29, OrbitalName=HOMO-6alpha, OrbitalEnergy=-4.052, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_30, OrbitalName=HOMO-5alpha, OrbitalEnergy=-3.921, Occupation=1, Symmetry=b3g
CubeName=2A_MO_alpha_31, OrbitalName=HOMO-4alpha, OrbitalEnergy=-3.895, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_32, OrbitalName=HOMO-3alpha, OrbitalEnergy=-2.731, Occupation=1, Symmetry=b2g
CubeName=2A_MO_alpha_33, OrbitalName=HOMO-2alpha, OrbitalEnergy=-1.644, Occupation=1, Symmetry=b1u
CubeName=2A_MO_alpha_34, OrbitalName=HOMO-1alpha, OrbitalEnergy=-0.984, Occupation=1, Symmetry=au
CubeName=2A_MO_alpha_35, OrbitalName=HOMOalpha, OrbitalEnergy=2.753, Occupation=1, Symmetry=b3g
CubeName=2A_MO_alpha_36, OrbitalName=LUMOalpha, OrbitalEnergy=4.866, Occupation=0, Symmetry=b2g
CubeName=2A_MO_alpha_37, OrbitalName=LUMO+1alpha, OrbitalEnergy=5.689, Occupation=0, Symmetry=b1u
CubeName=2A_MO_alpha_38, OrbitalName=LUMO+2alpha, OrbitalEnergy=6.870, Occupation=0, Symmetry=ag
CubeName=2A_MO_alpha_39, OrbitalName=LUMO+3alpha, OrbitalEnergy=7.313, Occupation=0, Symmetry=b2u
CubeName=2A_MO_beta_1, OrbitalName=HOMO-33beta, OrbitalEnergy=-272.305, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_2, OrbitalName=HOMO-32beta, OrbitalEnergy=-272.293, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_3, OrbitalName=HOMO-31beta, OrbitalEnergy=-272.064, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_4, OrbitalName=HOMO-30beta, OrbitalEnergy=-272.064, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_5, OrbitalName=HOMO-29beta, OrbitalEnergy=-272.051, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_6, OrbitalName=HOMO-28beta, OrbitalEnergy=-272.051, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_7, OrbitalName=HOMO-27beta, OrbitalEnergy=-271.643, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_8, OrbitalName=HOMO-26beta, OrbitalEnergy=-271.643, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_9, OrbitalName=HOMO-25beta, OrbitalEnergy=-271.643, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_10, OrbitalName=HOMO-24beta, OrbitalEnergy=-271.643, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_11, OrbitalName=HOMO-23beta, OrbitalEnergy=-18.329, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_12, OrbitalName=HOMO-22beta, OrbitalEnergy=-16.922, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_13, OrbitalName=HOMO-21beta, OrbitalEnergy=-15.591, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_14, OrbitalName=HOMO-20beta, OrbitalEnergy=-14.860, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_15, OrbitalName=HOMO-19beta, OrbitalEnergy=-14.197, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_16, OrbitalName=HOMO-18beta, OrbitalEnergy=-11.694, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_17, OrbitalName=HOMO-17beta, OrbitalEnergy=-11.416, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_18, OrbitalName=HOMO-16beta, OrbitalEnergy=-10.946, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_19, OrbitalName=HOMO-15beta, OrbitalEnergy=-8.829, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_20, OrbitalName=HOMO-14beta, OrbitalEnergy=-8.806, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_21, OrbitalName=HOMO-13beta, OrbitalEnergy=-8.252, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_22, OrbitalName=HOMO-12beta, OrbitalEnergy=-7.091, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_23, OrbitalName=HOMO-11beta, OrbitalEnergy=-6.748, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_24, OrbitalName=HOMO-10beta, OrbitalEnergy=-6.162, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_25, OrbitalName=HOMO-9beta, OrbitalEnergy=-5.996, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_26, OrbitalName=HOMO-8beta, OrbitalEnergy=-5.882, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_27, OrbitalName=HOMO-7beta, OrbitalEnergy=-5.215, Occupation=1, Symmetry=b1u
CubeName=2A_MO_beta_28, OrbitalName=HOMO-6beta, OrbitalEnergy=-4.920, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_29, OrbitalName=HOMO-5beta, OrbitalEnergy=-3.997, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_30, OrbitalName=HOMO-4beta, OrbitalEnergy=-3.868, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_31, OrbitalName=HOMO-3beta, OrbitalEnergy=-3.526, Occupation=1, Symmetry=b3g
CubeName=2A_MO_beta_32, OrbitalName=HOMO-2beta, OrbitalEnergy=-2.255, Occupation=1, Symmetry=b2g
CubeName=2A_MO_beta_33, OrbitalName=HOMO-1beta, OrbitalEnergy=-1.411, Occupation=1, Symmetry=b1u
CubeName=2A_MO_beta_34, OrbitalName=HOMObeta, OrbitalEnergy=-0.380, Occupation=1, Symmetry=au
CubeName=2A_MO_beta_35, OrbitalName=LUMObeta, OrbitalEnergy=4.483, Occupation=0, Symmetry=b3g
CubeName=2A_MO_beta_36, OrbitalName=LUMO+1beta, OrbitalEnergy=4.922, Occupation=0, Symmetry=b2g
CubeName=2A_MO_beta_37, OrbitalName=LUMO+2beta, OrbitalEnergy=6.299, Occupation=0, Symmetry=b1u
CubeName=2A_MO_beta_38, OrbitalName=LUMO+3beta, OrbitalEnergy=6.896, Occupation=0, Symmetry=ag
moleculeID=403
ShortName=2A, FullName=naphthalene, Formula=C10H8, Orientation=yx, Charge=0, MagneticMoment=0, IP=7.85, EA=-0.76, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=38, PathToCubefiles=OT-RSH/2A/charge0mult1/
CubeName=2A_MO_1, OrbitalName=HOMO-33, OrbitalEnergy=-281.200, Occupation=2, Symmetry=ag
CubeName=2A_MO_2, OrbitalName=HOMO-32, OrbitalEnergy=-281.187, Occupation=2, Symmetry=b3u
CubeName=2A_MO_3, OrbitalName=HOMO-31, OrbitalEnergy=-280.991, Occupation=2, Symmetry=b2u
CubeName=2A_MO_4, OrbitalName=HOMO-30, OrbitalEnergy=-280.991, Occupation=2, Symmetry=ag
CubeName=2A_MO_5, OrbitalName=HOMO-29, OrbitalEnergy=-280.984, Occupation=2, Symmetry=b1g
CubeName=2A_MO_6, OrbitalName=HOMO-28, OrbitalEnergy=-280.983, Occupation=2, Symmetry=b3u
CubeName=2A_MO_7, OrbitalName=HOMO-27, OrbitalEnergy=-280.970, Occupation=2, Symmetry=b2u
CubeName=2A_MO_8, OrbitalName=HOMO-26, OrbitalEnergy=-280.970, Occupation=2, Symmetry=ag
CubeName=2A_MO_9, OrbitalName=HOMO-25, OrbitalEnergy=-280.965, Occupation=2, Symmetry=b1g
CubeName=2A_MO_10, OrbitalName=HOMO-24, OrbitalEnergy=-280.964, Occupation=2, Symmetry=b3u
CubeName=2A_MO_11, OrbitalName=HOMO-23, OrbitalEnergy=-26.820, Occupation=2, Symmetry=ag
CubeName=2A_MO_12, OrbitalName=HOMO-22, OrbitalEnergy=-25.337, Occupation=2, Symmetry=b2u
CubeName=2A_MO_13, OrbitalName=HOMO-21, OrbitalEnergy=-24.000, Occupation=2, Symmetry=b3u
CubeName=2A_MO_14, OrbitalName=HOMO-20, OrbitalEnergy=-23.067, Occupation=2, Symmetry=ag
CubeName=2A_MO_15, OrbitalName=HOMO-19, OrbitalEnergy=-22.451, Occupation=2, Symmetry=b1g
CubeName=2A_MO_16, OrbitalName=HOMO-18, OrbitalEnergy=-19.780, Occupation=2, Symmetry=b2u
CubeName=2A_MO_17, OrbitalName=HOMO-17, OrbitalEnergy=-19.364, Occupation=2, Symmetry=b3u
CubeName=2A_MO_18, OrbitalName=HOMO-16, OrbitalEnergy=-18.935, Occupation=2, Symmetry=ag
CubeName=2A_MO_19, OrbitalName=HOMO-15, OrbitalEnergy=-16.610, Occupation=2, Symmetry=b2u
CubeName=2A_MO_20, OrbitalName=HOMO-14, OrbitalEnergy=-16.496, Occupation=2, Symmetry=b1g
CubeName=2A_MO_21, OrbitalName=HOMO-13, OrbitalEnergy=-15.982, Occupation=2, Symmetry=ag
CubeName=2A_MO_22, OrbitalName=HOMO-12, OrbitalEnergy=-14.687, Occupation=2, Symmetry=b3u
CubeName=2A_MO_23, OrbitalName=HOMO-11, OrbitalEnergy=-14.420, Occupation=2, Symmetry=ag
CubeName=2A_MO_24, OrbitalName=HOMO-10, OrbitalEnergy=-13.758, Occupation=2, Symmetry=b1g
CubeName=2A_MO_25, OrbitalName=HOMO-9, OrbitalEnergy=-13.693, Occupation=2, Symmetry=b2u
CubeName=2A_MO_26, OrbitalName=HOMO-8, OrbitalEnergy=-13.283, Occupation=2, Symmetry=b3u
CubeName=2A_MO_27, OrbitalName=HOMO-7, OrbitalEnergy=-13.192, Occupation=2, Symmetry=b1u
CubeName=2A_MO_28, OrbitalName=HOMO-6, OrbitalEnergy=-12.363, Occupation=2, Symmetry=b2u
CubeName=2A_MO_29, OrbitalName=HOMO-5, OrbitalEnergy=-11.447, Occupation=2, Symmetry=b1g
CubeName=2A_MO_30, OrbitalName=HOMO-4, OrbitalEnergy=-11.336, Occupation=2, Symmetry=b3g
CubeName=2A_MO_31, OrbitalName=HOMO-3, OrbitalEnergy=-11.214, Occupation=2, Symmetry=ag
CubeName=2A_MO_32, OrbitalName=HOMO-2, OrbitalEnergy=-10.035, Occupation=2, Symmetry=b2g
CubeName=2A_MO_33, OrbitalName=HOMO-1, OrbitalEnergy=-8.649, Occupation=2, Symmetry=b1u
CubeName=2A_MO_34, OrbitalName=HOMO, OrbitalEnergy=-7.855, Occupation=2, Symmetry=au
CubeName=2A_MO_35, OrbitalName=LUMO, OrbitalEnergy=0.765, Occupation=0, Symmetry=b3g
CubeName=2A_MO_36, OrbitalName=LUMO+1, OrbitalEnergy=1.607, Occupation=0, Symmetry=b2g
CubeName=2A_MO_37, OrbitalName=LUMO+2, OrbitalEnergy=2.978, Occupation=0, Symmetry=b1u
CubeName=2A_MO_38, OrbitalName=LUMO+3, OrbitalEnergy=4.712, Occupation=0, Symmetry=ag
moleculeID=404
ShortName=2A, FullName=naphthalene, Formula=C10H8, Orientation=yx, Charge=1, MagneticMoment=1, IP=13.61, EA=7.97, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=76, PathToCubefiles=OT-RSH/2A/charge1mult2/
CubeName=2A_MO_alpha_1, OrbitalName=HOMO-33alpha, OrbitalEnergy=-286.698, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_2, OrbitalName=HOMO-32alpha, OrbitalEnergy=-286.698, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_3, OrbitalName=HOMO-31alpha, OrbitalEnergy=-286.698, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_4, OrbitalName=HOMO-30alpha, OrbitalEnergy=-286.698, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_5, OrbitalName=HOMO-29alpha, OrbitalEnergy=-286.338, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_6, OrbitalName=HOMO-28alpha, OrbitalEnergy=-286.326, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_7, OrbitalName=HOMO-27alpha, OrbitalEnergy=-286.270, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_8, OrbitalName=HOMO-26alpha, OrbitalEnergy=-286.270, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_9, OrbitalName=HOMO-25alpha, OrbitalEnergy=-286.257, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_10, OrbitalName=HOMO-24alpha, OrbitalEnergy=-286.257, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_11, OrbitalName=HOMO-23alpha, OrbitalEnergy=-32.238, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_12, OrbitalName=HOMO-22alpha, OrbitalEnergy=-30.791, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_13, OrbitalName=HOMO-21alpha, OrbitalEnergy=-29.481, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_14, OrbitalName=HOMO-20alpha, OrbitalEnergy=-28.260, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_15, OrbitalName=HOMO-19alpha, OrbitalEnergy=-28.008, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_16, OrbitalName=HOMO-18alpha, OrbitalEnergy=-24.985, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_17, OrbitalName=HOMO-17alpha, OrbitalEnergy=-24.653, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_18, OrbitalName=HOMO-16alpha, OrbitalEnergy=-24.177, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_19, OrbitalName=HOMO-15alpha, OrbitalEnergy=-21.813, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_20, OrbitalName=HOMO-14alpha, OrbitalEnergy=-21.609, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_21, OrbitalName=HOMO-13alpha, OrbitalEnergy=-21.168, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_22, OrbitalName=HOMO-12alpha, OrbitalEnergy=-19.839, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_23, OrbitalName=HOMO-11alpha, OrbitalEnergy=-19.565, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_24, OrbitalName=HOMO-10alpha, OrbitalEnergy=-19.024, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_25, OrbitalName=HOMO-9alpha, OrbitalEnergy=-19.014, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_26, OrbitalName=HOMO-8alpha, OrbitalEnergy=-18.577, Occupation=1, Symmetry=b1u
CubeName=2A_MO_alpha_27, OrbitalName=HOMO-7alpha, OrbitalEnergy=-18.332, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_28, OrbitalName=HOMO-6alpha, OrbitalEnergy=-17.445, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_29, OrbitalName=HOMO-5alpha, OrbitalEnergy=-16.760, Occupation=1, Symmetry=b3g
CubeName=2A_MO_alpha_30, OrbitalName=HOMO-4alpha, OrbitalEnergy=-16.658, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_31, OrbitalName=HOMO-3alpha, OrbitalEnergy=-16.323, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_32, OrbitalName=HOMO-2alpha, OrbitalEnergy=-15.632, Occupation=1, Symmetry=b2g
CubeName=2A_MO_alpha_33, OrbitalName=HOMO-1alpha, OrbitalEnergy=-13.715, Occupation=1, Symmetry=b1u
CubeName=2A_MO_alpha_34, OrbitalName=HOMOalpha, OrbitalEnergy=-13.611, Occupation=1, Symmetry=au
CubeName=2A_MO_alpha_35, OrbitalName=LUMOalpha, OrbitalEnergy=-4.769, Occupation=0, Symmetry=b3g
CubeName=2A_MO_alpha_36, OrbitalName=LUMO+1alpha, OrbitalEnergy=-3.492, Occupation=0, Symmetry=b2g
CubeName=2A_MO_alpha_37, OrbitalName=LUMO+2alpha, OrbitalEnergy=-2.450, Occupation=0, Symmetry=b1u
CubeName=2A_MO_alpha_38, OrbitalName=LUMO+3alpha, OrbitalEnergy=-0.296, Occupation=0, Symmetry=au
CubeName=2A_MO_beta_1, OrbitalName=HOMO-32beta, OrbitalEnergy=-286.587, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_2, OrbitalName=HOMO-31beta, OrbitalEnergy=-286.586, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_3, OrbitalName=HOMO-30beta, OrbitalEnergy=-286.586, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_4, OrbitalName=HOMO-29beta, OrbitalEnergy=-286.586, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_5, OrbitalName=HOMO-28beta, OrbitalEnergy=-286.376, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_6, OrbitalName=HOMO-27beta, OrbitalEnergy=-286.364, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_7, OrbitalName=HOMO-26beta, OrbitalEnergy=-286.255, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_8, OrbitalName=HOMO-25beta, OrbitalEnergy=-286.255, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_9, OrbitalName=HOMO-24beta, OrbitalEnergy=-286.241, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_10, OrbitalName=HOMO-23beta, OrbitalEnergy=-286.241, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_11, OrbitalName=HOMO-22beta, OrbitalEnergy=-32.100, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_12, OrbitalName=HOMO-21beta, OrbitalEnergy=-30.577, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_13, OrbitalName=HOMO-20beta, OrbitalEnergy=-29.215, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_14, OrbitalName=HOMO-19beta, OrbitalEnergy=-28.252, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_15, OrbitalName=HOMO-18beta, OrbitalEnergy=-27.593, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_16, OrbitalName=HOMO-17beta, OrbitalEnergy=-24.860, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_17, OrbitalName=HOMO-16beta, OrbitalEnergy=-24.555, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_18, OrbitalName=HOMO-15beta, OrbitalEnergy=-24.048, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_19, OrbitalName=HOMO-14beta, OrbitalEnergy=-21.724, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_20, OrbitalName=HOMO-13beta, OrbitalEnergy=-21.489, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_21, OrbitalName=HOMO-12beta, OrbitalEnergy=-21.110, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_22, OrbitalName=HOMO-11beta, OrbitalEnergy=-19.771, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_23, OrbitalName=HOMO-10beta, OrbitalEnergy=-19.546, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_24, OrbitalName=HOMO-9beta, OrbitalEnergy=-18.944, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_25, OrbitalName=HOMO-8beta, OrbitalEnergy=-18.934, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_26, OrbitalName=HOMO-7beta, OrbitalEnergy=-18.259, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_27, OrbitalName=HOMO-6beta, OrbitalEnergy=-18.136, Occupation=1, Symmetry=b1u
CubeName=2A_MO_beta_28, OrbitalName=HOMO-5beta, OrbitalEnergy=-17.422, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_29, OrbitalName=HOMO-4beta, OrbitalEnergy=-16.592, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_30, OrbitalName=HOMO-3beta, OrbitalEnergy=-16.306, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_31, OrbitalName=HOMO-2beta, OrbitalEnergy=-15.930, Occupation=1, Symmetry=b3g
CubeName=2A_MO_beta_32, OrbitalName=HOMO-1beta, OrbitalEnergy=-14.421, Occupation=1, Symmetry=b2g
CubeName=2A_MO_beta_33, OrbitalName=HOMObeta, OrbitalEnergy=-13.798, Occupation=1, Symmetry=b1u
CubeName=2A_MO_beta_34, OrbitalName=LUMObeta, OrbitalEnergy=-7.975, Occupation=0, Symmetry=au
CubeName=2A_MO_beta_35, OrbitalName=LUMO+1beta, OrbitalEnergy=-3.817, Occupation=0, Symmetry=b3g
CubeName=2A_MO_beta_36, OrbitalName=LUMO+2beta, OrbitalEnergy=-3.114, Occupation=0, Symmetry=b2g
CubeName=2A_MO_beta_37, OrbitalName=LUMO+3beta, OrbitalEnergy=-1.827, Occupation=0, Symmetry=b1u
moleculeID=405
ShortName=2A, FullName=naphthalene, Formula=C10H8, Orientation=yx, Charge=-1, MagneticMoment=1, IP=-0.87, EA=-6.29, BasisSet=6-31G*, XC-functional=OT-RSH
NumberOfOrbitals=78, PathToCubefiles=OT-RSH/2A/charge-1mult2/
CubeName=2A_MO_alpha_1, OrbitalName=HOMO-34alpha, OrbitalEnergy=-276.114, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_2, OrbitalName=HOMO-33alpha, OrbitalEnergy=-276.102, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_3, OrbitalName=HOMO-32alpha, OrbitalEnergy=-275.818, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_4, OrbitalName=HOMO-31alpha, OrbitalEnergy=-275.818, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_5, OrbitalName=HOMO-30alpha, OrbitalEnergy=-275.804, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_6, OrbitalName=HOMO-29alpha, OrbitalEnergy=-275.804, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_7, OrbitalName=HOMO-28alpha, OrbitalEnergy=-275.459, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_8, OrbitalName=HOMO-27alpha, OrbitalEnergy=-275.458, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_9, OrbitalName=HOMO-26alpha, OrbitalEnergy=-275.458, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_10, OrbitalName=HOMO-25alpha, OrbitalEnergy=-275.458, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_11, OrbitalName=HOMO-24alpha, OrbitalEnergy=-21.635, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_12, OrbitalName=HOMO-23alpha, OrbitalEnergy=-20.202, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_13, OrbitalName=HOMO-22alpha, OrbitalEnergy=-18.856, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_14, OrbitalName=HOMO-21alpha, OrbitalEnergy=-17.979, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_15, OrbitalName=HOMO-20alpha, OrbitalEnergy=-17.375, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_16, OrbitalName=HOMO-19alpha, OrbitalEnergy=-14.814, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_17, OrbitalName=HOMO-18alpha, OrbitalEnergy=-14.290, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_18, OrbitalName=HOMO-17alpha, OrbitalEnergy=-13.905, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_19, OrbitalName=HOMO-16alpha, OrbitalEnergy=-11.605, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_20, OrbitalName=HOMO-15alpha, OrbitalEnergy=-11.605, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_21, OrbitalName=HOMO-14alpha, OrbitalEnergy=-10.958, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_22, OrbitalName=HOMO-13alpha, OrbitalEnergy=-9.700, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_23, OrbitalName=HOMO-12alpha, OrbitalEnergy=-9.354, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_24, OrbitalName=HOMO-11alpha, OrbitalEnergy=-8.691, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_25, OrbitalName=HOMO-10alpha, OrbitalEnergy=-8.549, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_26, OrbitalName=HOMO-9alpha, OrbitalEnergy=-8.376, Occupation=1, Symmetry=b3u
CubeName=2A_MO_alpha_27, OrbitalName=HOMO-8alpha, OrbitalEnergy=-8.219, Occupation=1, Symmetry=b1u
CubeName=2A_MO_alpha_28, OrbitalName=HOMO-7alpha, OrbitalEnergy=-7.363, Occupation=1, Symmetry=b2u
CubeName=2A_MO_alpha_29, OrbitalName=HOMO-6alpha, OrbitalEnergy=-6.566, Occupation=1, Symmetry=b3g
CubeName=2A_MO_alpha_30, OrbitalName=HOMO-5alpha, OrbitalEnergy=-6.381, Occupation=1, Symmetry=b1g
CubeName=2A_MO_alpha_31, OrbitalName=HOMO-4alpha, OrbitalEnergy=-6.193, Occupation=1, Symmetry=ag
CubeName=2A_MO_alpha_32, OrbitalName=HOMO-3alpha, OrbitalEnergy=-5.196, Occupation=1, Symmetry=b2g
CubeName=2A_MO_alpha_33, OrbitalName=HOMO-2alpha, OrbitalEnergy=-3.984, Occupation=1, Symmetry=b1u
CubeName=2A_MO_alpha_34, OrbitalName=HOMO-1alpha, OrbitalEnergy=-3.272, Occupation=1, Symmetry=au
CubeName=2A_MO_alpha_35, OrbitalName=HOMOalpha, OrbitalEnergy=0.869, Occupation=1, Symmetry=b3g
CubeName=2A_MO_alpha_36, OrbitalName=LUMOalpha, OrbitalEnergy=6.651, Occupation=0, Symmetry=b2g
CubeName=2A_MO_alpha_37, OrbitalName=LUMO+1alpha, OrbitalEnergy=7.357, Occupation=0, Symmetry=b1u
CubeName=2A_MO_alpha_38, OrbitalName=LUMO+2alpha, OrbitalEnergy=8.982, Occupation=0, Symmetry=ag
CubeName=2A_MO_alpha_39, OrbitalName=LUMO+3alpha, OrbitalEnergy=9.449, Occupation=0, Symmetry=au
CubeName=2A_MO_beta_1, OrbitalName=HOMO-33beta, OrbitalEnergy=-276.152, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_2, OrbitalName=HOMO-32beta, OrbitalEnergy=-276.140, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_3, OrbitalName=HOMO-31beta, OrbitalEnergy=-275.799, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_4, OrbitalName=HOMO-30beta, OrbitalEnergy=-275.799, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_5, OrbitalName=HOMO-29beta, OrbitalEnergy=-275.785, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_6, OrbitalName=HOMO-28beta, OrbitalEnergy=-275.785, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_7, OrbitalName=HOMO-27beta, OrbitalEnergy=-275.353, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_8, OrbitalName=HOMO-26beta, OrbitalEnergy=-275.352, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_9, OrbitalName=HOMO-25beta, OrbitalEnergy=-275.352, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_10, OrbitalName=HOMO-24beta, OrbitalEnergy=-275.352, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_11, OrbitalName=HOMO-23beta, OrbitalEnergy=-21.538, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_12, OrbitalName=HOMO-22beta, OrbitalEnergy=-20.052, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_13, OrbitalName=HOMO-21beta, OrbitalEnergy=-18.658, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_14, OrbitalName=HOMO-20beta, OrbitalEnergy=-17.907, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_15, OrbitalName=HOMO-19beta, OrbitalEnergy=-17.187, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_16, OrbitalName=HOMO-18beta, OrbitalEnergy=-14.535, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_17, OrbitalName=HOMO-17beta, OrbitalEnergy=-14.269, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_18, OrbitalName=HOMO-16beta, OrbitalEnergy=-13.770, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_19, OrbitalName=HOMO-15beta, OrbitalEnergy=-11.533, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_20, OrbitalName=HOMO-14beta, OrbitalEnergy=-11.464, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_21, OrbitalName=HOMO-13beta, OrbitalEnergy=-10.909, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_22, OrbitalName=HOMO-12beta, OrbitalEnergy=-9.636, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_23, OrbitalName=HOMO-11beta, OrbitalEnergy=-9.320, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_24, OrbitalName=HOMO-10beta, OrbitalEnergy=-8.624, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_25, OrbitalName=HOMO-9beta, OrbitalEnergy=-8.494, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_26, OrbitalName=HOMO-8beta, OrbitalEnergy=-8.330, Occupation=1, Symmetry=b3u
CubeName=2A_MO_beta_27, OrbitalName=HOMO-7beta, OrbitalEnergy=-7.936, Occupation=1, Symmetry=b1u
CubeName=2A_MO_beta_28, OrbitalName=HOMO-6beta, OrbitalEnergy=-7.302, Occupation=1, Symmetry=b2u
CubeName=2A_MO_beta_29, OrbitalName=HOMO-5beta, OrbitalEnergy=-6.319, Occupation=1, Symmetry=b1g
CubeName=2A_MO_beta_30, OrbitalName=HOMO-4beta, OrbitalEnergy=-6.169, Occupation=1, Symmetry=ag
CubeName=2A_MO_beta_31, OrbitalName=HOMO-3beta, OrbitalEnergy=-6.060, Occupation=1, Symmetry=b3g
CubeName=2A_MO_beta_32, OrbitalName=HOMO-2beta, OrbitalEnergy=-4.603, Occupation=1, Symmetry=b2g
CubeName=2A_MO_beta_33, OrbitalName=HOMO-1beta, OrbitalEnergy=-3.589, Occupation=1, Symmetry=b1u
CubeName=2A_MO_beta_34, OrbitalName=HOMObeta, OrbitalEnergy=-2.391, Occupation=1, Symmetry=au
CubeName=2A_MO_beta_35, OrbitalName=LUMObeta, OrbitalEnergy=6.286, Occupation=0, Symmetry=b3g
CubeName=2A_MO_beta_36, OrbitalName=LUMO+1beta, OrbitalEnergy=6.603, Occupation=0, Symmetry=b2g
CubeName=2A_MO_beta_37, OrbitalName=LUMO+2beta, OrbitalEnergy=8.306, Occupation=0, Symmetry=b1u
CubeName=2A_MO_beta_38, OrbitalName=LUMO+3beta, OrbitalEnergy=9.009, Occupation=0, Symmetry=ag
moleculeID=406
ShortName=bisanthene, FullName=bisanthene, Formula=C28H14, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.00, EA=3.01, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=67, PathToCubefiles=PBE/bisanthene/charge0mult1/
CubeName=bisanthene_MO_29, OrbitalName=HOMO-62, OrbitalEnergy=-22.341, Occupation=2, Symmetry=ag
CubeName=bisanthene_MO_30, OrbitalName=HOMO-61, OrbitalEnergy=-21.599, Occupation=2, Symmetry=b3u
CubeName=bisanthene_MO_31, OrbitalName=HOMO-60, OrbitalEnergy=-21.484, Occupation=2, Symmetry=b2u
CubeName=bisanthene_MO_32, OrbitalName=HOMO-59, OrbitalEnergy=-20.820, Occupation=2, Symmetry=b1g
CubeName=bisanthene_MO_33, OrbitalName=HOMO-58, OrbitalEnergy=-20.238, Occupation=2, Symmetry=ag
CubeName=bisanthene_MO_34, OrbitalName=HOMO-57, OrbitalEnergy=-20.106, Occupation=2, Symmetry=ag
CubeName=bisanthene_MO_35, OrbitalName=HOMO-56, OrbitalEnergy=-19.574, Occupation=2, Symmetry=b3u
CubeName=bisanthene_MO_36, OrbitalName=HOMO-55, OrbitalEnergy=-19.307, Occupation=2, Symmetry=b2u
CubeName=bisanthene_MO_37, OrbitalName=HOMO-54, OrbitalEnergy=-18.548, Occupation=2, Symmetry=b3u
CubeName=bisanthene_MO_38, OrbitalName=HOMO-53, OrbitalEnergy=-18.398, Occupation=2, Symmetry=b2u
CubeName=bisanthene_MO_39, OrbitalName=HOMO-52, OrbitalEnergy=-18.063, Occupation=2, Symmetry=ag
CubeName=bisanthene_MO_40, OrbitalName=HOMO-51, OrbitalEnergy=-18.047, Occupation=2, Symmetry=b1g
CubeName=bisanthene_MO_41, OrbitalName=HOMO-50, OrbitalEnergy=-17.762, Occupation=2, Symmetry=b1g
CubeName=bisanthene_MO_42, OrbitalName=HOMO-49, OrbitalEnergy=-16.592, Occupation=2, Symmetry=b3u
CubeName=bisanthene_MO_43, OrbitalName=HOMO-48, OrbitalEnergy=-16.220, Occupation=2, Symmetry=ag
CubeName=bisanthene_MO_44, OrbitalName=HOMO-47, OrbitalEnergy=-15.657, Occupation=2, Symmetry=b2u
CubeName=bisanthene_MO_45, OrbitalName=HOMO-46, OrbitalEnergy=-15.449, Occupation=2, Symmetry=b3u
CubeName=bisanthene_MO_46, OrbitalName=HOMO-45, OrbitalEnergy=-15.442, Occupation=2, Symmetry=ag
CubeName=bisanthene_MO_47, OrbitalName=HOMO-44, OrbitalEnergy=-15.090, Occupation=2, Symmetry=b2u
CubeName=bisanthene_MO_48, OrbitalName=HOMO-43, OrbitalEnergy=-14.560, Occupation=2, Symmetry=b1g
CubeName=bisanthene_MO_49, OrbitalName=HOMO-42, OrbitalEnergy=-13.686, Occupation=2, Symmetry=ag
CubeName=bisanthene_MO_50, OrbitalName=HOMO-41, OrbitalEnergy=-13.682, Occupation=2, Symmetry=b1g
CubeName=bisanthene_MO_51, OrbitalName=HOMO-40, OrbitalEnergy=-13.335, Occupation=2, Symmetry=b3u
CubeName=bisanthene_MO_52, OrbitalName=HOMO-39, OrbitalEnergy=-13.092, Occupation=2, Symmetry=b2u
CubeName=bisanthene_MO_53, OrbitalName=HOMO-38, OrbitalEnergy=-12.790, Occupation=2, Symmetry=ag
CubeName=bisanthene_MO_54, OrbitalName=HOMO-37, OrbitalEnergy=-12.590, Occupation=2, Symmetry=b3u
CubeName=bisanthene_MO_55, OrbitalName=HOMO-36, OrbitalEnergy=-12.078, Occupation=2, Symmetry=b1g
CubeName=bisanthene_MO_56, OrbitalName=HOMO-35, OrbitalEnergy=-11.646, Occupation=2, Symmetry=b2u
CubeName=bisanthene_MO_57, OrbitalName=HOMO-34, OrbitalEnergy=-11.479, Occupation=2, Symmetry=ag
CubeName=bisanthene_MO_58, OrbitalName=HOMO-33, OrbitalEnergy=-11.313, Occupation=2, Symmetry=b3u
CubeName=bisanthene_MO_59, OrbitalName=HOMO-32, OrbitalEnergy=-11.241, Occupation=2, Symmetry=b2u
CubeName=bisanthene_MO_60, OrbitalName=HOMO-31, OrbitalEnergy=-10.934, Occupation=2, Symmetry=b3u
CubeName=bisanthene_MO_61, OrbitalName=HOMO-30, OrbitalEnergy=-10.869, Occupation=2, Symmetry=ag
CubeName=bisanthene_MO_62, OrbitalName=HOMO-29, OrbitalEnergy=-10.543, Occupation=2, Symmetry=b1g
CubeName=bisanthene_MO_63, OrbitalName=HOMO-28, OrbitalEnergy=-10.312, Occupation=2, Symmetry=b1u
CubeName=bisanthene_MO_64, OrbitalName=HOMO-27, OrbitalEnergy=-10.220, Occupation=2, Symmetry=b2u
CubeName=bisanthene_MO_65, OrbitalName=HOMO-26, OrbitalEnergy=-10.180, Occupation=2, Symmetry=b1g
CubeName=bisanthene_MO_66, OrbitalName=HOMO-25, OrbitalEnergy=-10.025, Occupation=2, Symmetry=b2u
CubeName=bisanthene_MO_67, OrbitalName=HOMO-24, OrbitalEnergy=-9.946, Occupation=2, Symmetry=ag
CubeName=bisanthene_MO_68, OrbitalName=HOMO-23, OrbitalEnergy=-9.557, Occupation=2, Symmetry=ag
CubeName=bisanthene_MO_69, OrbitalName=HOMO-22, OrbitalEnergy=-9.444, Occupation=2, Symmetry=b2g
CubeName=bisanthene_MO_70, OrbitalName=HOMO-21, OrbitalEnergy=-9.404, Occupation=2, Symmetry=b1g
CubeName=bisanthene_MO_71, OrbitalName=HOMO-20, OrbitalEnergy=-9.341, Occupation=2, Symmetry=b3g
CubeName=bisanthene_MO_72, OrbitalName=HOMO-19, OrbitalEnergy=-9.280, Occupation=2, Symmetry=ag
CubeName=bisanthene_MO_73, OrbitalName=HOMO-18, OrbitalEnergy=-9.195, Occupation=2, Symmetry=b3u
CubeName=bisanthene_MO_74, OrbitalName=HOMO-17, OrbitalEnergy=-8.745, Occupation=2, Symmetry=b3u
CubeName=bisanthene_MO_75, OrbitalName=HOMO-16, OrbitalEnergy=-8.659, Occupation=2, Symmetry=b1g
CubeName=bisanthene_MO_76, OrbitalName=HOMO-15, OrbitalEnergy=-8.529, Occupation=2, Symmetry=au
CubeName=bisanthene_MO_77, OrbitalName=HOMO-14, OrbitalEnergy=-8.409, Occupation=2, Symmetry=b3u
CubeName=bisanthene_MO_78, OrbitalName=HOMO-13, OrbitalEnergy=-8.223, Occupation=2, Symmetry=b2u
CubeName=bisanthene_MO_79, OrbitalName=HOMO-12, OrbitalEnergy=-8.102, Occupation=2, Symmetry=b2u
CubeName=bisanthene_MO_80, OrbitalName=HOMO-11, OrbitalEnergy=-7.971, Occupation=2, Symmetry=b1u
CubeName=bisanthene_MO_81, OrbitalName=HOMO-10, OrbitalEnergy=-7.866, Occupation=2, Symmetry=b1u
CubeName=bisanthene_MO_82, OrbitalName=HOMO-9, OrbitalEnergy=-7.365, Occupation=2, Symmetry=b1g
CubeName=bisanthene_MO_83, OrbitalName=HOMO-8, OrbitalEnergy=-7.244, Occupation=2, Symmetry=ag
CubeName=bisanthene_MO_84, OrbitalName=HOMO-7, OrbitalEnergy=-7.150, Occupation=2, Symmetry=b2g
CubeName=bisanthene_MO_85, OrbitalName=HOMO-6, OrbitalEnergy=-6.986, Occupation=2, Symmetry=b3g
CubeName=bisanthene_MO_86, OrbitalName=HOMO-5, OrbitalEnergy=-6.379, Occupation=2, Symmetry=b2g
CubeName=bisanthene_MO_87, OrbitalName=HOMO-4, OrbitalEnergy=-6.027, Occupation=2, Symmetry=b3g
CubeName=bisanthene_MO_88, OrbitalName=HOMO-3, OrbitalEnergy=-5.867, Occupation=2, Symmetry=au
CubeName=bisanthene_MO_89, OrbitalName=HOMO-2, OrbitalEnergy=-5.720, Occupation=2, Symmetry=b1u
CubeName=bisanthene_MO_90, OrbitalName=HOMO-1, OrbitalEnergy=-5.411, Occupation=2, Symmetry=au
CubeName=bisanthene_MO_91, OrbitalName=HOMO, OrbitalEnergy=-3.998, Occupation=2, Symmetry=b2g
CubeName=bisanthene_MO_92, OrbitalName=LUMO, OrbitalEnergy=-3.008, Occupation=0, Symmetry=b1u
CubeName=bisanthene_MO_93, OrbitalName=LUMO+1, OrbitalEnergy=-1.569, Occupation=0, Symmetry=b3g
CubeName=bisanthene_MO_94, OrbitalName=LUMO+2, OrbitalEnergy=-1.303, Occupation=0, Symmetry=b2g
CubeName=bisanthene_MO_95, OrbitalName=LUMO+3, OrbitalEnergy=-1.263, Occupation=0, Symmetry=b3g
moleculeID=407
ShortName=bisanthene+2Cu, FullName=bisanthene+2Cu, Formula=Cu2C28H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=3.58, EA=2.68, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=67, PathToCubefiles=PBE/bisanthene+2Cu/charge0mult1/
CubeName=bisanthene+2Cu_MO_57, OrbitalName=HOMO-62, OrbitalEnergy=-17.811, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_58, OrbitalName=HOMO-61, OrbitalEnergy=-17.760, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_59, OrbitalName=HOMO-60, OrbitalEnergy=-17.524, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_60, OrbitalName=HOMO-59, OrbitalEnergy=-16.227, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_61, OrbitalName=HOMO-58, OrbitalEnergy=-15.949, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_62, OrbitalName=HOMO-57, OrbitalEnergy=-15.428, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_63, OrbitalName=HOMO-56, OrbitalEnergy=-15.198, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_64, OrbitalName=HOMO-55, OrbitalEnergy=-14.978, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_65, OrbitalName=HOMO-54, OrbitalEnergy=-14.851, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_66, OrbitalName=HOMO-53, OrbitalEnergy=-14.333, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_67, OrbitalName=HOMO-52, OrbitalEnergy=-13.426, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_68, OrbitalName=HOMO-51, OrbitalEnergy=-13.412, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_69, OrbitalName=HOMO-50, OrbitalEnergy=-12.879, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_70, OrbitalName=HOMO-49, OrbitalEnergy=-12.835, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_71, OrbitalName=HOMO-48, OrbitalEnergy=-12.376, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_72, OrbitalName=HOMO-47, OrbitalEnergy=-12.236, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_73, OrbitalName=HOMO-46, OrbitalEnergy=-11.910, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_74, OrbitalName=HOMO-45, OrbitalEnergy=-11.399, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_75, OrbitalName=HOMO-44, OrbitalEnergy=-11.285, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_76, OrbitalName=HOMO-43, OrbitalEnergy=-11.014, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_77, OrbitalName=HOMO-42, OrbitalEnergy=-10.760, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_78, OrbitalName=HOMO-41, OrbitalEnergy=-10.606, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_79, OrbitalName=HOMO-40, OrbitalEnergy=-10.337, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_80, OrbitalName=HOMO-39, OrbitalEnergy=-10.316, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_81, OrbitalName=HOMO-38, OrbitalEnergy=-10.060, Occupation=2, Symmetry=b1u
CubeName=bisanthene+2Cu_MO_82, OrbitalName=HOMO-37, OrbitalEnergy=-10.032, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_83, OrbitalName=HOMO-36, OrbitalEnergy=-9.936, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_84, OrbitalName=HOMO-35, OrbitalEnergy=-9.770, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_85, OrbitalName=HOMO-34, OrbitalEnergy=-9.475, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_86, OrbitalName=HOMO-33, OrbitalEnergy=-9.228, Occupation=2, Symmetry=b3g
CubeName=bisanthene+2Cu_MO_87, OrbitalName=HOMO-32, OrbitalEnergy=-9.151, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_88, OrbitalName=HOMO-31, OrbitalEnergy=-9.095, Occupation=2, Symmetry=b2g
CubeName=bisanthene+2Cu_MO_89, OrbitalName=HOMO-30, OrbitalEnergy=-9.085, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_90, OrbitalName=HOMO-29, OrbitalEnergy=-8.706, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_91, OrbitalName=HOMO-28, OrbitalEnergy=-8.447, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_92, OrbitalName=HOMO-27, OrbitalEnergy=-8.411, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_93, OrbitalName=HOMO-26, OrbitalEnergy=-8.360, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_94, OrbitalName=HOMO-25, OrbitalEnergy=-8.294, Occupation=2, Symmetry=au
CubeName=bisanthene+2Cu_MO_95, OrbitalName=HOMO-24, OrbitalEnergy=-7.965, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_96, OrbitalName=HOMO-23, OrbitalEnergy=-7.901, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_97, OrbitalName=HOMO-22, OrbitalEnergy=-7.815, Occupation=2, Symmetry=b1u
CubeName=bisanthene+2Cu_MO_98, OrbitalName=HOMO-21, OrbitalEnergy=-7.648, Occupation=2, Symmetry=b1u
CubeName=bisanthene+2Cu_MO_99, OrbitalName=HOMO-20, OrbitalEnergy=-7.396, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_100, OrbitalName=HOMO-19, OrbitalEnergy=-7.122, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_101, OrbitalName=HOMO-18, OrbitalEnergy=-6.975, Occupation=2, Symmetry=b3g
CubeName=bisanthene+2Cu_MO_102, OrbitalName=HOMO-17, OrbitalEnergy=-6.754, Occupation=2, Symmetry=b2g
CubeName=bisanthene+2Cu_MO_103, OrbitalName=HOMO-16, OrbitalEnergy=-6.723, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_104, OrbitalName=HOMO-15, OrbitalEnergy=-6.291, Occupation=2, Symmetry=b3g
CubeName=bisanthene+2Cu_MO_105, OrbitalName=HOMO-14, OrbitalEnergy=-5.782, Occupation=2, Symmetry=b2g
CubeName=bisanthene+2Cu_MO_106, OrbitalName=HOMO-13, OrbitalEnergy=-5.705, Occupation=2, Symmetry=b1u
CubeName=bisanthene+2Cu_MO_107, OrbitalName=HOMO-12, OrbitalEnergy=-5.622, Occupation=2, Symmetry=au
CubeName=bisanthene+2Cu_MO_108, OrbitalName=HOMO-11, OrbitalEnergy=-5.173, Occupation=2, Symmetry=au
CubeName=bisanthene+2Cu_MO_109, OrbitalName=HOMO-10, OrbitalEnergy=-5.145, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_110, OrbitalName=HOMO-9, OrbitalEnergy=-5.143, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_111, OrbitalName=HOMO-8, OrbitalEnergy=-5.064, Occupation=2, Symmetry=b3g
CubeName=bisanthene+2Cu_MO_112, OrbitalName=HOMO-7, OrbitalEnergy=-4.862, Occupation=2, Symmetry=b1u
CubeName=bisanthene+2Cu_MO_113, OrbitalName=HOMO-6, OrbitalEnergy=-4.842, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_114, OrbitalName=HOMO-5, OrbitalEnergy=-4.841, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_115, OrbitalName=HOMO-4, OrbitalEnergy=-4.478, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_116, OrbitalName=HOMO-3, OrbitalEnergy=-4.476, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_117, OrbitalName=HOMO-2, OrbitalEnergy=-4.338, Occupation=2, Symmetry=b2g
CubeName=bisanthene+2Cu_MO_118, OrbitalName=HOMO-1, OrbitalEnergy=-4.332, Occupation=2, Symmetry=au
CubeName=bisanthene+2Cu_MO_119, OrbitalName=HOMO, OrbitalEnergy=-3.577, Occupation=2, Symmetry=b3g
CubeName=bisanthene+2Cu_MO_120, OrbitalName=LUMO, OrbitalEnergy=-2.680, Occupation=0, Symmetry=b1u
CubeName=bisanthene+2Cu_MO_121, OrbitalName=LUMO+1, OrbitalEnergy=-2.638, Occupation=0, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_122, OrbitalName=LUMO+2, OrbitalEnergy=-2.619, Occupation=0, Symmetry=ag
CubeName=bisanthene+2Cu_MO_123, OrbitalName=LUMO+3, OrbitalEnergy=-1.320, Occupation=0, Symmetry=b2g
moleculeID=408
ShortName=Mgporphin, FullName=Mg-porphine, Formula=MgC20H12N4, Orientation=yx, Charge=0, MagneticMoment=0, IP=5.14, EA=2.15, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=16, PathToCubefiles=B3LYP/Mgporphin/charge0mult1/
CubeName=Mgporphin_MO_75, OrbitalName=HOMO-11, OrbitalEnergy=-8.634, Occupation=2, Symmetry=bu
CubeName=Mgporphin_MO_76, OrbitalName=HOMO-10, OrbitalEnergy=-8.412, Occupation=2, Symmetry=eu+
CubeName=Mgporphin_MO_77, OrbitalName=HOMO-9, OrbitalEnergy=-8.412, Occupation=2, Symmetry=eu+
CubeName=Mgporphin_MO_78, OrbitalName=HOMO-8, OrbitalEnergy=-7.609, Occupation=2, Symmetry=bg
CubeName=Mgporphin_MO_79, OrbitalName=HOMO-7, OrbitalEnergy=-7.489, Occupation=2, Symmetry=eg+
CubeName=Mgporphin_MO_80, OrbitalName=HOMO-6, OrbitalEnergy=-7.489, Occupation=2, Symmetry=eg+
CubeName=Mgporphin_MO_81, OrbitalName=HOMO-5, OrbitalEnergy=-6.928, Occupation=2, Symmetry=au
CubeName=Mgporphin_MO_82, OrbitalName=HOMO-4, OrbitalEnergy=-6.624, Occupation=2, Symmetry=eg+
CubeName=Mgporphin_MO_83, OrbitalName=HOMO-3, OrbitalEnergy=-6.624, Occupation=2, Symmetry=eg+
CubeName=Mgporphin_MO_84, OrbitalName=HOMO-2, OrbitalEnergy=-6.536, Occupation=2, Symmetry=bu
CubeName=Mgporphin_MO_85, OrbitalName=HOMO-1, OrbitalEnergy=-5.204, Occupation=2, Symmetry=au
CubeName=Mgporphin_MO_86, OrbitalName=HOMO, OrbitalEnergy=-5.137, Occupation=2, Symmetry=au
CubeName=Mgporphin_MO_87, OrbitalName=LUMO, OrbitalEnergy=-2.154, Occupation=0, Symmetry=eg+
CubeName=Mgporphin_MO_88, OrbitalName=LUMO+1, OrbitalEnergy=-2.154, Occupation=0, Symmetry=eg+
CubeName=Mgporphin_MO_89, OrbitalName=LUMO+2, OrbitalEnergy=-0.557, Occupation=0, Symmetry=bu
CubeName=Mgporphin_MO_90, OrbitalName=LUMO+3, OrbitalEnergy=0.973, Occupation=0, Symmetry=au
moleculeID=409
ShortName=bisanthene+2Cu, FullName=bisanthene+2Cu, Formula=Cu2C28H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=3.98, EA=2.21, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=67, PathToCubefiles=B3LYP/bisanthene+2Cu/charge0mult1/
CubeName=bisanthene+2Cu_MO_57, OrbitalName=HOMO-62, OrbitalEnergy=-19.703, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_58, OrbitalName=HOMO-61, OrbitalEnergy=-19.641, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_59, OrbitalName=HOMO-60, OrbitalEnergy=-19.401, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_60, OrbitalName=HOMO-59, OrbitalEnergy=-18.004, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_61, OrbitalName=HOMO-58, OrbitalEnergy=-17.678, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_62, OrbitalName=HOMO-57, OrbitalEnergy=-17.095, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_63, OrbitalName=HOMO-56, OrbitalEnergy=-16.851, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_64, OrbitalName=HOMO-55, OrbitalEnergy=-16.558, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_65, OrbitalName=HOMO-54, OrbitalEnergy=-16.501, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_66, OrbitalName=HOMO-53, OrbitalEnergy=-15.958, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_67, OrbitalName=HOMO-52, OrbitalEnergy=-14.991, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_68, OrbitalName=HOMO-51, OrbitalEnergy=-14.968, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_69, OrbitalName=HOMO-50, OrbitalEnergy=-14.309, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_70, OrbitalName=HOMO-49, OrbitalEnergy=-14.307, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_71, OrbitalName=HOMO-48, OrbitalEnergy=-13.768, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_72, OrbitalName=HOMO-47, OrbitalEnergy=-13.717, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_73, OrbitalName=HOMO-46, OrbitalEnergy=-13.299, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_74, OrbitalName=HOMO-45, OrbitalEnergy=-12.835, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_75, OrbitalName=HOMO-44, OrbitalEnergy=-12.683, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_76, OrbitalName=HOMO-43, OrbitalEnergy=-12.352, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_77, OrbitalName=HOMO-42, OrbitalEnergy=-12.133, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_78, OrbitalName=HOMO-41, OrbitalEnergy=-11.903, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_79, OrbitalName=HOMO-40, OrbitalEnergy=-11.674, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_80, OrbitalName=HOMO-39, OrbitalEnergy=-11.659, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_81, OrbitalName=HOMO-38, OrbitalEnergy=-11.341, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_82, OrbitalName=HOMO-37, OrbitalEnergy=-11.246, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_83, OrbitalName=HOMO-36, OrbitalEnergy=-11.205, Occupation=2, Symmetry=b1u
CubeName=bisanthene+2Cu_MO_84, OrbitalName=HOMO-35, OrbitalEnergy=-11.085, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_85, OrbitalName=HOMO-34, OrbitalEnergy=-10.762, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_86, OrbitalName=HOMO-33, OrbitalEnergy=-10.431, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_87, OrbitalName=HOMO-32, OrbitalEnergy=-10.375, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_88, OrbitalName=HOMO-31, OrbitalEnergy=-10.291, Occupation=2, Symmetry=b3g
CubeName=bisanthene+2Cu_MO_89, OrbitalName=HOMO-30, OrbitalEnergy=-10.157, Occupation=2, Symmetry=b2g
CubeName=bisanthene+2Cu_MO_90, OrbitalName=HOMO-29, OrbitalEnergy=-9.968, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_91, OrbitalName=HOMO-28, OrbitalEnergy=-9.684, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_92, OrbitalName=HOMO-27, OrbitalEnergy=-9.622, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_93, OrbitalName=HOMO-26, OrbitalEnergy=-9.531, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_94, OrbitalName=HOMO-25, OrbitalEnergy=-9.290, Occupation=2, Symmetry=au
CubeName=bisanthene+2Cu_MO_95, OrbitalName=HOMO-24, OrbitalEnergy=-9.186, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_96, OrbitalName=HOMO-23, OrbitalEnergy=-9.103, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_97, OrbitalName=HOMO-22, OrbitalEnergy=-8.751, Occupation=2, Symmetry=b1u
CubeName=bisanthene+2Cu_MO_98, OrbitalName=HOMO-21, OrbitalEnergy=-8.560, Occupation=2, Symmetry=b1u
CubeName=bisanthene+2Cu_MO_99, OrbitalName=HOMO-20, OrbitalEnergy=-8.375, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_100, OrbitalName=HOMO-19, OrbitalEnergy=-8.315, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_101, OrbitalName=HOMO-18, OrbitalEnergy=-7.876, Occupation=2, Symmetry=b3g
CubeName=bisanthene+2Cu_MO_102, OrbitalName=HOMO-17, OrbitalEnergy=-7.755, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_103, OrbitalName=HOMO-16, OrbitalEnergy=-7.560, Occupation=2, Symmetry=b2g
CubeName=bisanthene+2Cu_MO_104, OrbitalName=HOMO-15, OrbitalEnergy=-7.202, Occupation=2, Symmetry=b3g
CubeName=bisanthene+2Cu_MO_105, OrbitalName=HOMO-14, OrbitalEnergy=-6.858, Occupation=2, Symmetry=b1u
CubeName=bisanthene+2Cu_MO_106, OrbitalName=HOMO-13, OrbitalEnergy=-6.786, Occupation=2, Symmetry=b1g
CubeName=bisanthene+2Cu_MO_107, OrbitalName=HOMO-12, OrbitalEnergy=-6.786, Occupation=2, Symmetry=b3u
CubeName=bisanthene+2Cu_MO_108, OrbitalName=HOMO-11, OrbitalEnergy=-6.405, Occupation=2, Symmetry=b2g
CubeName=bisanthene+2Cu_MO_109, OrbitalName=HOMO-10, OrbitalEnergy=-6.365, Occupation=2, Symmetry=b3g
CubeName=bisanthene+2Cu_MO_110, OrbitalName=HOMO-9, OrbitalEnergy=-6.288, Occupation=2, Symmetry=au
CubeName=bisanthene+2Cu_MO_111, OrbitalName=HOMO-8, OrbitalEnergy=-6.234, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_112, OrbitalName=HOMO-7, OrbitalEnergy=-6.231, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_113, OrbitalName=HOMO-6, OrbitalEnergy=-6.166, Occupation=2, Symmetry=b2g
CubeName=bisanthene+2Cu_MO_114, OrbitalName=HOMO-5, OrbitalEnergy=-6.154, Occupation=2, Symmetry=au
CubeName=bisanthene+2Cu_MO_115, OrbitalName=HOMO-4, OrbitalEnergy=-5.856, Occupation=2, Symmetry=b1u
CubeName=bisanthene+2Cu_MO_116, OrbitalName=HOMO-3, OrbitalEnergy=-5.770, Occupation=2, Symmetry=au
CubeName=bisanthene+2Cu_MO_117, OrbitalName=HOMO-2, OrbitalEnergy=-5.750, Occupation=2, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_118, OrbitalName=HOMO-1, OrbitalEnergy=-5.745, Occupation=2, Symmetry=ag
CubeName=bisanthene+2Cu_MO_119, OrbitalName=HOMO, OrbitalEnergy=-3.978, Occupation=2, Symmetry=b3g
CubeName=bisanthene+2Cu_MO_120, OrbitalName=LUMO, OrbitalEnergy=-2.206, Occupation=0, Symmetry=b1u
CubeName=bisanthene+2Cu_MO_121, OrbitalName=LUMO+1, OrbitalEnergy=-2.048, Occupation=0, Symmetry=b2u
CubeName=bisanthene+2Cu_MO_122, OrbitalName=LUMO+2, OrbitalEnergy=-2.036, Occupation=0, Symmetry=ag
CubeName=bisanthene+2Cu_MO_123, OrbitalName=LUMO+3, OrbitalEnergy=-0.575, Occupation=0, Symmetry=b2g
moleculeID=410
ShortName=bi3A_2Cu_H, FullName=bisanthene+2Cu_H-site, Formula=Cu2C28H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=3.87, EA=2.43, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=67, PathToCubefiles=B3LYP/bi3A_2Cu_H/charge0mult1/
CubeName=bi3A_2Cu_H_MO_57, OrbitalName=HOMO-62, OrbitalEnergy=-19.644, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_58, OrbitalName=HOMO-61, OrbitalEnergy=-19.558, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_59, OrbitalName=HOMO-60, OrbitalEnergy=-19.216, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_60, OrbitalName=HOMO-59, OrbitalEnergy=-17.832, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_61, OrbitalName=HOMO-58, OrbitalEnergy=-17.668, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_62, OrbitalName=HOMO-57, OrbitalEnergy=-16.963, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_63, OrbitalName=HOMO-56, OrbitalEnergy=-16.755, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_64, OrbitalName=HOMO-55, OrbitalEnergy=-16.466, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_65, OrbitalName=HOMO-54, OrbitalEnergy=-16.445, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_66, OrbitalName=HOMO-53, OrbitalEnergy=-15.789, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_67, OrbitalName=HOMO-52, OrbitalEnergy=-14.920, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_68, OrbitalName=HOMO-51, OrbitalEnergy=-14.885, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_69, OrbitalName=HOMO-50, OrbitalEnergy=-14.168, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_70, OrbitalName=HOMO-49, OrbitalEnergy=-14.098, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_71, OrbitalName=HOMO-48, OrbitalEnergy=-13.688, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_72, OrbitalName=HOMO-47, OrbitalEnergy=-13.648, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_73, OrbitalName=HOMO-46, OrbitalEnergy=-13.118, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_74, OrbitalName=HOMO-45, OrbitalEnergy=-12.792, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_75, OrbitalName=HOMO-44, OrbitalEnergy=-12.615, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_76, OrbitalName=HOMO-43, OrbitalEnergy=-12.289, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_77, OrbitalName=HOMO-42, OrbitalEnergy=-12.034, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_78, OrbitalName=HOMO-41, OrbitalEnergy=-11.705, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_79, OrbitalName=HOMO-40, OrbitalEnergy=-11.579, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_80, OrbitalName=HOMO-39, OrbitalEnergy=-11.545, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_81, OrbitalName=HOMO-38, OrbitalEnergy=-11.180, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_82, OrbitalName=HOMO-37, OrbitalEnergy=-11.143, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_83, OrbitalName=HOMO-36, OrbitalEnergy=-11.119, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_84, OrbitalName=HOMO-35, OrbitalEnergy=-10.999, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_85, OrbitalName=HOMO-34, OrbitalEnergy=-10.752, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_86, OrbitalName=HOMO-33, OrbitalEnergy=-10.314, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_87, OrbitalName=HOMO-32, OrbitalEnergy=-10.264, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_88, OrbitalName=HOMO-31, OrbitalEnergy=-10.189, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_89, OrbitalName=HOMO-30, OrbitalEnergy=-10.085, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_90, OrbitalName=HOMO-29, OrbitalEnergy=-9.871, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_91, OrbitalName=HOMO-28, OrbitalEnergy=-9.640, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_92, OrbitalName=HOMO-27, OrbitalEnergy=-9.486, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_93, OrbitalName=HOMO-26, OrbitalEnergy=-9.326, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_94, OrbitalName=HOMO-25, OrbitalEnergy=-9.179, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_95, OrbitalName=HOMO-24, OrbitalEnergy=-9.157, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_96, OrbitalName=HOMO-23, OrbitalEnergy=-9.030, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_97, OrbitalName=HOMO-22, OrbitalEnergy=-8.612, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_98, OrbitalName=HOMO-21, OrbitalEnergy=-8.498, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_99, OrbitalName=HOMO-20, OrbitalEnergy=-8.178, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_100, OrbitalName=HOMO-19, OrbitalEnergy=-8.093, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_101, OrbitalName=HOMO-18, OrbitalEnergy=-7.556, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_102, OrbitalName=HOMO-17, OrbitalEnergy=-7.477, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_103, OrbitalName=HOMO-16, OrbitalEnergy=-7.445, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_104, OrbitalName=HOMO-15, OrbitalEnergy=-6.928, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_105, OrbitalName=HOMO-14, OrbitalEnergy=-6.565, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_106, OrbitalName=HOMO-13, OrbitalEnergy=-6.468, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_107, OrbitalName=HOMO-12, OrbitalEnergy=-6.441, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_108, OrbitalName=HOMO-11, OrbitalEnergy=-6.340, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_109, OrbitalName=HOMO-10, OrbitalEnergy=-6.233, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_110, OrbitalName=HOMO-9, OrbitalEnergy=-6.208, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_111, OrbitalName=HOMO-8, OrbitalEnergy=-5.888, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_112, OrbitalName=HOMO-7, OrbitalEnergy=-5.881, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_113, OrbitalName=HOMO-6, OrbitalEnergy=-5.872, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_114, OrbitalName=HOMO-5, OrbitalEnergy=-5.863, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_115, OrbitalName=HOMO-4, OrbitalEnergy=-5.805, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_116, OrbitalName=HOMO-3, OrbitalEnergy=-5.649, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_117, OrbitalName=HOMO-2, OrbitalEnergy=-5.600, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_118, OrbitalName=HOMO-1, OrbitalEnergy=-5.593, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_119, OrbitalName=HOMO, OrbitalEnergy=-3.871, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_120, OrbitalName=LUMO, OrbitalEnergy=-2.425, Occupation=0, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_121, OrbitalName=LUMO+1, OrbitalEnergy=-2.262, Occupation=0, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_122, OrbitalName=LUMO+2, OrbitalEnergy=-2.203, Occupation=0, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_123, OrbitalName=LUMO+3, OrbitalEnergy=-0.787, Occupation=0, Symmetry=b1
moleculeID=411
ShortName=bi3A_2Cu_H, FullName=bisanthene+2Cu_H-site, Formula=Cu2C28H12, Orientation=yx, Charge=0, MagneticMoment=0, IP=3.51, EA=2.92, BasisSet=6-31G*, XC-functional=PBE
NumberOfOrbitals=67, PathToCubefiles=PBE/bi3A_2Cu_H/charge0mult1/
CubeName=bi3A_2Cu_H_MO_57, OrbitalName=HOMO-62, OrbitalEnergy=-17.761, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_58, OrbitalName=HOMO-61, OrbitalEnergy=-17.689, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_59, OrbitalName=HOMO-60, OrbitalEnergy=-17.359, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_60, OrbitalName=HOMO-59, OrbitalEnergy=-16.079, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_61, OrbitalName=HOMO-58, OrbitalEnergy=-15.947, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_62, OrbitalName=HOMO-57, OrbitalEnergy=-15.314, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_63, OrbitalName=HOMO-56, OrbitalEnergy=-15.116, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_64, OrbitalName=HOMO-55, OrbitalEnergy=-14.870, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_65, OrbitalName=HOMO-54, OrbitalEnergy=-14.819, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_66, OrbitalName=HOMO-53, OrbitalEnergy=-14.184, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_67, OrbitalName=HOMO-52, OrbitalEnergy=-13.378, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_68, OrbitalName=HOMO-51, OrbitalEnergy=-13.335, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_69, OrbitalName=HOMO-50, OrbitalEnergy=-12.758, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_70, OrbitalName=HOMO-49, OrbitalEnergy=-12.637, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_71, OrbitalName=HOMO-48, OrbitalEnergy=-12.301, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_72, OrbitalName=HOMO-47, OrbitalEnergy=-12.182, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_73, OrbitalName=HOMO-46, OrbitalEnergy=-11.743, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_74, OrbitalName=HOMO-45, OrbitalEnergy=-11.369, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_75, OrbitalName=HOMO-44, OrbitalEnergy=-11.238, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_76, OrbitalName=HOMO-43, OrbitalEnergy=-10.960, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_77, OrbitalName=HOMO-42, OrbitalEnergy=-10.679, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_78, OrbitalName=HOMO-41, OrbitalEnergy=-10.424, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_79, OrbitalName=HOMO-40, OrbitalEnergy=-10.258, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_80, OrbitalName=HOMO-39, OrbitalEnergy=-10.212, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_81, OrbitalName=HOMO-38, OrbitalEnergy=-9.989, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_82, OrbitalName=HOMO-37, OrbitalEnergy=-9.884, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_83, OrbitalName=HOMO-36, OrbitalEnergy=-9.842, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_84, OrbitalName=HOMO-35, OrbitalEnergy=-9.709, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_85, OrbitalName=HOMO-34, OrbitalEnergy=-9.473, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_86, OrbitalName=HOMO-33, OrbitalEnergy=-9.144, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_87, OrbitalName=HOMO-32, OrbitalEnergy=-9.036, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_88, OrbitalName=HOMO-31, OrbitalEnergy=-9.032, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_89, OrbitalName=HOMO-30, OrbitalEnergy=-9.015, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_90, OrbitalName=HOMO-29, OrbitalEnergy=-8.624, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_91, OrbitalName=HOMO-28, OrbitalEnergy=-8.412, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_92, OrbitalName=HOMO-27, OrbitalEnergy=-8.282, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_93, OrbitalName=HOMO-26, OrbitalEnergy=-8.249, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_94, OrbitalName=HOMO-25, OrbitalEnergy=-8.190, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_95, OrbitalName=HOMO-24, OrbitalEnergy=-7.962, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_96, OrbitalName=HOMO-23, OrbitalEnergy=-7.832, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_97, OrbitalName=HOMO-22, OrbitalEnergy=-7.671, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_98, OrbitalName=HOMO-21, OrbitalEnergy=-7.576, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_99, OrbitalName=HOMO-20, OrbitalEnergy=-7.215, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_100, OrbitalName=HOMO-19, OrbitalEnergy=-7.014, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_101, OrbitalName=HOMO-18, OrbitalEnergy=-6.698, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_102, OrbitalName=HOMO-17, OrbitalEnergy=-6.686, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_103, OrbitalName=HOMO-16, OrbitalEnergy=-6.502, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_104, OrbitalName=HOMO-15, OrbitalEnergy=-6.060, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_105, OrbitalName=HOMO-14, OrbitalEnergy=-5.793, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_106, OrbitalName=HOMO-13, OrbitalEnergy=-5.632, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_107, OrbitalName=HOMO-12, OrbitalEnergy=-5.526, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_108, OrbitalName=HOMO-11, OrbitalEnergy=-5.084, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_109, OrbitalName=HOMO-10, OrbitalEnergy=-4.876, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_110, OrbitalName=HOMO-9, OrbitalEnergy=-4.780, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_111, OrbitalName=HOMO-8, OrbitalEnergy=-4.734, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_112, OrbitalName=HOMO-7, OrbitalEnergy=-4.730, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_113, OrbitalName=HOMO-6, OrbitalEnergy=-4.621, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_114, OrbitalName=HOMO-5, OrbitalEnergy=-4.582, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_115, OrbitalName=HOMO-4, OrbitalEnergy=-4.082, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_116, OrbitalName=HOMO-3, OrbitalEnergy=-4.082, Occupation=2, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_117, OrbitalName=HOMO-2, OrbitalEnergy=-4.060, Occupation=2, Symmetry=b1
CubeName=bi3A_2Cu_H_MO_118, OrbitalName=HOMO-1, OrbitalEnergy=-4.058, Occupation=2, Symmetry=a2
CubeName=bi3A_2Cu_H_MO_119, OrbitalName=HOMO, OrbitalEnergy=-3.513, Occupation=2, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_120, OrbitalName=LUMO, OrbitalEnergy=-2.917, Occupation=0, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_121, OrbitalName=LUMO+1, OrbitalEnergy=-2.859, Occupation=0, Symmetry=b2
CubeName=bi3A_2Cu_H_MO_122, OrbitalName=LUMO+2, OrbitalEnergy=-2.745, Occupation=0, Symmetry=a1
CubeName=bi3A_2Cu_H_MO_123, OrbitalName=LUMO+3, OrbitalEnergy=-1.497, Occupation=0, Symmetry=b1
moleculeID=412
ShortName=5A_unilateral_F, FullName=unilaterally-fluorinated-pentacene, Formula=C22F6H8, Orientation=xz, Charge=0, MagneticMoment=0, IP=5.00, EA=2.87, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=20, PathToCubefiles=B3LYP/5A_unilateral_F/charge0mult1/
CubeName=5A_unilateral_F_MO_82, OrbitalName=HOMO-15, OrbitalEnergy=-10.637, Occupation=2, Symmetry=a2
CubeName=5A_unilateral_F_MO_83, OrbitalName=HOMO-14, OrbitalEnergy=-10.584, Occupation=2, Symmetry=a1
CubeName=5A_unilateral_F_MO_84, OrbitalName=HOMO-13, OrbitalEnergy=-10.451, Occupation=2, Symmetry=b1
CubeName=5A_unilateral_F_MO_85, OrbitalName=HOMO-12, OrbitalEnergy=-10.288, Occupation=2, Symmetry=b1
CubeName=5A_unilateral_F_MO_86, OrbitalName=HOMO-11, OrbitalEnergy=-10.019, Occupation=2, Symmetry=b2
CubeName=5A_unilateral_F_MO_87, OrbitalName=HOMO-10, OrbitalEnergy=-9.792, Occupation=2, Symmetry=a1
CubeName=5A_unilateral_F_MO_88, OrbitalName=HOMO-9, OrbitalEnergy=-9.712, Occupation=2, Symmetry=a1
CubeName=5A_unilateral_F_MO_89, OrbitalName=HOMO-8, OrbitalEnergy=-9.476, Occupation=2, Symmetry=b1
CubeName=5A_unilateral_F_MO_90, OrbitalName=HOMO-7, OrbitalEnergy=-8.936, Occupation=2, Symmetry=a2
CubeName=5A_unilateral_F_MO_91, OrbitalName=HOMO-6, OrbitalEnergy=-8.570, Occupation=2, Symmetry=b2
CubeName=5A_unilateral_F_MO_92, OrbitalName=HOMO-5, OrbitalEnergy=-7.979, Occupation=2, Symmetry=a2
CubeName=5A_unilateral_F_MO_93, OrbitalName=HOMO-4, OrbitalEnergy=-7.942, Occupation=2, Symmetry=b2
CubeName=5A_unilateral_F_MO_94, OrbitalName=HOMO-3, OrbitalEnergy=-7.229, Occupation=2, Symmetry=b2
CubeName=5A_unilateral_F_MO_95, OrbitalName=HOMO-2, OrbitalEnergy=-6.978, Occupation=2, Symmetry=a2
CubeName=5A_unilateral_F_MO_96, OrbitalName=HOMO-1, OrbitalEnergy=-6.117, Occupation=2, Symmetry=a2
CubeName=5A_unilateral_F_MO_97, OrbitalName=HOMO, OrbitalEnergy=-5.004, Occupation=2, Symmetry=b2
CubeName=5A_unilateral_F_MO_98, OrbitalName=LUMO, OrbitalEnergy=-2.869, Occupation=0, Symmetry=b2
CubeName=5A_unilateral_F_MO_99, OrbitalName=LUMO+1, OrbitalEnergy=-1.400, Occupation=0, Symmetry=a2
CubeName=5A_unilateral_F_MO_100, OrbitalName=LUMO+2, OrbitalEnergy=-1.035, Occupation=0, Symmetry=a2
CubeName=5A_unilateral_F_MO_101, OrbitalName=LUMO+3, OrbitalEnergy=-0.223, Occupation=0, Symmetry=b2
moleculeID=413
ShortName=TiOPc_E0.0_V_A, FullName=TiO-phthalocyanine_E-field+0.0, Formula=TiC32H16N8O, Orientation=xy, Charge=0, MagneticMoment=0, IP=5.11, EA=3.09, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=20, PathToCubefiles=B3LYP/TiOPc_E0.0_V_A/charge0mult1/
CubeName=TiOPc_E0.0_V_A_MO_132, OrbitalName=HOMO-15, OrbitalEnergy=-8.408, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.0_V_A_MO_133, OrbitalName=HOMO-14, OrbitalEnergy=-8.048, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.0_V_A_MO_134, OrbitalName=HOMO-13, OrbitalEnergy=-8.018, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.0_V_A_MO_135, OrbitalName=HOMO-12, OrbitalEnergy=-7.782, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.0_V_A_MO_136, OrbitalName=HOMO-11, OrbitalEnergy=-7.683, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.0_V_A_MO_137, OrbitalName=HOMO-10, OrbitalEnergy=-7.665, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.0_V_A_MO_138, OrbitalName=HOMO-9, OrbitalEnergy=-7.342, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.0_V_A_MO_139, OrbitalName=HOMO-8, OrbitalEnergy=-7.255, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.0_V_A_MO_140, OrbitalName=HOMO-7, OrbitalEnergy=-7.217, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.0_V_A_MO_141, OrbitalName=HOMO-6, OrbitalEnergy=-7.116, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.0_V_A_MO_142, OrbitalName=HOMO-5, OrbitalEnergy=-7.108, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.0_V_A_MO_143, OrbitalName=HOMO-4, OrbitalEnergy=-6.919, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.0_V_A_MO_144, OrbitalName=HOMO-3, OrbitalEnergy=-6.891, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.0_V_A_MO_145, OrbitalName=HOMO-2, OrbitalEnergy=-6.885, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.0_V_A_MO_146, OrbitalName=HOMO-1, OrbitalEnergy=-6.813, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.0_V_A_MO_147, OrbitalName=HOMO, OrbitalEnergy=-5.112, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.0_V_A_MO_148, OrbitalName=LUMO, OrbitalEnergy=-3.089, Occupation=0, Symmetry=b
CubeName=TiOPc_E0.0_V_A_MO_149, OrbitalName=LUMO+1, OrbitalEnergy=-2.929, Occupation=0, Symmetry=b
CubeName=TiOPc_E0.0_V_A_MO_150, OrbitalName=LUMO+2, OrbitalEnergy=-1.978, Occupation=0, Symmetry=a
CubeName=TiOPc_E0.0_V_A_MO_151, OrbitalName=LUMO+3, OrbitalEnergy=-1.279, Occupation=0, Symmetry=a
moleculeID=414
ShortName=TiOPc_E0.1_V_A, FullName=TiO-phthalocyanine_E-field+0.1, Formula=TiC32H16N8O, Orientation=xy, Charge=0, MagneticMoment=0, IP=5.11, EA=3.09, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=20, PathToCubefiles=B3LYP/TiOPc_E0.1_V_A/charge0mult1/
CubeName=TiOPc_E0.1_V_A_MO_132, OrbitalName=HOMO-15, OrbitalEnergy=-8.391, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.1_V_A_MO_133, OrbitalName=HOMO-14, OrbitalEnergy=-8.029, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.1_V_A_MO_134, OrbitalName=HOMO-13, OrbitalEnergy=-7.997, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.1_V_A_MO_135, OrbitalName=HOMO-12, OrbitalEnergy=-7.780, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.1_V_A_MO_136, OrbitalName=HOMO-11, OrbitalEnergy=-7.684, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.1_V_A_MO_137, OrbitalName=HOMO-10, OrbitalEnergy=-7.664, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.1_V_A_MO_138, OrbitalName=HOMO-9, OrbitalEnergy=-7.341, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.1_V_A_MO_139, OrbitalName=HOMO-8, OrbitalEnergy=-7.257, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.1_V_A_MO_140, OrbitalName=HOMO-7, OrbitalEnergy=-7.218, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.1_V_A_MO_141, OrbitalName=HOMO-6, OrbitalEnergy=-7.117, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.1_V_A_MO_142, OrbitalName=HOMO-5, OrbitalEnergy=-7.107, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.1_V_A_MO_143, OrbitalName=HOMO-4, OrbitalEnergy=-6.921, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.1_V_A_MO_144, OrbitalName=HOMO-3, OrbitalEnergy=-6.892, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.1_V_A_MO_145, OrbitalName=HOMO-2, OrbitalEnergy=-6.885, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.1_V_A_MO_146, OrbitalName=HOMO-1, OrbitalEnergy=-6.812, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.1_V_A_MO_147, OrbitalName=HOMO, OrbitalEnergy=-5.113, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.1_V_A_MO_148, OrbitalName=LUMO, OrbitalEnergy=-3.089, Occupation=0, Symmetry=b
CubeName=TiOPc_E0.1_V_A_MO_149, OrbitalName=LUMO+1, OrbitalEnergy=-2.930, Occupation=0, Symmetry=b
CubeName=TiOPc_E0.1_V_A_MO_150, OrbitalName=LUMO+2, OrbitalEnergy=-1.979, Occupation=0, Symmetry=a
CubeName=TiOPc_E0.1_V_A_MO_151, OrbitalName=LUMO+3, OrbitalEnergy=-1.280, Occupation=0, Symmetry=a
moleculeID=415
ShortName=TiOPc_E0.5_V_A, FullName=TiO-phthalocyanine_E-field+0.5, Formula=TiC32H16N8O, Orientation=xy, Charge=0, MagneticMoment=0, IP=5.12, EA=3.10, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=20, PathToCubefiles=B3LYP/TiOPc_E0.5_V_A/charge0mult1/
CubeName=TiOPc_E0.5_V_A_MO_132, OrbitalName=HOMO-15, OrbitalEnergy=-8.316, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.5_V_A_MO_133, OrbitalName=HOMO-14, OrbitalEnergy=-7.949, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.5_V_A_MO_134, OrbitalName=HOMO-13, OrbitalEnergy=-7.906, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.5_V_A_MO_135, OrbitalName=HOMO-12, OrbitalEnergy=-7.770, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.5_V_A_MO_136, OrbitalName=HOMO-11, OrbitalEnergy=-7.688, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.5_V_A_MO_137, OrbitalName=HOMO-10, OrbitalEnergy=-7.662, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.5_V_A_MO_138, OrbitalName=HOMO-9, OrbitalEnergy=-7.342, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.5_V_A_MO_139, OrbitalName=HOMO-8, OrbitalEnergy=-7.263, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.5_V_A_MO_140, OrbitalName=HOMO-7, OrbitalEnergy=-7.221, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.5_V_A_MO_141, OrbitalName=HOMO-6, OrbitalEnergy=-7.121, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.5_V_A_MO_142, OrbitalName=HOMO-5, OrbitalEnergy=-7.102, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.5_V_A_MO_143, OrbitalName=HOMO-4, OrbitalEnergy=-6.928, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.5_V_A_MO_144, OrbitalName=HOMO-3, OrbitalEnergy=-6.898, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.5_V_A_MO_145, OrbitalName=HOMO-2, OrbitalEnergy=-6.884, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.5_V_A_MO_146, OrbitalName=HOMO-1, OrbitalEnergy=-6.807, Occupation=2, Symmetry=b
CubeName=TiOPc_E0.5_V_A_MO_147, OrbitalName=HOMO, OrbitalEnergy=-5.117, Occupation=2, Symmetry=a
CubeName=TiOPc_E0.5_V_A_MO_148, OrbitalName=LUMO, OrbitalEnergy=-3.097, Occupation=0, Symmetry=b
CubeName=TiOPc_E0.5_V_A_MO_149, OrbitalName=LUMO+1, OrbitalEnergy=-2.939, Occupation=0, Symmetry=b
CubeName=TiOPc_E0.5_V_A_MO_150, OrbitalName=LUMO+2, OrbitalEnergy=-1.982, Occupation=0, Symmetry=a
CubeName=TiOPc_E0.5_V_A_MO_151, OrbitalName=LUMO+3, OrbitalEnergy=-1.289, Occupation=0, Symmetry=a
moleculeID=416
ShortName=TiOPc_E-0.1_V_A, FullName=TiO-phthalocyanine_E-field-0.1, Formula=TiC32H16N8O, Orientation=xy, Charge=0, MagneticMoment=0, IP=5.11, EA=3.09, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=20, PathToCubefiles=B3LYP/TiOPc_E-0.1_V_A/charge0mult1/
CubeName=TiOPc_E-0.1_V_A_MO_132, OrbitalName=HOMO-15, OrbitalEnergy=-8.427, Occupation=2, Symmetry=a
CubeName=TiOPc_E-0.1_V_A_MO_133, OrbitalName=HOMO-14, OrbitalEnergy=-8.070, Occupation=2, Symmetry=b
CubeName=TiOPc_E-0.1_V_A_MO_134, OrbitalName=HOMO-13, OrbitalEnergy=-8.041, Occupation=2, Symmetry=b
CubeName=TiOPc_E-0.1_V_A_MO_135, OrbitalName=HOMO-12, OrbitalEnergy=-7.782, Occupation=2, Symmetry=b
CubeName=TiOPc_E-0.1_V_A_MO_136, OrbitalName=HOMO-11, OrbitalEnergy=-7.681, Occupation=2, Symmetry=a
CubeName=TiOPc_E-0.1_V_A_MO_137, OrbitalName=HOMO-10, OrbitalEnergy=-7.664, Occupation=2, Symmetry=b
CubeName=TiOPc_E-0.1_V_A_MO_138, OrbitalName=HOMO-9, OrbitalEnergy=-7.340, Occupation=2, Symmetry=a
CubeName=TiOPc_E-0.1_V_A_MO_139, OrbitalName=HOMO-8, OrbitalEnergy=-7.253, Occupation=2, Symmetry=a
CubeName=TiOPc_E-0.1_V_A_MO_140, OrbitalName=HOMO-7, OrbitalEnergy=-7.216, Occupation=2, Symmetry=b
CubeName=TiOPc_E-0.1_V_A_MO_141, OrbitalName=HOMO-6, OrbitalEnergy=-7.114, Occupation=2, Symmetry=a
CubeName=TiOPc_E-0.1_V_A_MO_142, OrbitalName=HOMO-5, OrbitalEnergy=-7.109, Occupation=2, Symmetry=b
CubeName=TiOPc_E-0.1_V_A_MO_143, OrbitalName=HOMO-4, OrbitalEnergy=-6.918, Occupation=2, Symmetry=a
CubeName=TiOPc_E-0.1_V_A_MO_144, OrbitalName=HOMO-3, OrbitalEnergy=-6.889, Occupation=2, Symmetry=a
CubeName=TiOPc_E-0.1_V_A_MO_145, OrbitalName=HOMO-2, OrbitalEnergy=-6.884, Occupation=2, Symmetry=b
CubeName=TiOPc_E-0.1_V_A_MO_146, OrbitalName=HOMO-1, OrbitalEnergy=-6.814, Occupation=2, Symmetry=b
CubeName=TiOPc_E-0.1_V_A_MO_147, OrbitalName=HOMO, OrbitalEnergy=-5.111, Occupation=2, Symmetry=a
CubeName=TiOPc_E-0.1_V_A_MO_148, OrbitalName=LUMO, OrbitalEnergy=-3.087, Occupation=0, Symmetry=b
CubeName=TiOPc_E-0.1_V_A_MO_149, OrbitalName=LUMO+1, OrbitalEnergy=-2.928, Occupation=0, Symmetry=b
CubeName=TiOPc_E-0.1_V_A_MO_150, OrbitalName=LUMO+2, OrbitalEnergy=-1.978, Occupation=0, Symmetry=a
CubeName=TiOPc_E-0.1_V_A_MO_151, OrbitalName=LUMO+3, OrbitalEnergy=-1.279, Occupation=0, Symmetry=a
moleculeID=417
ShortName=TiOPc_E-0.5_V_A, FullName=TiO-phthalocyanine_E-field-0.5, Formula=TiC32H16N8O, Orientation=xy, Charge=0, MagneticMoment=0, IP=5.11, EA=3.08, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=20, PathToCubefiles=B3LYP/TiOPc_E-0.5_V_A/charge0mult1/
CubeName=TiOPc_E-0.5_V_A_MO_132, OrbitalName=HOMO-15, OrbitalEnergy=-8.475, Occupation=2, Symmetry=a
CubeName=TiOPc_E-0.5_V_A_MO_133, OrbitalName=HOMO-14, OrbitalEnergy=-8.137, Occupation=2, Symmetry=b
CubeName=TiOPc_E-0.5_V_A_MO_134, OrbitalName=HOMO-13, OrbitalEnergy=-8.109, Occupation=2, Symmetry=b
CubeName=TiOPc_E-0.5_V_A_MO_135, OrbitalName=HOMO-12, OrbitalEnergy=-7.783, Occupation=2, Symmetry=b
CubeName=TiOPc_E-0.5_V_A_MO_136, OrbitalName=HOMO-11, OrbitalEnergy=-7.674, Occupation=2, Symmetry=a
CubeName=TiOPc_E-0.5_V_A_MO_137, OrbitalName=HOMO-10, OrbitalEnergy=-7.657, Occupation=2, Symmetry=b
CubeName=TiOPc_E-0.5_V_A_MO_138, OrbitalName=HOMO-9, OrbitalEnergy=-7.334, Occupation=2, Symmetry=a
CubeName=TiOPc_E-0.5_V_A_MO_139, OrbitalName=HOMO-8, OrbitalEnergy=-7.247, Occupation=2, Symmetry=a
CubeName=TiOPc_E-0.5_V_A_MO_140, OrbitalName=HOMO-7, OrbitalEnergy=-7.212, Occupation=2, Symmetry=b
CubeName=TiOPc_E-0.5_V_A_MO_141, OrbitalName=HOMO-6, OrbitalEnergy=-7.111, Occupation=2, Symmetry=b
CubeName=TiOPc_E-0.5_V_A_MO_142, OrbitalName=HOMO-5, OrbitalEnergy=-7.109, Occupation=2, Symmetry=a
CubeName=TiOPc_E-0.5_V_A_MO_143, OrbitalName=HOMO-4, OrbitalEnergy=-6.912, Occupation=2, Symmetry=a
CubeName=TiOPc_E-0.5_V_A_MO_144, OrbitalName=HOMO-3, OrbitalEnergy=-6.884, Occupation=2, Symmetry=a
CubeName=TiOPc_E-0.5_V_A_MO_145, OrbitalName=HOMO-2, OrbitalEnergy=-6.882, Occupation=2, Symmetry=b
CubeName=TiOPc_E-0.5_V_A_MO_146, OrbitalName=HOMO-1, OrbitalEnergy=-6.816, Occupation=2, Symmetry=b
CubeName=TiOPc_E-0.5_V_A_MO_147, OrbitalName=HOMO, OrbitalEnergy=-5.108, Occupation=2, Symmetry=a
CubeName=TiOPc_E-0.5_V_A_MO_148, OrbitalName=LUMO, OrbitalEnergy=-3.080, Occupation=0, Symmetry=b
CubeName=TiOPc_E-0.5_V_A_MO_149, OrbitalName=LUMO+1, OrbitalEnergy=-2.921, Occupation=0, Symmetry=b
CubeName=TiOPc_E-0.5_V_A_MO_150, OrbitalName=LUMO+2, OrbitalEnergy=-1.987, Occupation=0, Symmetry=a
CubeName=TiOPc_E-0.5_V_A_MO_151, OrbitalName=LUMO+3, OrbitalEnergy=-1.275, Occupation=0, Symmetry=a
moleculeID=418
ShortName=5A_unilateral2_F, FullName=unilaterally-fluorinated-pentacene2, Formula=C22F6H8, Orientation=zy, Charge=0, MagneticMoment=0, IP=5.02, EA=2.85, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=20, PathToCubefiles=B3LYP/5A_unilateral2_F/charge0mult1/
CubeName=5A_unilateral2_F_MO_82, OrbitalName=HOMO-15, OrbitalEnergy=-10.768, Occupation=2, Symmetry=a1
CubeName=5A_unilateral2_F_MO_83, OrbitalName=HOMO-14, OrbitalEnergy=-10.545, Occupation=2, Symmetry=b1
CubeName=5A_unilateral2_F_MO_84, OrbitalName=HOMO-13, OrbitalEnergy=-10.211, Occupation=2, Symmetry=a1
CubeName=5A_unilateral2_F_MO_85, OrbitalName=HOMO-12, OrbitalEnergy=-10.060, Occupation=2, Symmetry=b2
CubeName=5A_unilateral2_F_MO_86, OrbitalName=HOMO-11, OrbitalEnergy=-9.983, Occupation=2, Symmetry=b1
CubeName=5A_unilateral2_F_MO_87, OrbitalName=HOMO-10, OrbitalEnergy=-9.920, Occupation=2, Symmetry=a1
CubeName=5A_unilateral2_F_MO_88, OrbitalName=HOMO-9, OrbitalEnergy=-9.540, Occupation=2, Symmetry=b2
CubeName=5A_unilateral2_F_MO_89, OrbitalName=HOMO-8, OrbitalEnergy=-9.277, Occupation=2, Symmetry=a1
CubeName=5A_unilateral2_F_MO_90, OrbitalName=HOMO-7, OrbitalEnergy=-8.908, Occupation=2, Symmetry=b1
CubeName=5A_unilateral2_F_MO_91, OrbitalName=HOMO-6, OrbitalEnergy=-8.650, Occupation=2, Symmetry=a2
CubeName=5A_unilateral2_F_MO_92, OrbitalName=HOMO-5, OrbitalEnergy=-7.975, Occupation=2, Symmetry=a2
CubeName=5A_unilateral2_F_MO_93, OrbitalName=HOMO-4, OrbitalEnergy=-7.805, Occupation=2, Symmetry=b1
CubeName=5A_unilateral2_F_MO_94, OrbitalName=HOMO-3, OrbitalEnergy=-7.328, Occupation=2, Symmetry=a2
CubeName=5A_unilateral2_F_MO_95, OrbitalName=HOMO-2, OrbitalEnergy=-6.939, Occupation=2, Symmetry=b1
CubeName=5A_unilateral2_F_MO_96, OrbitalName=HOMO-1, OrbitalEnergy=-6.167, Occupation=2, Symmetry=a2
CubeName=5A_unilateral2_F_MO_97, OrbitalName=HOMO, OrbitalEnergy=-5.018, Occupation=2, Symmetry=a2
CubeName=5A_unilateral2_F_MO_98, OrbitalName=LUMO, OrbitalEnergy=-2.852, Occupation=0, Symmetry=b1
CubeName=5A_unilateral2_F_MO_99, OrbitalName=LUMO+1, OrbitalEnergy=-1.349, Occupation=0, Symmetry=b1
CubeName=5A_unilateral2_F_MO_100, OrbitalName=LUMO+2, OrbitalEnergy=-1.085, Occupation=0, Symmetry=a2
CubeName=5A_unilateral2_F_MO_101, OrbitalName=LUMO+3, OrbitalEnergy=-0.164, Occupation=0, Symmetry=b1
moleculeID=419
ShortName=guanine, FullName=guanine, Formula=C5H5N5O, Orientation=xy, Charge=0, MagneticMoment=0, IP=5.59, EA=0.50, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=20, PathToCubefiles=B3LYP/guanine/charge0mult1/
CubeName=guanine_MO_24, OrbitalName=HOMO-15, OrbitalEnergy=-14.818, Occupation=2, Symmetry=a'
CubeName=guanine_MO_25, OrbitalName=HOMO-14, OrbitalEnergy=-14.128, Occupation=2, Symmetry=a'
CubeName=guanine_MO_26, OrbitalName=HOMO-13, OrbitalEnergy=-13.263, Occupation=2, Symmetry=a'
CubeName=guanine_MO_27, OrbitalName=HOMO-12, OrbitalEnergy=-12.779, Occupation=2, Symmetry=a"
CubeName=guanine_MO_28, OrbitalName=HOMO-11, OrbitalEnergy=-12.459, Occupation=2, Symmetry=a'
CubeName=guanine_MO_29, OrbitalName=HOMO-10, OrbitalEnergy=-11.689, Occupation=2, Symmetry=a'
CubeName=guanine_MO_30, OrbitalName=HOMO-9, OrbitalEnergy=-11.561, Occupation=2, Symmetry=a"
CubeName=guanine_MO_31, OrbitalName=HOMO-8, OrbitalEnergy=-11.323, Occupation=2, Symmetry=a'
CubeName=guanine_MO_32, OrbitalName=HOMO-7, OrbitalEnergy=-10.498, Occupation=2, Symmetry=a"
CubeName=guanine_MO_33, OrbitalName=HOMO-6, OrbitalEnergy=-8.552, Occupation=2, Symmetry=a"
CubeName=guanine_MO_34, OrbitalName=HOMO-5, OrbitalEnergy=-8.044, Occupation=2, Symmetry=a'
CubeName=guanine_MO_35, OrbitalName=HOMO-4, OrbitalEnergy=-7.701, Occupation=2, Symmetry=a"
CubeName=guanine_MO_36, OrbitalName=HOMO-3, OrbitalEnergy=-7.358, Occupation=2, Symmetry=a'
CubeName=guanine_MO_37, OrbitalName=HOMO-2, OrbitalEnergy=-7.272, Occupation=2, Symmetry=a"
CubeName=guanine_MO_38, OrbitalName=HOMO-1, OrbitalEnergy=-6.940, Occupation=2, Symmetry=a'
CubeName=guanine_MO_39, OrbitalName=HOMO, OrbitalEnergy=-5.593, Occupation=2, Symmetry=a"
CubeName=guanine_MO_40, OrbitalName=LUMO, OrbitalEnergy=-0.502, Occupation=0, Symmetry=a"
CubeName=guanine_MO_41, OrbitalName=LUMO+1, OrbitalEnergy=0.560, Occupation=0, Symmetry=a"
CubeName=guanine_MO_42, OrbitalName=LUMO+2, OrbitalEnergy=1.326, Occupation=0, Symmetry=a'
CubeName=guanine_MO_43, OrbitalName=LUMO+3, OrbitalEnergy=1.525, Occupation=0, Symmetry=a"
moleculeID=420
ShortName=cytosine, FullName=cytosine, Formula=C4H5N3O, Orientation=xy, Charge=0, MagneticMoment=0, IP=5.86, EA=0.78, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=20, PathToCubefiles=B3LYP/cytosine/charge0mult1/
CubeName=cytosine_MO_14, OrbitalName=HOMO-15, OrbitalEnergy=-18.277, Occupation=2, Symmetry=a'
CubeName=cytosine_MO_15, OrbitalName=HOMO-14, OrbitalEnergy=-17.764, Occupation=2, Symmetry=a'
CubeName=cytosine_MO_16, OrbitalName=HOMO-13, OrbitalEnergy=-16.080, Occupation=2, Symmetry=a'
CubeName=cytosine_MO_17, OrbitalName=HOMO-12, OrbitalEnergy=-15.197, Occupation=2, Symmetry=a'
CubeName=cytosine_MO_18, OrbitalName=HOMO-11, OrbitalEnergy=-14.426, Occupation=2, Symmetry=a'
CubeName=cytosine_MO_19, OrbitalName=HOMO-10, OrbitalEnergy=-13.658, Occupation=2, Symmetry=a'
CubeName=cytosine_MO_20, OrbitalName=HOMO-9, OrbitalEnergy=-12.429, Occupation=2, Symmetry=a"
CubeName=cytosine_MO_21, OrbitalName=HOMO-8, OrbitalEnergy=-12.391, Occupation=2, Symmetry=a'
CubeName=cytosine_MO_22, OrbitalName=HOMO-7, OrbitalEnergy=-11.545, Occupation=2, Symmetry=a'
CubeName=cytosine_MO_23, OrbitalName=HOMO-6, OrbitalEnergy=-10.586, Occupation=2, Symmetry=a'
CubeName=cytosine_MO_24, OrbitalName=HOMO-5, OrbitalEnergy=-10.488, Occupation=2, Symmetry=a"
CubeName=cytosine_MO_25, OrbitalName=HOMO-4, OrbitalEnergy=-8.792, Occupation=2, Symmetry=a"
CubeName=cytosine_MO_26, OrbitalName=HOMO-3, OrbitalEnergy=-7.878, Occupation=2, Symmetry=a"
CubeName=cytosine_MO_27, OrbitalName=HOMO-2, OrbitalEnergy=-7.044, Occupation=2, Symmetry=a'
CubeName=cytosine_MO_28, OrbitalName=HOMO-1, OrbitalEnergy=-6.672, Occupation=2, Symmetry=a'
CubeName=cytosine_MO_29, OrbitalName=HOMO, OrbitalEnergy=-5.863, Occupation=2, Symmetry=a"
CubeName=cytosine_MO_30, OrbitalName=LUMO, OrbitalEnergy=-0.779, Occupation=0, Symmetry=a"
CubeName=cytosine_MO_31, OrbitalName=LUMO+1, OrbitalEnergy=0.748, Occupation=0, Symmetry=a"
CubeName=cytosine_MO_32, OrbitalName=LUMO+2, OrbitalEnergy=0.981, Occupation=0, Symmetry=a'
CubeName=cytosine_MO_33, OrbitalName=LUMO+3, OrbitalEnergy=2.180, Occupation=0, Symmetry=a'
moleculeID=421
ShortName=GC_pair, FullName=guanine-cytosine, Formula=C9H10N8O2, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.70, EA=1.55, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=20, PathToCubefiles=B3LYP/GC_pair/charge0mult1/
CubeName=GC_pair_MO_53, OrbitalName=HOMO-15, OrbitalEnergy=-10.922, Occupation=2, Symmetry=a'
CubeName=GC_pair_MO_54, OrbitalName=HOMO-14, OrbitalEnergy=-10.672, Occupation=2, Symmetry=a"
CubeName=GC_pair_MO_55, OrbitalName=HOMO-13, OrbitalEnergy=-10.453, Occupation=2, Symmetry=a'
CubeName=GC_pair_MO_56, OrbitalName=HOMO-12, OrbitalEnergy=-9.541, Occupation=2, Symmetry=a"
CubeName=GC_pair_MO_57, OrbitalName=HOMO-11, OrbitalEnergy=-9.473, Occupation=2, Symmetry=a"
CubeName=GC_pair_MO_58, OrbitalName=HOMO-10, OrbitalEnergy=-8.602, Occupation=2, Symmetry=a"
CubeName=GC_pair_MO_59, OrbitalName=HOMO-9, OrbitalEnergy=-8.083, Occupation=2, Symmetry=a'
CubeName=GC_pair_MO_60, OrbitalName=HOMO-8, OrbitalEnergy=-7.719, Occupation=2, Symmetry=a"
CubeName=GC_pair_MO_61, OrbitalName=HOMO-7, OrbitalEnergy=-7.713, Occupation=2, Symmetry=a'
CubeName=GC_pair_MO_62, OrbitalName=HOMO-6, OrbitalEnergy=-7.213, Occupation=2, Symmetry=a'
CubeName=GC_pair_MO_63, OrbitalName=HOMO-5, OrbitalEnergy=-6.685, Occupation=2, Symmetry=a"
CubeName=GC_pair_MO_64, OrbitalName=HOMO-4, OrbitalEnergy=-6.536, Occupation=2, Symmetry=a"
CubeName=GC_pair_MO_65, OrbitalName=HOMO-3, OrbitalEnergy=-6.502, Occupation=2, Symmetry=a'
CubeName=GC_pair_MO_66, OrbitalName=HOMO-2, OrbitalEnergy=-6.494, Occupation=2, Symmetry=a"
CubeName=GC_pair_MO_67, OrbitalName=HOMO-1, OrbitalEnergy=-6.122, Occupation=2, Symmetry=a'
CubeName=GC_pair_MO_68, OrbitalName=HOMO, OrbitalEnergy=-4.699, Occupation=2, Symmetry=a"
CubeName=GC_pair_MO_69, OrbitalName=LUMO, OrbitalEnergy=-1.554, Occupation=0, Symmetry=a"
CubeName=GC_pair_MO_70, OrbitalName=LUMO+1, OrbitalEnergy=-0.084, Occupation=0, Symmetry=a"
CubeName=GC_pair_MO_71, OrbitalName=LUMO+2, OrbitalEnergy=0.251, Occupation=0, Symmetry=a"
CubeName=GC_pair_MO_72, OrbitalName=LUMO+3, OrbitalEnergy=0.432, Occupation=0, Symmetry=a'
moleculeID=422
ShortName=GC_pair_E0.0_V_A, FullName=guanine-cytosine_E0.0V/A, Formula=C9H10N8O2, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.73, EA=1.54, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=20, PathToCubefiles=B3LYP/GC_pair_E0.0_V_A/charge0mult1/
CubeName=GC_pair_E0.0_V_A_MO_53, OrbitalName=HOMO-15, OrbitalEnergy=-10.951, Occupation=2, Symmetry=a'
CubeName=GC_pair_E0.0_V_A_MO_54, OrbitalName=HOMO-14, OrbitalEnergy=-10.693, Occupation=2, Symmetry=a"
CubeName=GC_pair_E0.0_V_A_MO_55, OrbitalName=HOMO-13, OrbitalEnergy=-10.466, Occupation=2, Symmetry=a'
CubeName=GC_pair_E0.0_V_A_MO_56, OrbitalName=HOMO-12, OrbitalEnergy=-9.546, Occupation=2, Symmetry=a"
CubeName=GC_pair_E0.0_V_A_MO_57, OrbitalName=HOMO-11, OrbitalEnergy=-9.472, Occupation=2, Symmetry=a"
CubeName=GC_pair_E0.0_V_A_MO_58, OrbitalName=HOMO-10, OrbitalEnergy=-8.578, Occupation=2, Symmetry=a"
CubeName=GC_pair_E0.0_V_A_MO_59, OrbitalName=HOMO-9, OrbitalEnergy=-8.072, Occupation=2, Symmetry=a'
CubeName=GC_pair_E0.0_V_A_MO_60, OrbitalName=HOMO-8, OrbitalEnergy=-7.742, Occupation=2, Symmetry=a"
CubeName=GC_pair_E0.0_V_A_MO_61, OrbitalName=HOMO-7, OrbitalEnergy=-7.702, Occupation=2, Symmetry=a'
CubeName=GC_pair_E0.0_V_A_MO_62, OrbitalName=HOMO-6, OrbitalEnergy=-7.233, Occupation=2, Symmetry=a'
CubeName=GC_pair_E0.0_V_A_MO_63, OrbitalName=HOMO-5, OrbitalEnergy=-6.675, Occupation=2, Symmetry=a"
CubeName=GC_pair_E0.0_V_A_MO_64, OrbitalName=HOMO-4, OrbitalEnergy=-6.554, Occupation=2, Symmetry=a"
CubeName=GC_pair_E0.0_V_A_MO_65, OrbitalName=HOMO-3, OrbitalEnergy=-6.518, Occupation=2, Symmetry=a'
CubeName=GC_pair_E0.0_V_A_MO_66, OrbitalName=HOMO-2, OrbitalEnergy=-6.513, Occupation=2, Symmetry=a"
CubeName=GC_pair_E0.0_V_A_MO_67, OrbitalName=HOMO-1, OrbitalEnergy=-6.151, Occupation=2, Symmetry=a'
CubeName=GC_pair_E0.0_V_A_MO_68, OrbitalName=HOMO, OrbitalEnergy=-4.729, Occupation=2, Symmetry=a"
CubeName=GC_pair_E0.0_V_A_MO_69, OrbitalName=LUMO, OrbitalEnergy=-1.535, Occupation=0, Symmetry=a"
CubeName=GC_pair_E0.0_V_A_MO_70, OrbitalName=LUMO+1, OrbitalEnergy=-0.064, Occupation=0, Symmetry=a"
CubeName=GC_pair_E0.0_V_A_MO_71, OrbitalName=LUMO+2, OrbitalEnergy=0.215, Occupation=0, Symmetry=a"
CubeName=GC_pair_E0.0_V_A_MO_72, OrbitalName=LUMO+3, OrbitalEnergy=0.456, Occupation=0, Symmetry=a'
moleculeID=423
ShortName=GC_pair_E+0.5_V_A, FullName=guanine-cytosine_E0.5V/A, Formula=C9H10N8O2, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.64, EA=1.52, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=20, PathToCubefiles=B3LYP/GC_pair_E+0.5_V_A/charge0mult1/
CubeName=GC_pair_E+0.5_V_A_MO_53, OrbitalName=HOMO-15, OrbitalEnergy=-11.001, Occupation=2, Symmetry=a'
CubeName=GC_pair_E+0.5_V_A_MO_54, OrbitalName=HOMO-14, OrbitalEnergy=-10.712, Occupation=2, Symmetry=a"
CubeName=GC_pair_E+0.5_V_A_MO_55, OrbitalName=HOMO-13, OrbitalEnergy=-10.463, Occupation=2, Symmetry=a'
CubeName=GC_pair_E+0.5_V_A_MO_56, OrbitalName=HOMO-12, OrbitalEnergy=-9.571, Occupation=2, Symmetry=a"
CubeName=GC_pair_E+0.5_V_A_MO_57, OrbitalName=HOMO-11, OrbitalEnergy=-9.469, Occupation=2, Symmetry=a"
CubeName=GC_pair_E+0.5_V_A_MO_58, OrbitalName=HOMO-10, OrbitalEnergy=-8.549, Occupation=2, Symmetry=a"
CubeName=GC_pair_E+0.5_V_A_MO_59, OrbitalName=HOMO-9, OrbitalEnergy=-8.070, Occupation=2, Symmetry=a'
CubeName=GC_pair_E+0.5_V_A_MO_60, OrbitalName=HOMO-8, OrbitalEnergy=-7.787, Occupation=2, Symmetry=a"
CubeName=GC_pair_E+0.5_V_A_MO_61, OrbitalName=HOMO-7, OrbitalEnergy=-7.694, Occupation=2, Symmetry=a'
CubeName=GC_pair_E+0.5_V_A_MO_62, OrbitalName=HOMO-6, OrbitalEnergy=-7.251, Occupation=2, Symmetry=a'
CubeName=GC_pair_E+0.5_V_A_MO_63, OrbitalName=HOMO-5, OrbitalEnergy=-6.675, Occupation=2, Symmetry=a"
CubeName=GC_pair_E+0.5_V_A_MO_64, OrbitalName=HOMO-4, OrbitalEnergy=-6.617, Occupation=2, Symmetry=a"
CubeName=GC_pair_E+0.5_V_A_MO_65, OrbitalName=HOMO-3, OrbitalEnergy=-6.557, Occupation=2, Symmetry=a"
CubeName=GC_pair_E+0.5_V_A_MO_66, OrbitalName=HOMO-2, OrbitalEnergy=-6.524, Occupation=2, Symmetry=a'
CubeName=GC_pair_E+0.5_V_A_MO_67, OrbitalName=HOMO-1, OrbitalEnergy=-6.162, Occupation=2, Symmetry=a'
CubeName=GC_pair_E+0.5_V_A_MO_68, OrbitalName=HOMO, OrbitalEnergy=-4.637, Occupation=2, Symmetry=a"
CubeName=GC_pair_E+0.5_V_A_MO_69, OrbitalName=LUMO, OrbitalEnergy=-1.516, Occupation=0, Symmetry=a"
CubeName=GC_pair_E+0.5_V_A_MO_70, OrbitalName=LUMO+1, OrbitalEnergy=-0.043, Occupation=0, Symmetry=a"
CubeName=GC_pair_E+0.5_V_A_MO_71, OrbitalName=LUMO+2, OrbitalEnergy=0.183, Occupation=0, Symmetry=a"
CubeName=GC_pair_E+0.5_V_A_MO_72, OrbitalName=LUMO+3, OrbitalEnergy=0.489, Occupation=0, Symmetry=a'
moleculeID=424
ShortName=GC_pair_E-0.5_V_A, FullName=guanine-cytosine_E-0.5V/A, Formula=C9H10N8O2, Orientation=xy, Charge=0, MagneticMoment=0, IP=4.48, EA=1.75, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=20, PathToCubefiles=B3LYP/GC_pair_E-0.5_V_A/charge0mult1/
CubeName=GC_pair_E-0.5_V_A_MO_53, OrbitalName=HOMO-15, OrbitalEnergy=-10.725, Occupation=2, Symmetry=a'
CubeName=GC_pair_E-0.5_V_A_MO_54, OrbitalName=HOMO-14, OrbitalEnergy=-10.505, Occupation=2, Symmetry=a"
CubeName=GC_pair_E-0.5_V_A_MO_55, OrbitalName=HOMO-13, OrbitalEnergy=-10.323, Occupation=2, Symmetry=a'
CubeName=GC_pair_E-0.5_V_A_MO_56, OrbitalName=HOMO-12, OrbitalEnergy=-9.676, Occupation=2, Symmetry=a"
CubeName=GC_pair_E-0.5_V_A_MO_57, OrbitalName=HOMO-11, OrbitalEnergy=-9.353, Occupation=2, Symmetry=a"
CubeName=GC_pair_E-0.5_V_A_MO_58, OrbitalName=HOMO-10, OrbitalEnergy=-8.797, Occupation=2, Symmetry=a"
CubeName=GC_pair_E-0.5_V_A_MO_59, OrbitalName=HOMO-9, OrbitalEnergy=-8.228, Occupation=2, Symmetry=a'
CubeName=GC_pair_E-0.5_V_A_MO_60, OrbitalName=HOMO-8, OrbitalEnergy=-7.846, Occupation=2, Symmetry=a'
CubeName=GC_pair_E-0.5_V_A_MO_61, OrbitalName=HOMO-7, OrbitalEnergy=-7.546, Occupation=2, Symmetry=a"
CubeName=GC_pair_E-0.5_V_A_MO_62, OrbitalName=HOMO-6, OrbitalEnergy=-7.059, Occupation=2, Symmetry=a'
CubeName=GC_pair_E-0.5_V_A_MO_63, OrbitalName=HOMO-5, OrbitalEnergy=-6.841, Occupation=2, Symmetry=a"
CubeName=GC_pair_E-0.5_V_A_MO_64, OrbitalName=HOMO-4, OrbitalEnergy=-6.380, Occupation=2, Symmetry=a"
CubeName=GC_pair_E-0.5_V_A_MO_65, OrbitalName=HOMO-3, OrbitalEnergy=-6.347, Occupation=2, Symmetry=a'
CubeName=GC_pair_E-0.5_V_A_MO_66, OrbitalName=HOMO-2, OrbitalEnergy=-6.330, Occupation=2, Symmetry=a"
CubeName=GC_pair_E-0.5_V_A_MO_67, OrbitalName=HOMO-1, OrbitalEnergy=-5.929, Occupation=2, Symmetry=a'
CubeName=GC_pair_E-0.5_V_A_MO_68, OrbitalName=HOMO, OrbitalEnergy=-4.481, Occupation=2, Symmetry=a"
CubeName=GC_pair_E-0.5_V_A_MO_69, OrbitalName=LUMO, OrbitalEnergy=-1.747, Occupation=0, Symmetry=a"
CubeName=GC_pair_E-0.5_V_A_MO_70, OrbitalName=LUMO+1, OrbitalEnergy=-0.283, Occupation=0, Symmetry=a"
CubeName=GC_pair_E-0.5_V_A_MO_71, OrbitalName=LUMO+2, OrbitalEnergy=0.253, Occupation=0, Symmetry=a'
CubeName=GC_pair_E-0.5_V_A_MO_72, OrbitalName=LUMO+3, OrbitalEnergy=0.469, Occupation=0, Symmetry=a"
moleculeID=425
ShortName=NH2_4P_NO2, FullName=NH2_quaterphenyl_NO2, Formula=C24H18N2O2, Orientation=zy, Charge=0, MagneticMoment=0, IP=5.10, EA=2.41, BasisSet=6-31G*, XC-functional=B3LYP
NumberOfOrbitals=20, PathToCubefiles=B3LYP/NH2_4P_NO2/charge0mult1/
CubeName=NH2_4P_NO2_MO_81, OrbitalName=HOMO-15, OrbitalEnergy=-9.717, Occupation=2, Symmetry=b2
CubeName=NH2_4P_NO2_MO_82, OrbitalName=HOMO-14, OrbitalEnergy=-9.423, Occupation=2, Symmetry=a1
CubeName=NH2_4P_NO2_MO_83, OrbitalName=HOMO-13, OrbitalEnergy=-9.249, Occupation=2, Symmetry=b2
CubeName=NH2_4P_NO2_MO_84, OrbitalName=HOMO-12, OrbitalEnergy=-8.889, Occupation=2, Symmetry=b1
CubeName=NH2_4P_NO2_MO_85, OrbitalName=HOMO-11, OrbitalEnergy=-8.764, Occupation=2, Symmetry=b2
CubeName=NH2_4P_NO2_MO_86, OrbitalName=HOMO-10, OrbitalEnergy=-8.193, Occupation=2, Symmetry=a2
CubeName=NH2_4P_NO2_MO_87, OrbitalName=HOMO-9, OrbitalEnergy=-8.187, Occupation=2, Symmetry=b1
CubeName=NH2_4P_NO2_MO_88, OrbitalName=HOMO-8, OrbitalEnergy=-8.142, Occupation=2, Symmetry=a1
CubeName=NH2_4P_NO2_MO_89, OrbitalName=HOMO-7, OrbitalEnergy=-7.676, Occupation=2, Symmetry=b2
CubeName=NH2_4P_NO2_MO_90, OrbitalName=HOMO-6, OrbitalEnergy=-7.424, Occupation=2, Symmetry=a2
CubeName=NH2_4P_NO2_MO_91, OrbitalName=HOMO-5, OrbitalEnergy=-7.189, Occupation=2, Symmetry=b1
CubeName=NH2_4P_NO2_MO_92, OrbitalName=HOMO-4, OrbitalEnergy=-7.098, Occupation=2, Symmetry=a2
CubeName=NH2_4P_NO2_MO_93, OrbitalName=HOMO-3, OrbitalEnergy=-6.919, Occupation=2, Symmetry=a2
CubeName=NH2_4P_NO2_MO_94, OrbitalName=HOMO-2, OrbitalEnergy=-6.781, Occupation=2, Symmetry=a2
CubeName=NH2_4P_NO2_MO_95, OrbitalName=HOMO-1, OrbitalEnergy=-6.154, Occupation=2, Symmetry=b1
CubeName=NH2_4P_NO2_MO_96, OrbitalName=HOMO, OrbitalEnergy=-5.100, Occupation=2, Symmetry=b1
CubeName=NH2_4P_NO2_MO_97, OrbitalName=LUMO, OrbitalEnergy=-2.411, Occupation=0, Symmetry=b1
CubeName=NH2_4P_NO2_MO_98, OrbitalName=LUMO+1, OrbitalEnergy=-1.314, Occupation=0, Symmetry=b1
CubeName=NH2_4P_NO2_MO_99, OrbitalName=LUMO+2, OrbitalEnergy=-0.692, Occupation=0, Symmetry=a2
CubeName=NH2_4P_NO2_MO_100, OrbitalName=LUMO+3, OrbitalEnergy=-0.316, Occupation=0, Symmetry=a2
