v1.2.2 ! 4-31G EMSL Basis Set Exchange Library 11/16/15 10:30 AM ! Elements References ! -------- ---------- ! H, C - F: R. Ditchfield, W.J. Hehre and J.A. Pople, J. Chem. Phys. 54, 724 ! (1971). ! He, Ne: Gaussian 90 ! Li, Be: These are actually 5-21G basis sets. ! Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, ! J. Am. Chem. Soc. 104, 2797 (1983). ! basis={ ! ! HYDROGEN (4s) -> [2s] ! HYDROGEN (4s)->[2s] s, H , 18.731137, 2.8253944, 0.6401217, 0.1612778 c, 1.3, 0.0334946, 0.2347269, 0.8137573 c, 4.4, 1 p, H , 1.100000 c, 1.1, 1 ! CARBON (8s,4p) -> [3s,2p] ! CARBON (8s,4p)->[3s,2p] s, C , 486.96693, 73.371094, 16.413458, 4.3449836, 8.6735253, 2.0966193, 0.6046513, 0.1835578 c, 1.4, 0.0177258, 0.1234787, 0.4338754, 0.5615042 c, 5.7, -0.1213837, -0.2273385, 1.1851739 c, 8.8, 1.000000 p, C , 8.6735253, 2.0966193, 0.6046513, 0.1835578 c, 1.3, 0.0635454, 0.2982678, 0.7621032 c, 4.4, 1.000000 p, C , 7.8682724, 1.8812885, 0.5442493, 0.1687144 c, 1.3, 0.0689991, 0.3164240, 0.7443083 c, 4.4, 1.0000000 d, C , 0.800000 c, 1.1, 1 }