$Basis = STO-2G $Elements supported $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sr $ $ REFERENCE $ Elements References $ -------- ---------- $ H - He: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem.Phys. 2657 (1969). $ Li - Ne, W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople, $ Na - Ar, J. Chem. Phys. 52, 2769 (1970). $ K - Kr: $ a 1 $ HYDROGEN (2S) -> [1S] $ S-TYPE FUNCTIONS 2 1 0 1.3097564 0.43012850 0.2331360 0.67891353 a 2 $ HELIUM (2S) -> [1S] $ S-TYPE FUNCTIONS 2 1 0 2.4328790 0.43012800 0.4330510 0.67891400 a 3 $ LITHIUM (4S,2P) -> [2S,1P] $ S-TYPE FUNCTIONS 4 2 0 6.1638450 0.43012800 0.00000000 1.0971610 0.67891400 0.00000000 0.2459160 0.00000000 0.04947200 0.0623710 0.00000000 0.96378200 $ P-TYPE FUNCTIONS 2 1 0 0.2459160 0.51154100 0.0623710 0.61282000 a 4 $ BERYLLIUM (4S,2P) -> [2S,1P] $ S-TYPE FUNCTIONS 4 2 0 11.5356690 0.43012800 0.00000000 2.0533430 0.67891400 0.00000000 0.5081630 0.00000000 0.04947200 0.1288840 0.00000000 0.96378200 $ P-TYPE FUNCTIONS 2 1 0 0.5081630 0.51154100 0.1288840 0.61282000 a 5 $ BORON (4S,2P) -> [2S,1P] $ S-TYPE FUNCTIONS 4 2 0 18.6568730 0.43012800 0.00000000 3.3209140 0.67891400 0.00000000 0.8645500 0.00000000 0.04947200 0.2192730 0.00000000 0.96378200 $ P-TYPE FUNCTIONS 2 1 0 0.8645500 0.51154100 0.2192730 0.61282000 a 6 $ CARBON (4S,2P) -> [2S,1P] $ S-TYPE FUNCTIONS 4 2 0 27.3850330 0.43012850 0.00000000 4.8745221 0.67891353 0.00000000 1.1367482 0.00000000 0.04947177 0.2883094 0.00000000 0.96378241 $ P-TYPE FUNCTIONS 2 1 0 1.1367482 0.51154071 0.2883094 0.61281990 a 7 $ NITROGEN (4S,2P) -> [2S,1P] $ S-TYPE FUNCTIONS 4 2 0 37.8964750 0.43012800 0.00000000 6.7455540 0.67891400 0.00000000 1.4610890 0.00000000 0.04947200 0.3705710 0.00000000 0.96378200 $ P-TYPE FUNCTIONS 2 1 0 1.4610890 0.51154100 0.3705710 0.61282000 a 8 $ OXYGEN (4S,2P) -> [2S,1P] $ S-TYPE FUNCTIONS 4 2 0 49.9809710 0.43012800 0.00000000 8.8965880 0.67891400 0.00000000 1.9452370 0.00000000 0.04947200 0.4933630 0.00000000 0.96378200 $ P-TYPE FUNCTIONS 2 1 0 1.9452370 0.51154100 0.4933630 0.61282000 a 9 $ FLUORINE (4S,2P) -> [2S,1P] $ S-TYPE FUNCTIONS 4 2 0 63.7352020 0.43012800 0.00000000 11.3448340 0.67891400 0.00000000 2.4985480 0.00000000 0.04947200 0.6336980 0.00000000 0.96378200 $ P-TYPE FUNCTIONS 2 1 0 2.4985480 0.51154100 0.6336980 0.61282000 a 10 $ NEON (4S,2P) -> [2S,1P] $ S-TYPE FUNCTIONS 4 2 0 79.1591680 0.43012800 0.00000000 14.0902920 0.67891400 0.00000000 3.1870760 0.00000000 0.04947200 0.8083270 0.00000000 0.96378200 $ P-TYPE FUNCTIONS 2 1 0 3.1870760 0.51154100 0.8083270 0.61282000 a 11 $ SODIUM (6S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 6 3 0 95.8910160 0.43012800 0.00000000 0.00000000 17.0685520 0.67891400 0.00000000 0.00000000 4.6533520 0.00000000 0.04947200 0.00000000 1.1802130 0.00000000 0.96378200 0.00000000 0.2840050 0.00000000 0.00000000 -0.29839900 0.0974390 0.00000000 0.00000000 1.22798300 $ P-TYPE FUNCTIONS 4 2 0 4.6533520 0.51154100 0.00000000 1.1802130 0.61282000 0.00000000 0.2840050 0.00000000 0.34804700 0.0974390 0.00000000 0.72225200 a 12 $ MAGNESIUM (6S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 6 3 0 114.4231830 0.43012800 0.00000000 0.00000000 20.3672690 0.67891400 0.00000000 0.00000000 5.8443550 0.00000000 0.04947200 0.00000000 1.4822830 0.00000000 0.96378200 0.00000000 0.3178150 0.00000000 0.00000000 -0.29839900 0.1090390 0.00000000 0.00000000 1.22798300 $ P-TYPE FUNCTIONS 4 2 0 5.8443550 0.51154100 0.00000000 1.4822830 0.61282000 0.00000000 0.3178150 0.00000000 0.34804700 0.1090390 0.00000000 0.72225200 a 13 $ ALUMINUM (6S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 6 3 0 134.3774610 0.43012800 0.00000000 0.00000000 23.9191200 0.67891400 0.00000000 0.00000000 7.3043300 0.00000000 0.04947200 0.00000000 1.8525710 0.00000000 0.96378200 0.00000000 0.3747870 0.00000000 0.00000000 -0.29839900 0.1285860 0.00000000 0.00000000 1.22798300 $ P-TYPE FUNCTIONS 4 2 0 7.3043300 0.51154100 0.00000000 1.8525710 0.61282000 0.00000000 0.3747870 0.00000000 0.34804700 0.1285860 0.00000000 0.72225200 a 14 $ SILICON (6S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 6 3 0 155.9346910 0.43012800 0.00000000 0.00000000 27.7562960 0.67891400 0.00000000 0.00000000 8.9639960 0.00000000 0.04947200 0.00000000 2.2735060 0.00000000 0.96378200 0.00000000 0.4660350 0.00000000 0.00000000 -0.29839900 0.1598920 0.00000000 0.00000000 1.22798300 $ P-TYPE FUNCTIONS 4 2 0 8.9639960 0.51154100 0.00000000 2.2735060 0.61282000 0.00000000 0.4660350 0.00000000 0.34804700 0.1598920 0.00000000 0.72225200 a 15 $ PHOSPHORUS (6S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 6 3 0 179.0948740 0.43012800 0.00000000 0.00000000 31.8787970 0.67891400 0.00000000 0.00000000 10.8341890 0.00000000 0.04947200 0.00000000 2.7478370 0.00000000 0.96378200 0.00000000 0.5872910 0.00000000 0.00000000 -0.29839900 0.2014940 0.00000000 0.00000000 1.22798300 $ P-TYPE FUNCTIONS 4 2 0 10.8341890 0.51154100 0.00000000 2.7478370 0.61282000 0.00000000 0.5872910 0.00000000 0.34804700 0.2014940 0.00000000 0.72225200 a 16 $ SULFUR (6S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 6 3 0 203.8580090 0.43012800 0.00000000 0.00000000 36.2866230 0.67891400 0.00000000 0.00000000 12.8814430 0.00000000 0.04947200 0.00000000 3.2670740 0.00000000 0.96378200 0.00000000 0.7225530 0.00000000 0.00000000 -0.29839900 0.2479010 0.00000000 0.00000000 1.22798300 $ P-TYPE FUNCTIONS 4 2 0 12.8814430 0.51154100 0.00000000 3.2670740 0.61282000 0.00000000 0.7225530 0.00000000 0.34804700 0.2479010 0.00000000 0.72225200 a 17 $ CHLORINE (6S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 6 3 0 229.9441040 0.43012800 0.00000000 0.00000000 40.9299350 0.67891400 0.00000000 0.00000000 15.0576100 0.00000000 0.04947200 0.00000000 3.8190080 0.00000000 0.96378200 0.00000000 0.8883460 0.00000000 0.00000000 -0.29839900 0.3047830 0.00000000 0.00000000 1.22798300 $ P-TYPE FUNCTIONS 4 2 0 15.0576100 0.51154100 0.00000000 3.8190080 0.61282000 0.00000000 0.8883460 0.00000000 0.34804700 0.3047830 0.00000000 0.72225200 a 18 $ ARGON (6S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 6 3 0 257.8966190 0.43012800 0.00000000 0.00000000 45.9054680 0.67891400 0.00000000 0.00000000 17.4552940 0.00000000 0.04947200 0.00000000 4.4271240 0.00000000 0.96378200 0.00000000 1.0530930 0.00000000 0.00000000 -0.29839900 0.3613060 0.00000000 0.00000000 1.22798300 $ P-TYPE FUNCTIONS 4 2 0 17.4552940 0.51154100 0.00000000 4.4271240 0.61282000 0.00000000 1.0530930 0.00000000 0.34804700 0.3613060 0.00000000 0.72225200 a 19 $ POTASSIUM (8S,6P) -> [4S,3P] $ S-TYPE FUNCTIONS 8 4 0 295.0121465 0.43012850 0.00000000 0.00000000 0.00000000 52.5120134 0.67891353 0.00000000 0.00000000 0.00000000 20.2525924 0.00000000 0.04947177 0.00000000 0.00000000 5.1365922 0.00000000 0.96378241 0.00000000 0.00000000 1.4669665 0.00000000 0.00000000 -0.29839860 0.00000000 0.5033015 0.00000000 0.00000000 1.22798289 0.00000000 0.2540481 0.00000000 0.00000000 0.00000000 -0.66156030 0.1022398 0.00000000 0.00000000 0.00000000 1.51075413 $ P-TYPE FUNCTIONS 6 3 0 20.2525924 0.51154071 0.00000000 0.00000000 5.1365922 0.61281990 0.00000000 0.00000000 1.4669665 0.00000000 0.34804719 0.00000000 0.5033015 0.00000000 0.72225232 0.00000000 0.2540481 0.00000000 0.00000000 0.13098905 0.1022398 0.00000000 0.00000000 0.89464313 a 20 $ CALCIUM (8S,6P) -> [4S,3P] $ S-TYPE FUNCTIONS 8 4 0 326.5671727 0.43012850 0.00000000 0.00000000 0.00000000 58.1287921 0.67891353 0.00000000 0.00000000 0.00000000 23.0191510 0.00000000 0.04947177 0.00000000 0.00000000 5.8382645 0.00000000 0.96378241 0.00000000 0.00000000 1.7574695 0.00000000 0.00000000 -0.29839860 0.00000000 0.6029702 0.00000000 0.00000000 1.22798289 0.00000000 0.2297850 0.00000000 0.00000000 0.00000000 -0.66156030 0.0924753 0.00000000 0.00000000 0.00000000 1.51075413 $ P-TYPE FUNCTIONS 6 3 0 23.0191510 0.51154071 0.00000000 0.00000000 5.8382645 0.61281990 0.00000000 0.00000000 1.7574695 0.00000000 0.34804719 0.00000000 0.6029702 0.00000000 0.72225232 0.00000000 0.2297850 0.00000000 0.00000000 0.13098905 0.0924753 0.00000000 0.00000000 0.89464313 a 38 $ STRONTIUM (10S,8P,2D) -> [5S,4P,1D] $ S-TYPE FUNCTIONS 10 5 0 1185.7623300 0.43012850 0.00000000 0.00000000 0.00000000 0.00000000 211.0650970 0.67891353 0.00000000 0.00000000 0.00000000 0.00000000 101.8394821 0.00000000 0.04947177 0.00000000 0.00000000 0.00000000 25.8291818 0.00000000 0.96378241 0.00000000 0.00000000 0.00000000 12.5441116 0.00000000 0.00000000 -0.31217170 0.00000000 0.00000000 3.8797320 0.00000000 0.00000000 1.22539842 0.00000000 0.00000000 1.2405610 0.00000000 0.00000000 0.00000000 -0.66156030 0.00000000 0.4992547 0.00000000 0.00000000 0.00000000 1.51075413 0.00000000 0.2632281 0.00000000 0.00000000 0.00000000 0.00000000 -1.09368979 0.1273435 0.00000000 0.00000000 0.00000000 0.00000000 1.88137466 $ P-TYPE FUNCTIONS 8 4 0 101.8394821 0.51154071 0.00000000 0.00000000 0.00000000 25.8291818 0.61281990 0.00000000 0.00000000 0.00000000 12.5441116 0.00000000 0.29400252 0.00000000 0.00000000 3.8797320 0.00000000 0.78004159 0.00000000 0.00000000 1.2405610 0.00000000 0.00000000 0.13098905 0.00000000 0.4992547 0.00000000 0.00000000 0.89464313 0.00000000 0.2632281 0.00000000 0.00000000 0.00000000 -0.10474035 0.1273435 0.00000000 0.00000000 0.00000000 1.08762679 $ D-TYPE FUNCTIONS 2 1 0 12.5441116 0.60060425 3.8797320 0.52920406