%BASIS "4-31G" CARTESIAN basis:( %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 SET: (4s) -> [2s] hydrogen: "4-31G": [ (type: [am = s] {exp coef:0} = { 18.731137000 0.03349460 2.825394400 0.23472690 0.640121700 0.81375730 }) (type: [am = s] {exp coef:0} = { 0.161277800 1.00000000 }) ] % % BASIS SET: (4s) -> [2s] helium: "4-31G": [ (type: [am = s] {exp coef:0} = { 38.421634000 0.02376600 5.778030000 0.15467900 1.241774000 0.46963000 }) (type: [am = s] {exp coef:0} = { 0.297964000 1.00000000 }) ] % % BASIS SET: (8s,3p) -> [3s,2p] lithium: "4-31G": [ (type: [am = s] {exp coef:0} = { 275.394440000 0.00612185 41.435175000 0.04511296 9.366993800 0.19269415 2.537725300 0.46854421 0.746636500 0.44060752 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.734564300 -0.25253680 0.14359173 0.087198000 1.09734080 0.94780305 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.040438700 1.00000000 1.00000000 }) ] % % BASIS SET: (8s,3p) -> [3s,2p] beryllium: "4-31G": [ (type: [am = s] {exp coef:0} = { 554.010000000 0.00540997 83.263100000 0.04025150 18.863500000 0.17685800 5.177820000 0.45255900 1.556020000 0.47029300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.441752491 -0.47742900 0.20114200 0.301861060 1.24745000 0.88448300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.100961387 1.00000000 1.00000000 }) ] % % BASIS SET: (8s,4p) -> [3s,2p] boron: "4-31G": [ (type: [am = s] {exp coef:0} = { 330.752850000 0.01799420 49.843865000 0.12469370 11.117054000 0.43433540 2.922724300 0.56097940 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 5.681264600 -0.13038710 0.06374290 1.454404600 -0.25143440 0.27613310 0.428378600 1.20512920 0.77738660 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.144219200 1.00000000 1.00000000 }) ] % % BASIS SET: (8S,4P) -> [3S,2P] carbon: "4-31G": [ (type: [am = s] {exp coef:0} = { 486.966930000 0.01772580 73.371094000 0.12347870 16.413458000 0.43387540 4.344983600 0.56150420 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 8.673525300 -0.12138370 0.06354540 2.096619300 -0.22733850 0.29826780 0.604651300 1.18517390 0.76210320 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.183557800 1.00000000 1.00000000 }) ] % % BASIS SET: (8S,4P) -> [3S,2P] nitrogen: "4-31G": [ (type: [am = s] {exp coef:0} = { 671.279500000 0.01759825 101.201700000 0.12284624 22.699970000 0.43378214 6.040609000 0.56141822 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 12.393599700 -0.11748930 0.06402034 2.922382800 -0.21399402 0.31120256 0.832528080 1.17450211 0.75274824 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.225964000 1.00000000 1.00000000 }) ] % % BASIS SET: (8S,4P) -> [3S,2P] oxygen: "4-31G": [ (type: [am = s] {exp coef:0} = { 883.272860000 0.01755060 133.129280000 0.12282920 29.906408000 0.43488360 7.978677200 0.56001080 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 16.194447000 -0.11340100 0.06854530 3.780086000 -0.17728650 0.33122540 1.070983600 1.15040790 0.73460790 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.283879800 1.00000000 1.00000000 }) ] % % BASIS SET: (8S,4P) -> [3S,2P] fluorine: "4-31G": [ (type: [am = s] {exp coef:0} = { 1126.163000000 0.01747580 169.743200000 0.12252300 38.181510000 0.43499900 10.212040000 0.55981200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 21.495370000 -0.11105700 0.06988800 4.989778000 -0.16832200 0.33938800 1.403574000 1.14362600 0.72795900 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.373031800 1.00000000 1.00000000 }) ] % % BASIS SET: (8S,4P) -> [3S,2P] neon: "4-31G": [ (type: [am = s] {exp coef:0} = { 1397.932100000 0.01742381 210.769780000 0.12227275 47.467257000 0.43501423 12.722626000 0.55971464 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 27.213033000 -0.10960944 0.07044031 6.294134400 -0.16412489 0.34399305 1.760051300 1.14015159 0.72451496 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.461867000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,8p) -> [4s,3p] phosphorus: "4-31G": [ (type: [am = s] {exp coef:0} = { 3018.671800000 0.01852131 455.127121000 0.12990486 102.314730000 0.45510029 27.617847300 0.53313186 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 114.429401000 -0.02475030 0.02741400 26.582295900 -0.13509246 0.16907914 7.871888900 0.22773608 0.46910209 2.487857250 0.87559312 0.51815306 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 50.750619000 -0.04511922 0.00377907 1.672862420 -0.85047299 -0.04634384 0.621097412 1.59628585 1.03394429 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.167016007 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,8p) -> [4s,3p] sulfur: "4-31G": [ (type: [am = s] {exp coef:0} = { 3442.124400000 0.01849210 518.913100000 0.12982200 116.690900000 0.45504180 31.571647000 0.53300840 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 127.440580000 -0.02726460 0.02915200 29.747667000 -0.14248340 0.17795970 8.834664200 0.25970430 0.48362370 2.817389800 0.85254730 0.49425530 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 3.729185400 -0.27753150 -0.03375090 1.406770200 -0.45764350 0.14571100 0.548110000 1.43168430 0.89828870 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.170380900 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,8p) -> [4s,3p] chlorine: "4-31G": [ (type: [am = s] {exp coef:0} = { 3910.302600000 0.01837940 589.551800000 0.12914010 132.593920000 0.45404480 35.903542000 0.53443940 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 147.765350000 -0.02674330 0.02886450 34.506075000 -0.14469110 0.17796470 10.286471000 0.25170350 0.48699980 3.311147300 0.85982030 0.48901840 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 4.280284910 -0.27039630 -0.03670280 1.641016670 -0.34162970 0.19184920 0.614478503 1.35002450 0.86433760 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.195659411 1.00000000 1.00000000 }) ] )