%BASIS "aug-cc-pVDZ" CARTESIAN basis:( %Elements References %-------- ---------- % H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). % He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). %Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). %Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) %Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). %Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). %Elements References %-------- --------- % H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). % He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994). % B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96, % 6769 (1992). %Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). % % % BASIS SET: (4s,1p) -> [2s,1p] % AUGMENTING FUNCTIONS: Diffuse (1s,1p) hydrogen: "aug-cc-pVDZ": [ (type: [am = s] {exp coef:0} = { 13.010000000 0.19685000000E-01 1.9620000000 0.13797700000 0.44460000000 0.47814800000 }) (type: [am = s] {exp coef:0} = { 0.12200000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.29740000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.72700000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.14100000000 1.0000000000 }) ] % % BASIS SET: (4s,1p) -> [2s,1p] % AUGMENTING FUNCTIONS: Diffuse (1s,1p) helium: "aug-cc-pVDZ": [ (type: [am = s] {exp coef:0} = { 38.360000000 0.23809000000E-01 5.7700000000 0.15489100000 1.2400000000 0.46998700000 }) (type: [am = s] {exp coef:0} = { 0.29760000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.72550000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 1.2750000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.24730000000 1.0000000000 }) ] % % BASIS SET: (9s,4p,1d) -> [3s,2p,1d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) boron: "aug-cc-pVDZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 4570.0000000 0.69600000000E-03 -0.13900000000E-03 685.90000000 0.53530000000E-02 -0.10970000000E-02 156.50000000 0.27134000000E-01 -0.54440000000E-02 44.470000000 0.10138000000 -0.21916000000E-01 14.480000000 0.27205500000 -0.59751000000E-01 5.1310000000 0.44840300000 -0.13873200000 1.8980000000 0.29012300000 -0.13148200000 0.33290000000 0.14322000000E-01 0.53952600000 }) (type: [am = s] {exp coef:0} = { 0.10430000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.31050000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 6.0010000000 0.35481000000E-01 1.2410000000 0.19807200000 0.33640000000 0.50523000000 }) (type: [am = p] {exp coef:0} = { 0.95380000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.23780000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.34300000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.90400000000E-01 1.0000000000 }) ] % % BASIS SET: (9s,4p,1d) -> [3s,2p,1d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) carbon: "aug-cc-pVDZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 6665.0000000 0.69200000000E-03 -0.14600000000E-03 1000.0000000 0.53290000000E-02 -0.11540000000E-02 228.00000000 0.27077000000E-01 -0.57250000000E-02 64.710000000 0.10171800000 -0.23312000000E-01 21.060000000 0.27474000000 -0.63955000000E-01 7.4950000000 0.44856400000 -0.14998100000 2.7970000000 0.28507400000 -0.12726200000 0.52150000000 0.15204000000E-01 0.54452900000 }) (type: [am = s] {exp coef:0} = { 0.15960000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.46900000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 9.4390000000 0.38109000000E-01 2.0020000000 0.20948000000 0.54560000000 0.50855700000 }) (type: [am = p] {exp coef:0} = { 0.15170000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.40410000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.55000000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.15100000000 1.0000000000 }) ] % % BASIS SET: (9s,4p,1d) -> [3s,2p,1d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) nitrogen: "aug-cc-pVDZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 9046.0000000 0.70000000000E-03 -0.15300000000E-03 1357.0000000 0.53890000000E-02 -0.12080000000E-02 309.30000000 0.27406000000E-01 -0.59920000000E-02 87.730000000 0.10320700000 -0.24544000000E-01 28.560000000 0.27872300000 -0.67459000000E-01 10.210000000 0.44854000000 -0.15807800000 3.8380000000 0.27823800000 -0.12183100000 0.74660000000 0.15440000000E-01 0.54900300000 }) (type: [am = s] {exp coef:0} = { 0.22480000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.61240000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 13.550000000 0.39919000000E-01 2.9170000000 0.21716900000 0.79730000000 0.51031900000 }) (type: [am = p] {exp coef:0} = { 0.21850000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.56110000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.81700000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.23000000000 1.0000000000 }) ] % % BASIS SET: (9s,4p,1d) -> [3s,2p,1d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) oxygen: "aug-cc-pVDZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 11720.000000 0.71000000000E-03 -0.16000000000E-03 1759.0000000 0.54700000000E-02 -0.12630000000E-02 400.80000000 0.27837000000E-01 -0.62670000000E-02 113.70000000 0.10480000000 -0.25716000000E-01 37.030000000 0.28306200000 -0.70924000000E-01 13.270000000 0.44871900000 -0.16541100000 5.0250000000 0.27095200000 -0.11695500000 1.0130000000 0.15458000000E-01 0.55736800000 }) (type: [am = s] {exp coef:0} = { 0.30230000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.78960000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 17.700000000 0.43018000000E-01 3.8540000000 0.22891300000 1.0460000000 0.50872800000 }) (type: [am = p] {exp coef:0} = { 0.27530000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.68560000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.1850000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.33200000000 1.0000000000 }) ] % % BASIS SET: (9s,4p,1d) -> [3s,2p,1d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) fluorine: "aug-cc-pVDZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 14710.000000 0.72100000000E-03 -0.16500000000E-03 2207.0000000 0.55530000000E-02 -0.13080000000E-02 502.80000000 0.28267000000E-01 -0.64950000000E-02 142.60000000 0.10644400000 -0.26691000000E-01 46.470000000 0.28681400000 -0.73690000000E-01 16.700000000 0.44864100000 -0.17077600000 6.3560000000 0.26476100000 -0.11232700000 1.3160000000 0.15333000000E-01 0.56281400000 }) (type: [am = s] {exp coef:0} = { 0.38970000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.98630000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 22.670000000 0.44878000000E-01 4.9770000000 0.23571800000 1.3470000000 0.50852100000 }) (type: [am = p] {exp coef:0} = { 0.34710000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.85020000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.6400000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.46400000000 1.0000000000 }) ] % % BASIS SET: (9s,4p,1d) -> [3s,2p,1d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) neon: "aug-cc-pVDZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 17880.000000 0.73800000000E-03 -0.17200000000E-03 2683.0000000 0.56770000000E-02 -0.13570000000E-02 611.50000000 0.28883000000E-01 -0.67370000000E-02 173.50000000 0.10854000000 -0.27663000000E-01 56.640000000 0.29090700000 -0.76208000000E-01 20.420000000 0.44832400000 -0.17522700000 7.8100000000 0.25802600000 -0.10703800000 1.6530000000 0.15063000000E-01 0.56705000000 }) (type: [am = s] {exp coef:0} = { 0.48690000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.12300000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 28.390000000 0.46087000000E-01 6.2700000000 0.24018100000 1.6950000000 0.50874400000 }) (type: [am = p] {exp coef:0} = { 0.43170000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.10640000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 2.2020000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.63100000000 1.0000000000 }) ] % % BASIS SET: (12s,8p,1d) -> [4s,3p,1d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) aluminum: "aug-cc-pVDZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 64150.000000 0.29025000000E-03 -0.75804800000E-04 0.17507800000E-04 9617.0000000 0.22506400000E-02 -0.58179100000E-03 0.13420800000E-03 2189.0000000 0.11645900000E-01 -0.30811300000E-02 0.71244200000E-03 620.50000000 0.46737700000E-01 -0.12311200000E-01 0.28433000000E-02 202.70000000 0.14629900000 -0.41978100000E-01 0.97684200000E-02 73.150000000 0.33028300000 -0.10337100000 0.24185000000E-01 28.550000000 0.41586100000 -0.19630800000 0.47499300000E-01 11.770000000 0.18925300000 -0.83000200000E-01 0.20362100000E-01 3.3000000000 0.11588900000E-01 0.54104000000 -0.15878800000 1.1730000000 -0.12838500000E-02 0.57879600000 -0.31169400000 0.17520000000 0.42588300000E-03 0.28814700000E-01 0.62014700000 }) (type: [am = s] {exp coef:0} = { 0.64730000000E-01 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.23100000000E-01 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 258.80000000 0.40684700000E-02 -0.74805300000E-03 60.890000000 0.30681500000E-01 -0.54579600000E-02 19.140000000 0.12914900000 -0.24537100000E-01 6.8810000000 0.32083100000 -0.58213800000E-01 2.5740000000 0.45381500000 -0.98375600000E-01 0.95720000000 0.27506600000 -0.26006400000E-01 0.20990000000 0.19080700000E-01 0.46402000000 }) (type: [am = p] {exp coef:0} = { 0.59860000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.15300000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.18900000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.53500000000E-01 1.0000000000 }) ] % % BASIS SET: (12s,8p,1d) -> [4s,3p,1d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) silicon: "aug-cc-pVDZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 78860.000000 0.27044300000E-03 -0.72317700000E-04 0.18511300000E-04 11820.000000 0.20971700000E-02 -0.55511600000E-03 0.14223600000E-03 2692.0000000 0.10850600000E-01 -0.29380500000E-02 0.75218500000E-03 763.40000000 0.43675400000E-01 -0.11768700000E-01 0.30227900000E-02 249.60000000 0.13765300000 -0.40290700000E-01 0.10367700000E-01 90.280000000 0.31664400000 -0.10060900000 0.26256300000E-01 35.290000000 0.41858100000 -0.19652800000 0.52398900000E-01 14.510000000 0.21021200000 -0.10238200000 0.29095900000E-01 4.0530000000 0.14495200000E-01 0.52719000000 -0.17800300000 1.4820000000 -0.20359000000E-02 0.59325100000 -0.34687400000 0.25170000000 0.62418600000E-03 0.33265200000E-01 0.62302000000 }) (type: [am = s] {exp coef:0} = { 0.92430000000E-01 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.33200000000E-01 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 315.90000000 0.39265600000E-02 -0.85830200000E-03 74.420000000 0.29881100000E-01 -0.63032800000E-02 23.480000000 0.12721200000 -0.28825500000E-01 8.4880000000 0.32094300000 -0.69456000000E-01 3.2170000000 0.45542900000 -0.11949300000 1.2290000000 0.26856300000 -0.19958100000E-01 0.29640000000 0.18833600000E-01 0.51026800000 }) (type: [am = p] {exp coef:0} = { 0.87680000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.25000000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.27500000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.82300000000E-01 1.0000000000 }) ] % % BASIS SET: (12s,8p,1d) -> [4s,3p,1d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) phosphorus: "aug-cc-pVDZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 94840.000000 0.25550900000E-03 -0.69693900000E-04 0.19119900000E-04 14220.000000 0.19819300000E-02 -0.53526600000E-03 0.14722300000E-03 3236.0000000 0.10276000000E-01 -0.28370900000E-02 0.77791200000E-03 917.10000000 0.41482300000E-01 -0.11398300000E-01 0.31454600000E-02 299.50000000 0.13198400000 -0.39292900000E-01 0.10820000000E-01 108.10000000 0.30866200000 -0.99636400000E-01 0.27995700000E-01 42.180000000 0.42064700000 -0.19798300000 0.56397800000E-01 17.280000000 0.22287800000 -0.11486000000 0.35819000000E-01 4.8580000000 0.16403500000E-01 0.51859500000 -0.19338700000 1.8180000000 -0.25425500000E-02 0.60184700000 -0.37209700000 0.33720000000 0.74805000000E-03 0.36861200000E-01 0.62424600000 }) (type: [am = s] {exp coef:0} = { 0.12320000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.41700000000E-01 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 370.50000000 0.39500500000E-02 -0.95983200000E-03 87.330000000 0.30249200000E-01 -0.71117700000E-02 27.590000000 0.12955400000 -0.32712200000E-01 10.000000000 0.32759400000 -0.79578400000E-01 3.8250000000 0.45699200000 -0.13501600000 1.4940000000 0.25308600000 -0.91058500000E-02 0.39210000000 0.16879800000E-01 0.53780200000 }) (type: [am = p] {exp coef:0} = { 0.11860000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.34300000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.37300000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.11300000000 1.0000000000 }) ] % % BASIS SET: (12s,8p,1d) -> [4s,3p,1d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) sulfur: "aug-cc-pVDZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 110800.00000 0.24763500000E-03 -0.68703900000E-04 0.19907700000E-04 16610.000000 0.19202600000E-02 -0.52768100000E-03 0.15348300000E-03 3781.0000000 0.99619200000E-02 -0.27967100000E-02 0.80950300000E-03 1071.0000000 0.40297500000E-01 -0.11265100000E-01 0.32897400000E-02 349.80000000 0.12860400000 -0.38883400000E-01 0.11296700000E-01 126.30000000 0.30348000000 -0.99502500000E-01 0.29638500000E-01 49.260000000 0.42143200000 -0.19974000000 0.59985100000E-01 20.160000000 0.23078100000 -0.12336000000 0.41324800000E-01 5.7200000000 0.17897100000E-01 0.51319400000 -0.20747400000 2.1820000000 -0.29751600000E-02 0.60712000000 -0.39288900000 0.43270000000 0.84952200000E-03 0.39675300000E-01 0.63284000000 }) (type: [am = s] {exp coef:0} = { 0.15700000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.50700000000E-01 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 399.70000000 0.44754100000E-02 -0.11625100000E-02 94.190000000 0.34170800000E-01 -0.86566400000E-02 29.750000000 0.14425000000 -0.39088600000E-01 10.770000000 0.35392800000 -0.93462500000E-01 4.1190000000 0.45908500000 -0.14799400000 1.6250000000 0.20638300000 0.30190400000E-01 0.47260000000 0.10214100000E-01 0.56157300000 }) (type: [am = p] {exp coef:0} = { 0.14070000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.39900000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.47900000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.15200000000 1.0000000000 }) ] % % BASIS SET: (12s,8p,1d) -> [4s,3p,1d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) chlorine: "aug-cc-pVDZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 127900.00000 0.24115300000E-03 -0.67892200000E-04 0.20498600000E-04 19170.000000 0.18709500000E-02 -0.52183600000E-03 0.15829800000E-03 4363.0000000 0.97082700000E-02 -0.27651300000E-02 0.83363900000E-03 1236.0000000 0.39315300000E-01 -0.11153700000E-01 0.33988000000E-02 403.60000000 0.12593200000 -0.38591900000E-01 0.11673800000E-01 145.70000000 0.29934100000 -0.99484800000E-01 0.30962200000E-01 56.810000000 0.42188600000 -0.20139200000 0.62953300000E-01 23.230000000 0.23720100000 -0.13031300000 0.46025700000E-01 6.6440000000 0.19153100000E-01 0.50944300000 -0.21931200000 2.5750000000 -0.33479200000E-02 0.61072500000 -0.40877300000 0.53710000000 0.92988300000E-03 0.42154900000E-01 0.63846500000 }) (type: [am = s] {exp coef:0} = { 0.19380000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.60800000000E-01 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 417.60000000 0.52598200000E-02 -0.14357000000E-02 98.330000000 0.39833200000E-01 -0.10779600000E-01 31.040000000 0.16465500000 -0.47007500000E-01 11.190000000 0.38732200000 -0.11103000000 4.2490000000 0.45707200000 -0.15327500000 1.6240000000 0.15163600000 0.89460900000E-01 0.53220000000 0.18161500000E-02 0.57944400000 }) (type: [am = p] {exp coef:0} = { 0.16200000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.46600000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.60000000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.19600000000 1.0000000000 }) ] % % BASIS SET: (12s,8p,1d) -> [4s,3p,1d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) argon: "aug-cc-pVDZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 145700.00000 0.23670000000E-03 -0.67491000000E-04 0.21045700000E-04 21840.000000 0.18352300000E-02 -0.51852200000E-03 0.16256500000E-03 4972.0000000 0.95286000000E-02 -0.27482500000E-02 0.85546300000E-03 1408.0000000 0.38628300000E-01 -0.11100700000E-01 0.34974500000E-02 459.70000000 0.12408100000 -0.38482000000E-01 0.12015600000E-01 165.90000000 0.29647100000 -0.99759900000E-01 0.32136800000E-01 64.690000000 0.42206800000 -0.20308800000 0.65527900000E-01 26.440000000 0.24171100000 -0.13560800000 0.49937000000E-01 7.6280000000 0.20050900000E-01 0.50719500000 -0.22976900000 2.9960000000 -0.36100000000E-02 0.61289800000 -0.42100600000 0.65040000000 0.97560700000E-03 0.44296800000E-01 0.64233100000 }) (type: [am = s] {exp coef:0} = { 0.23370000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.70900000000E-01 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 453.70000000 0.57055500000E-02 -0.16065500000E-02 106.80000000 0.43046000000E-01 -0.12171400000E-01 33.730000000 0.17659100000 -0.52078900000E-01 12.130000000 0.40686300000 -0.12373700000 4.5940000000 0.45254900000 -0.15161900000 1.6780000000 0.12280100000 0.14242500000 0.59090000000 -0.44599600000E-02 0.58450100000 }) (type: [am = p] {exp coef:0} = { 0.18520000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.53300000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.73800000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.24000000000 1.0000000000 }) ] % % BASIS SET: (14s,11p,6d) -> [5s,4p,2d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) gallium: "aug-cc-pVDZ": [ (type: [am = s am = s am = s am = s] {exp coef:0 coef:1 coef:2 coef:3} = { 485130.00000 0.20680000000E-03 -0.64300000000E-04 0.24500000000E-04 -0.57000000000E-05 72719.000000 0.16047000000E-02 -0.49540000000E-03 0.18950000000E-03 -0.44000000000E-04 16552.000000 0.83402000000E-02 -0.26208000000E-02 0.99640000000E-03 -0.23050000000E-03 4687.8000000 0.34024800000E-01 -0.10683900000E-01 0.41082000000E-02 -0.95440000000E-03 1529.1000000 0.11116990000 -0.37412300000E-01 0.14293800000E-01 -0.33055000000E-02 551.81000000 0.27539300000 -0.10096360000 0.39803400000E-01 -0.92888000000E-02 215.18000000 0.42126280000 -0.21451410000 0.85594000000E-01 -0.19864400000E-01 88.174000000 0.27389060000 -0.17522970000 0.79630500000E-01 -0.19088800000E-01 27.154000000 0.28372000000E-01 0.48315990000 -0.29391070000 0.73235600000E-01 11.503000000 -0.62931000000E-02 0.63236770000 -0.52639140000 0.13415260000 3.3018000000 0.20606000000E-02 0.68494200000E-01 0.58642490000 -0.18319290000 1.3314000000 -0.92690000000E-03 -0.11871200000E-01 0.67263470000 -0.35713080000 0.19316000000 0.22730000000E-03 0.26652000000E-02 0.27612300000E-01 0.62460130000 }) (type: [am = s] {exp coef:0} = { 0.70895000000E-01 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.24348000000E-01 1.0000000000 }) (type: [am = p am = p am = p] {exp coef:0 coef:1 coef:2} = { 3248.6000000 0.15260000000E-02 -0.58030000000E-03 0.95000000000E-04 769.97000000 0.12748600000E-01 -0.48647000000E-02 0.78320000000E-03 248.20000000 0.63374200000E-01 -0.24839400000E-01 0.40855000000E-02 93.364000000 0.20657750000 -0.84175900000E-01 0.13598700000E-01 38.251000000 0.40929630000 -0.18008850000 0.30269500000E-01 16.422000000 0.39191830000 -0.15855550000 0.24179000000E-01 6.7918000000 0.10294410000 0.23553760000 -0.42377700000E-01 2.8336000000 -0.72030000000E-03 0.58205870000 -0.12656610000 1.1062000000 0.20950000000E-02 0.33666190000 -0.49944400000E-01 0.22250000000 -0.32900000000E-03 0.17191200000E-01 0.44941990000 }) (type: [am = p] {exp coef:0} = { 0.61772000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.15164000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 65.337000000 0.27382500000E-01 18.497000000 0.15108050000 6.3150000000 0.37492170000 2.1635000000 0.47507990000 0.66675000000 0.29827500000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.18840000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.53700000000E-01 1.0000000000 }) ] % % BASIS SET: (14s,11p,6d) -> [5s,4p,2d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) germanium: "aug-cc-pVDZ": [ (type: [am = s am = s am = s am = s] {exp coef:0 coef:1 coef:2 coef:3} = { 521800.00000 0.20450000000E-03 -0.63800000000E-04 0.24600000000E-04 -0.63000000000E-05 78214.000000 0.15868000000E-02 -0.49160000000E-03 0.19000000000E-03 -0.48600000000E-04 17803.000000 0.82480000000E-02 -0.26002000000E-02 0.99930000000E-03 -0.25530000000E-03 5041.9000000 0.33664900000E-01 -0.10608000000E-01 0.41200000000E-02 -0.10560000000E-02 1644.5000000 0.11012490000 -0.37160200000E-01 0.14355700000E-01 -0.36674000000E-02 593.43000000 0.27356070000 -0.10057900000 0.40037500000E-01 -0.10305300000E-01 231.36000000 0.42106700000 -0.21439770000 0.86579400000E-01 -0.22220000000E-01 94.762000000 0.27667910000 -0.17826170000 0.81586100000E-01 -0.21527500000E-01 29.274000000 0.29218000000E-01 0.47774040000 -0.29347700000 0.80675200000E-01 12.450000000 -0.65903000000E-02 0.63559830000 -0.53679830000 0.15249580000 3.6463000000 0.22430000000E-02 0.72217400000E-01 0.56379850000 -0.19805280000 1.5025000000 -0.10382000000E-02 -0.12726500000E-01 0.69471820000 -0.40739540000 0.24503000000 0.26950000000E-03 0.29608000000E-02 0.31573000000E-01 0.64772880000 }) (type: [am = s] {exp coef:0} = { 0.91594000000E-01 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.33961000000E-01 1.0000000000 }) (type: [am = p am = p am = p] {exp coef:0 coef:1 coef:2} = { 3568.1000000 0.14591000000E-02 -0.56300000000E-03 0.11150000000E-03 845.72000000 0.12217600000E-01 -0.47354000000E-02 0.92120000000E-03 272.74000000 0.61049000000E-01 -0.24264300000E-01 0.48273000000E-02 102.68000000 0.20080390000 -0.83090000000E-01 0.16227200000E-01 42.148000000 0.40389420000 -0.18002470000 0.36635400000E-01 18.149000000 0.39700270000 -0.16632950000 0.30786700000E-01 7.5934000000 0.11054810000 0.21937170000 -0.48064300000E-01 3.1964000000 0.76800000000E-04 0.58202390000 -0.15598040000 1.2743000000 0.21263000000E-02 0.34777200000 -0.63237000000E-01 0.28258000000 -0.37440000000E-03 0.19245500000E-01 0.50408190000 }) (type: [am = p] {exp coef:0} = { 0.84090000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.23945000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 74.762000000 0.25768400000E-01 21.302000000 0.14544210000 7.3436000000 0.37137210000 2.5651000000 0.48000020000 0.81970000000 0.28968000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.24700000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.77100000000E-01 1.0000000000 }) ] % % BASIS SET: (14s,11p,6d) -> [5s,4p,2d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) arsenic: "aug-cc-pVDZ": [ (type: [am = s am = s am = s am = s] {exp coef:0 coef:1 coef:2 coef:3} = { 559583.79000 0.20240000000E-03 -0.63400000000E-04 0.24600000000E-04 -0.68000000000E-05 83879.330000 0.15709000000E-02 -0.48830000000E-03 0.19070000000E-03 -0.52500000000E-04 19092.668000 0.81662000000E-02 -0.25821000000E-02 0.10031000000E-02 -0.27560000000E-03 5407.3925000 0.33339900000E-01 -0.10540200000E-01 0.41353000000E-02 -0.11389000000E-02 1763.7559000 0.10917260000 -0.36932500000E-01 0.14425900000E-01 -0.39646000000E-02 636.45672000 0.27188530000 -0.10023550000 0.40296200000E-01 -0.11142300000E-01 248.08843000 0.42085090000 -0.21429480000 0.87567000000E-01 -0.24199100000E-01 101.57851000 0.27922570000 -0.18105260000 0.83517800000E-01 -0.23633900000E-01 31.475513000 0.30030100000E-01 0.47254100000 -0.29329350000 0.86631700000E-01 13.437282000 -0.68804000000E-02 0.63861940000 -0.54705200000 0.16858390000 4.0086900000 0.24240000000E-02 0.75810700000E-01 0.54387380000 -0.20914250000 1.6849290000 -0.11491000000E-02 -0.13527800000E-01 0.71435910000 -0.45009180000 0.30001900000 0.30950000000E-03 0.31970000000E-02 0.35344300000E-01 0.66039780000 }) (type: [am = s] {exp coef:0} = { 0.11358700000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.41152000000E-01 1.0000000000 }) (type: [am = p am = p am = p] {exp coef:0 coef:1 coef:2} = { 3886.3564000 0.14097000000E-02 -0.55190000000E-03 0.12360000000E-03 921.20201000 0.11827700000E-01 -0.46550000000E-02 0.10240000000E-02 297.19319000 0.59328000000E-01 -0.23917600000E-01 0.53805000000E-02 111.97508000 0.19651150000 -0.82562700000E-01 0.18244300000E-01 46.034621000 0.39978910000 -0.18067910000 0.41597900000E-01 19.874194000 0.40046530000 -0.17248480000 0.36299800000E-01 8.3860880000 0.11641960000 0.20867000000 -0.52356900000E-01 3.5587280000 0.69180000000E-03 0.58236220000 -0.17916670000 1.4472820000 0.21633000000E-02 0.35374650000 -0.74047700000E-01 0.34777900000 -0.41500000000E-03 0.20643900000E-01 0.53580940000 }) (type: [am = p] {exp coef:0} = { 0.10769900000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.31268000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 84.424234000 0.24528800000E-01 24.181589000 0.14113400000 8.4017770000 0.36875790000 2.9805020000 0.48406260000 0.97900300000 0.28244340000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.30980000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.10780000000 1.0000000000 }) ] % % BASIS SET: (14s,11p,6d) -> [5s,4p,2d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) selenium: "aug-cc-pVDZ": [ (type: [am = s am = s am = s am = s] {exp coef:0 coef:1 coef:2 coef:3} = { 598990.00000 0.20040000000E-03 -0.62900000000E-04 0.24700000000E-04 -0.72000000000E-05 89783.000000 0.15554000000E-02 -0.48500000000E-03 0.19130000000E-03 -0.55900000000E-04 20435.000000 0.80872000000E-02 -0.25644000000E-02 0.10068000000E-02 -0.29380000000E-03 5786.9000000 0.33034400000E-01 -0.10476100000E-01 0.41514000000E-02 -0.12136000000E-02 1887.3000000 0.10829240000 -0.36722300000E-01 0.14499100000E-01 -0.42340000000E-02 680.97000000 0.27033610000 -0.99922500000E-01 0.40565800000E-01 -0.11903500000E-01 265.39000000 0.42062360000 -0.21419730000 0.88536400000E-01 -0.26020600000E-01 108.63000000 0.28159220000 -0.18365930000 0.85421200000E-01 -0.25614800000E-01 33.760000000 0.30811000000E-01 0.46754540000 -0.29325810000 0.91942700000E-01 14.465000000 -0.71617000000E-02 0.64147400000 -0.55707270000 0.18387000000 4.3890000000 0.26022000000E-02 0.79256900000E-01 0.52614360000 -0.21884610000 1.8783000000 -0.12583000000E-02 -0.14269700000E-01 0.73203710000 -0.48965240000 0.35859000000 0.34650000000E-03 0.33792000000E-02 0.38824600000E-01 0.67758180000 }) (type: [am = s] {exp coef:0} = { 0.13649000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.48747000000E-01 1.0000000000 }) (type: [am = p am = p am = p] {exp coef:0 coef:1 coef:2} = { 4135.6000000 0.14127000000E-02 -0.56100000000E-03 0.13660000000E-03 980.34000000 0.11858800000E-01 -0.47340000000E-02 0.11308000000E-02 316.35000000 0.59515300000E-01 -0.24350400000E-01 0.59581000000E-02 119.25000000 0.19722010000 -0.84107100000E-01 0.20186600000E-01 49.068000000 0.40074390000 -0.18413840000 0.46193900000E-01 21.212000000 0.39947400000 -0.17350040000 0.39405000000E-01 8.9462000000 0.11533640000 0.21672630000 -0.59284600000E-01 3.8236000000 0.22190000000E-03 0.58500990000 -0.20146630000 1.5883000000 0.22838000000E-02 0.34168160000 -0.68782100000E-01 0.40969000000 -0.47560000000E-03 0.19912500000E-01 0.55959440000 }) (type: [am = p] {exp coef:0} = { 0.12459000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.35492000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 94.472000000 0.23498200000E-01 27.180000000 0.13751830000 9.5068000000 0.36648240000 3.4168000000 0.48747170000 1.1479000000 0.27657690000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.36820000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.12830000000 1.0000000000 }) ] % % BASIS SET: (14s,11p,6d) -> [5s,4p,2d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) bromine: "aug-cc-pVDZ": [ (type: [am = s am = s am = s am = s] {exp coef:0 coef:1 coef:2 coef:3} = { 640100.00000 0.19840000000E-03 -0.62500000000E-04 0.24800000000E-04 -0.76000000000E-05 95938.000000 0.15400000000E-02 -0.48160000000E-03 0.19190000000E-03 -0.58800000000E-04 21833.000000 0.80096000000E-02 -0.25466000000E-02 0.10100000000E-02 -0.30920000000E-03 6181.9000000 0.32734100000E-01 -0.10411200000E-01 0.41659000000E-02 -0.12766000000E-02 2015.7000000 0.10744800000 -0.36517900000E-01 0.14568300000E-01 -0.44634000000E-02 727.10000000 0.26889460000 -0.99629500000E-01 0.40834500000E-01 -0.12557500000E-01 283.28000000 0.42044110000 -0.21413100000 0.89485900000E-01 -0.27614500000E-01 115.91000000 0.28380410000 -0.18609110000 0.87278600000E-01 -0.27394500000E-01 36.124000000 0.31545500000E-01 0.46282610000 -0.29336440000 0.96409400000E-01 15.532000000 -0.74268000000E-02 0.64411410000 -0.56671090000 0.19768710000 4.7857000000 0.27728000000E-02 0.82550200000E-01 0.51056580000 -0.22666930000 2.0817000000 -0.13635000000E-02 -0.14969400000E-01 0.74772140000 -0.52411650000 0.42028000000 0.38120000000E-03 0.35288000000E-02 0.42151200000E-01 0.68898650000 }) (type: [am = s] {exp coef:0} = { 0.16069000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.56946000000E-01 1.0000000000 }) (type: [am = p am = p am = p] {exp coef:0 coef:1 coef:2} = { 4340.8000000 0.14448000000E-02 -0.58190000000E-03 0.15180000000E-03 1028.9000000 0.12128800000E-01 -0.49065000000E-02 0.12563000000E-02 332.02000000 0.60807700000E-01 -0.25251400000E-01 0.66224000000E-02 125.16000000 0.20093580000 -0.86944500000E-01 0.22381600000E-01 51.511000000 0.40474190000 -0.18934220000 0.50971700000E-01 22.281000000 0.39571510000 -0.17108820000 0.41400900000E-01 9.3417000000 0.11022130000 0.23687550000 -0.70397000000E-01 4.0132000000 -0.90900000000E-03 0.58984000000 -0.22325400000 1.7002000000 0.24832000000E-02 0.31719440000 -0.56417900000E-01 0.47194000000 -0.57440000000E-03 0.17983300000E-01 0.58080790000 }) (type: [am = p] {exp coef:0} = { 0.14421000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.41049000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 104.83000000 0.22658300000E-01 30.272000000 0.13458950000 10.649000000 0.36471810000 3.8696000000 0.49041960000 1.3239000000 0.27138850000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.40980000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.17190000000 1.0000000000 }) ] % % BASIS SET: (14s,11p,6d) -> [5s,4p,2d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) krypton: "aug-cc-pVDZ": [ (type: [am = s am = s am = s am = s] {exp coef:0 coef:1 coef:2 coef:3} = { 681358.82000 0.19690000000E-03 -0.62200000000E-04 0.24900000000E-04 -0.79000000000E-05 102126.48000 0.15286000000E-02 -0.47940000000E-03 0.19280000000E-03 -0.61400000000E-04 23243.710000 0.79500000000E-02 -0.25341000000E-02 0.10149000000E-02 -0.32300000000E-03 6582.0073000 0.32493800000E-01 -0.10363600000E-01 0.41857000000E-02 -0.13330000000E-02 2146.4286000 0.10672400000 -0.36351600000E-01 0.14645900000E-01 -0.46672000000E-02 774.33782000 0.26757010000 -0.99373700000E-01 0.41107000000E-01 -0.13135200000E-01 301.67020000 0.42018510000 -0.21406100000 0.90395500000E-01 -0.29034200000E-01 123.41184000 0.28580150000 -0.18831920000 0.89062300000E-01 -0.29017300000E-01 38.567551000 0.32246100000E-01 0.45838160000 -0.29357180000 0.10026640000 16.637379000 -0.76828000000E-02 0.64656640000 -0.57596980000 0.21038180000 5.1987950000 0.29393000000E-02 0.85657900000E-01 0.49685780000 -0.23324710000 2.2948140000 -0.14662000000E-02 -0.15612300000E-01 0.76168950000 -0.55464970000 0.48521100000 0.41440000000E-03 0.36490000000E-02 0.45326700000E-01 0.69695220000 }) (type: [am = s] {exp coef:0} = { 0.18627000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.65145000000E-01 1.0000000000 }) (type: [am = p am = p am = p] {exp coef:0 coef:1 coef:2} = { 4474.2699000 0.15195000000E-02 -0.62080000000E-03 0.17010000000E-03 1060.5790000 0.12742400000E-01 -0.52212000000E-02 0.14064000000E-02 342.20812000 0.63646500000E-01 -0.26846300000E-01 0.73963000000E-02 128.99842000 0.20856350000 -0.91582300000E-01 0.24825400000E-01 53.087222000 0.41224230000 -0.19681640000 0.55715500000E-01 22.959425000 0.38781030000 -0.16347500000 0.41213200000E-01 9.5073000000 0.10038200000 0.27382040000 -0.87605700000E-01 4.0830550000 -0.25078000000E-02 0.59815920000 -0.24405860000 1.7504460000 0.27139000000E-02 0.27504530000 -0.29500700000E-01 0.52919000000 -0.69770000000E-03 0.12770600000E-01 0.60122950000 }) (type: [am = p] {exp coef:0} = { 0.16436900000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.46606000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 115.52532000 0.21955700000E-01 33.465246000 0.13216200000 11.830459000 0.36334840000 4.3397710000 0.49295820000 1.5075240000 0.26675600000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.50300000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.21550000000 1.0000000000 }) ] )