| 1 | %BASIS "aug-cc-pCVDZ" CARTESIAN
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| 2 | basis:(
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| 3 | %Elements References
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| 4 | %-------- ----------
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| 5 | % H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
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| 6 | % He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
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| 7 | %Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
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| 8 | %Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
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| 9 | %Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
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| 10 | %Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
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| 11 | %Elements References
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| 12 | %-------- ----------
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| 13 | % H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
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| 14 | %Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
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| 15 | % T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
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| 16 | %Al - Ar: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002)
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| 17 | %Ca : K.A. Peterson (to be published)
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| 18 | %Elements References
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| 19 | %-------- ---------
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| 20 | % H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
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| 21 | % He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
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| 22 | % B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
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| 23 | % 6769 (1992).
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| 24 | %Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
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| 25 | %
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| 26 | %
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| 27 | % BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
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| 28 | % AUGMENTING FUNCTIONS: Tight (1s,1p)
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| 29 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
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| 30 | boron: "aug-cc-pCVDZ": [
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| 31 | (type: [am = s am = s]
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| 32 | {exp coef:0 coef:1} = {
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| 33 | 4570.0000000 0.69600000000E-03 -0.13900000000E-03
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| 34 | 685.90000000 0.53530000000E-02 -0.10970000000E-02
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| 35 | 156.50000000 0.27134000000E-01 -0.54440000000E-02
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| 36 | 44.470000000 0.10138000000 -0.21916000000E-01
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| 37 | 14.480000000 0.27205500000 -0.59751000000E-01
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| 38 | 5.1310000000 0.44840300000 -0.13873200000
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| 39 | 1.8980000000 0.29012300000 -0.13148200000
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| 40 | 0.33290000000 0.14322000000E-01 0.53952600000
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| 41 | })
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| 42 | (type: [am = s]
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| 43 | {exp coef:0} = {
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| 44 | 0.10430000000 1.0000000000
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| 45 | })
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| 46 | (type: [am = s]
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| 47 | {exp coef:0} = {
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| 48 | 3.0660000000 1.0000000000
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| 49 | })
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| 50 | (type: [am = s]
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| 51 | {exp coef:0} = {
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| 52 | 0.31050000000E-01 1.0000000000
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| 53 | })
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| 54 | (type: [am = p]
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| 55 | {exp coef:0} = {
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| 56 | 6.0010000000 0.35481000000E-01
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| 57 | 1.2410000000 0.19807200000
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| 58 | 0.33640000000 0.50523000000
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| 59 | })
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| 60 | (type: [am = p]
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| 61 | {exp coef:0} = {
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| 62 | 0.95380000000E-01 1.0000000000
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| 63 | })
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| 64 | (type: [am = p]
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| 65 | {exp coef:0} = {
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| 66 | 9.9400000000 1.0000000000
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| 67 | })
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| 68 | (type: [am = p]
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| 69 | {exp coef:0} = {
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| 70 | 0.23780000000E-01 1.0000000000
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| 71 | })
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| 72 | (type: [(am = d puream = 1)]
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| 73 | {exp coef:0} = {
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| 74 | 0.34300000000 1.0000000000
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| 75 | })
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| 76 | (type: [(am = d puream = 1)]
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| 77 | {exp coef:0} = {
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| 78 | 0.90400000000E-01 1.0000000000
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| 79 | })
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| 80 | ]
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| 81 | %
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| 82 | % BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
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| 83 | % AUGMENTING FUNCTIONS: Tight (1s,1p)
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| 84 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
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| 85 | carbon: "aug-cc-pCVDZ": [
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| 86 | (type: [am = s am = s]
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| 87 | {exp coef:0 coef:1} = {
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| 88 | 6665.0000000 0.69200000000E-03 -0.14600000000E-03
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| 89 | 1000.0000000 0.53290000000E-02 -0.11540000000E-02
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| 90 | 228.00000000 0.27077000000E-01 -0.57250000000E-02
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| 91 | 64.710000000 0.10171800000 -0.23312000000E-01
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| 92 | 21.060000000 0.27474000000 -0.63955000000E-01
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| 93 | 7.4950000000 0.44856400000 -0.14998100000
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| 94 | 2.7970000000 0.28507400000 -0.12726200000
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| 95 | 0.52150000000 0.15204000000E-01 0.54452900000
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| 96 | })
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| 97 | (type: [am = s]
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| 98 | {exp coef:0} = {
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| 99 | 0.15960000000 1.0000000000
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| 100 | })
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| 101 | (type: [am = s]
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| 102 | {exp coef:0} = {
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| 103 | 4.5300000000 1.0000000000
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| 104 | })
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| 105 | (type: [am = s]
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| 106 | {exp coef:0} = {
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| 107 | 0.46900000000E-01 1.0000000000
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| 108 | })
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| 109 | (type: [am = p]
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| 110 | {exp coef:0} = {
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| 111 | 9.4390000000 0.38109000000E-01
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| 112 | 2.0020000000 0.20948000000
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| 113 | 0.54560000000 0.50855700000
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| 114 | })
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| 115 | (type: [am = p]
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| 116 | {exp coef:0} = {
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| 117 | 0.15170000000 1.0000000000
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| 118 | })
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| 119 | (type: [am = p]
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| 120 | {exp coef:0} = {
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| 121 | 14.557000000 1.0000000000
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| 122 | })
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| 123 | (type: [am = p]
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| 124 | {exp coef:0} = {
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| 125 | 0.40410000000E-01 1.0000000000
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| 126 | })
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| 127 | (type: [(am = d puream = 1)]
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| 128 | {exp coef:0} = {
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| 129 | 0.55000000000 1.0000000000
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| 130 | })
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| 131 | (type: [(am = d puream = 1)]
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| 132 | {exp coef:0} = {
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| 133 | 0.15100000000 1.0000000000
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| 134 | })
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| 135 | ]
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| 136 | %
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| 137 | % BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
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| 138 | % AUGMENTING FUNCTIONS: Tight (1s,1p)
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| 139 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
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| 140 | nitrogen: "aug-cc-pCVDZ": [
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| 141 | (type: [am = s am = s]
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| 142 | {exp coef:0 coef:1} = {
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| 143 | 9046.0000000 0.70000000000E-03 -0.15300000000E-03
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| 144 | 1357.0000000 0.53890000000E-02 -0.12080000000E-02
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| 145 | 309.30000000 0.27406000000E-01 -0.59920000000E-02
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| 146 | 87.730000000 0.10320700000 -0.24544000000E-01
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| 147 | 28.560000000 0.27872300000 -0.67459000000E-01
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| 148 | 10.210000000 0.44854000000 -0.15807800000
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| 149 | 3.8380000000 0.27823800000 -0.12183100000
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| 150 | 0.74660000000 0.15440000000E-01 0.54900300000
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| 151 | })
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| 152 | (type: [am = s]
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| 153 | {exp coef:0} = {
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| 154 | 0.22480000000 1.0000000000
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| 155 | })
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| 156 | (type: [am = s]
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| 157 | {exp coef:0} = {
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| 158 | 6.2330000000 1.0000000000
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| 159 | })
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| 160 | (type: [am = s]
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| 161 | {exp coef:0} = {
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| 162 | 0.61240000000E-01 1.0000000000
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| 163 | })
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| 164 | (type: [am = p]
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| 165 | {exp coef:0} = {
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| 166 | 13.550000000 0.39919000000E-01
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| 167 | 2.9170000000 0.21716900000
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| 168 | 0.79730000000 0.51031900000
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| 169 | })
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| 170 | (type: [am = p]
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| 171 | {exp coef:0} = {
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| 172 | 0.21850000000 1.0000000000
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| 173 | })
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| 174 | (type: [am = p]
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| 175 | {exp coef:0} = {
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| 176 | 19.977000000 1.0000000000
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| 177 | })
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| 178 | (type: [am = p]
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| 179 | {exp coef:0} = {
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| 180 | 0.56110000000E-01 1.0000000000
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| 181 | })
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| 182 | (type: [(am = d puream = 1)]
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| 183 | {exp coef:0} = {
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| 184 | 0.81700000000 1.0000000000
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| 185 | })
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| 186 | (type: [(am = d puream = 1)]
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| 187 | {exp coef:0} = {
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| 188 | 0.23000000000 1.0000000000
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| 189 | })
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| 190 | ]
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| 191 | %
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| 192 | % BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
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| 193 | % AUGMENTING FUNCTIONS: Tight (1s,1p)
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| 194 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
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| 195 | oxygen: "aug-cc-pCVDZ": [
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| 196 | (type: [am = s am = s]
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| 197 | {exp coef:0 coef:1} = {
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| 198 | 11720.000000 0.71000000000E-03 -0.16000000000E-03
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| 199 | 1759.0000000 0.54700000000E-02 -0.12630000000E-02
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| 200 | 400.80000000 0.27837000000E-01 -0.62670000000E-02
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| 201 | 113.70000000 0.10480000000 -0.25716000000E-01
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| 202 | 37.030000000 0.28306200000 -0.70924000000E-01
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| 203 | 13.270000000 0.44871900000 -0.16541100000
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| 204 | 5.0250000000 0.27095200000 -0.11695500000
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| 205 | 1.0130000000 0.15458000000E-01 0.55736800000
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| 206 | })
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| 207 | (type: [am = s]
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| 208 | {exp coef:0} = {
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| 209 | 0.30230000000 1.0000000000
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| 210 | })
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| 211 | (type: [am = s]
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| 212 | {exp coef:0} = {
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| 213 | 8.2150000000 1.0000000000
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| 214 | })
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| 215 | (type: [am = s]
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| 216 | {exp coef:0} = {
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| 217 | 0.78960000000E-01 1.0000000000
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| 218 | })
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| 219 | (type: [am = p]
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| 220 | {exp coef:0} = {
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| 221 | 17.700000000 0.43018000000E-01
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| 222 | 3.8540000000 0.22891300000
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| 223 | 1.0460000000 0.50872800000
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| 224 | })
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| 225 | (type: [am = p]
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| 226 | {exp coef:0} = {
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| 227 | 0.27530000000 1.0000000000
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| 228 | })
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| 229 | (type: [am = p]
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| 230 | {exp coef:0} = {
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| 231 | 26.056000000 1.0000000000
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| 232 | })
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| 233 | (type: [am = p]
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| 234 | {exp coef:0} = {
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| 235 | 0.68560000000E-01 1.0000000000
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| 236 | })
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| 237 | (type: [(am = d puream = 1)]
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| 238 | {exp coef:0} = {
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| 239 | 1.1850000000 1.0000000000
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| 240 | })
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| 241 | (type: [(am = d puream = 1)]
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| 242 | {exp coef:0} = {
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| 243 | 0.33200000000 1.0000000000
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| 244 | })
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| 245 | ]
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| 246 | %
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| 247 | % BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
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| 248 | % AUGMENTING FUNCTIONS: Tight (1s,1p)
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| 249 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
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| 250 | fluorine: "aug-cc-pCVDZ": [
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| 251 | (type: [am = s am = s]
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| 252 | {exp coef:0 coef:1} = {
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| 253 | 14710.000000 0.72100000000E-03 -0.16500000000E-03
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| 254 | 2207.0000000 0.55530000000E-02 -0.13080000000E-02
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| 255 | 502.80000000 0.28267000000E-01 -0.64950000000E-02
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| 256 | 142.60000000 0.10644400000 -0.26691000000E-01
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| 257 | 46.470000000 0.28681400000 -0.73690000000E-01
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| 258 | 16.700000000 0.44864100000 -0.17077600000
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| 259 | 6.3560000000 0.26476100000 -0.11232700000
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| 260 | 1.3160000000 0.15333000000E-01 0.56281400000
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| 261 | })
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| 262 | (type: [am = s]
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| 263 | {exp coef:0} = {
|
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| 264 | 0.38970000000 1.0000000000
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| 265 | })
|
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| 266 | (type: [am = s]
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| 267 | {exp coef:0} = {
|
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| 268 | 10.426000000 1.0000000000
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| 269 | })
|
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| 270 | (type: [am = s]
|
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| 271 | {exp coef:0} = {
|
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| 272 | 0.98630000000E-01 1.0000000000
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| 273 | })
|
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| 274 | (type: [am = p]
|
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| 275 | {exp coef:0} = {
|
|---|
| 276 | 22.670000000 0.44878000000E-01
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| 277 | 4.9770000000 0.23571800000
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| 278 | 1.3470000000 0.50852100000
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| 279 | })
|
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| 280 | (type: [am = p]
|
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| 281 | {exp coef:0} = {
|
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| 282 | 0.34710000000 1.0000000000
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| 283 | })
|
|---|
| 284 | (type: [am = p]
|
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| 285 | {exp coef:0} = {
|
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| 286 | 32.830000000 1.0000000000
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| 287 | })
|
|---|
| 288 | (type: [am = p]
|
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| 289 | {exp coef:0} = {
|
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| 290 | 0.85020000000E-01 1.0000000000
|
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| 291 | })
|
|---|
| 292 | (type: [(am = d puream = 1)]
|
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| 293 | {exp coef:0} = {
|
|---|
| 294 | 1.6400000000 1.0000000000
|
|---|
| 295 | })
|
|---|
| 296 | (type: [(am = d puream = 1)]
|
|---|
| 297 | {exp coef:0} = {
|
|---|
| 298 | 0.46400000000 1.0000000000
|
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| 299 | })
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|---|
| 300 | ]
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|---|
| 301 | %
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| 302 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
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| 303 | % AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
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| 304 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
|
|---|
| 305 | aluminum: "aug-cc-pCVDZ": [
|
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| 306 | (type: [am = s am = s am = s]
|
|---|
| 307 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 308 | 64150.000000 0.29025000000E-03 -0.75804800000E-04 0.17507800000E-04
|
|---|
| 309 | 9617.0000000 0.22506400000E-02 -0.58179100000E-03 0.13420800000E-03
|
|---|
| 310 | 2189.0000000 0.11645900000E-01 -0.30811300000E-02 0.71244200000E-03
|
|---|
| 311 | 620.50000000 0.46737700000E-01 -0.12311200000E-01 0.28433000000E-02
|
|---|
| 312 | 202.70000000 0.14629900000 -0.41978100000E-01 0.97684200000E-02
|
|---|
| 313 | 73.150000000 0.33028300000 -0.10337100000 0.24185000000E-01
|
|---|
| 314 | 28.550000000 0.41586100000 -0.19630800000 0.47499300000E-01
|
|---|
| 315 | 11.770000000 0.18925300000 -0.83000200000E-01 0.20362100000E-01
|
|---|
| 316 | 3.3000000000 0.11588900000E-01 0.54104000000 -0.15878800000
|
|---|
| 317 | 1.1730000000 -0.12838500000E-02 0.57879600000 -0.31169400000
|
|---|
| 318 | 0.17520000000 0.42588300000E-03 0.28814700000E-01 0.62014700000
|
|---|
| 319 | })
|
|---|
| 320 | (type: [am = s]
|
|---|
| 321 | {exp coef:0} = {
|
|---|
| 322 | 0.64730000000E-01 1.0000000000
|
|---|
| 323 | })
|
|---|
| 324 | (type: [am = s]
|
|---|
| 325 | {exp coef:0} = {
|
|---|
| 326 | 4.0300000000 1.0000000000
|
|---|
| 327 | })
|
|---|
| 328 | (type: [am = s]
|
|---|
| 329 | {exp coef:0} = {
|
|---|
| 330 | 0.23100000000E-01 1.0000000000
|
|---|
| 331 | })
|
|---|
| 332 | (type: [am = p am = p]
|
|---|
| 333 | {exp coef:0 coef:1} = {
|
|---|
| 334 | 258.80000000 0.40684700000E-02 -0.74805300000E-03
|
|---|
| 335 | 60.890000000 0.30681500000E-01 -0.54579600000E-02
|
|---|
| 336 | 19.140000000 0.12914900000 -0.24537100000E-01
|
|---|
| 337 | 6.8810000000 0.32083100000 -0.58213800000E-01
|
|---|
| 338 | 2.5740000000 0.45381500000 -0.98375600000E-01
|
|---|
| 339 | 0.95720000000 0.27506600000 -0.26006400000E-01
|
|---|
| 340 | 0.20990000000 0.19080700000E-01 0.46402000000
|
|---|
| 341 | })
|
|---|
| 342 | (type: [am = p]
|
|---|
| 343 | {exp coef:0} = {
|
|---|
| 344 | 0.59860000000E-01 1.0000000000
|
|---|
| 345 | })
|
|---|
| 346 | (type: [am = p]
|
|---|
| 347 | {exp coef:0} = {
|
|---|
| 348 | 1.5290000000 1.0000000000
|
|---|
| 349 | })
|
|---|
| 350 | (type: [am = p]
|
|---|
| 351 | {exp coef:0} = {
|
|---|
| 352 | 0.15300000000E-01 1.0000000000
|
|---|
| 353 | })
|
|---|
| 354 | (type: [(am = d puream = 1)]
|
|---|
| 355 | {exp coef:0} = {
|
|---|
| 356 | 0.18900000000 1.0000000000
|
|---|
| 357 | })
|
|---|
| 358 | (type: [(am = d puream = 1)]
|
|---|
| 359 | {exp coef:0} = {
|
|---|
| 360 | 4.7250000000 1.0000000000
|
|---|
| 361 | })
|
|---|
| 362 | (type: [(am = d puream = 1)]
|
|---|
| 363 | {exp coef:0} = {
|
|---|
| 364 | 0.53500000000E-01 1.0000000000
|
|---|
| 365 | })
|
|---|
| 366 | ]
|
|---|
| 367 | %
|
|---|
| 368 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
|
|---|
| 369 | % AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
|
|---|
| 370 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
|
|---|
| 371 | silicon: "aug-cc-pCVDZ": [
|
|---|
| 372 | (type: [am = s am = s am = s]
|
|---|
| 373 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 374 | 78860.000000 0.27044300000E-03 -0.72317700000E-04 0.18511300000E-04
|
|---|
| 375 | 11820.000000 0.20971700000E-02 -0.55511600000E-03 0.14223600000E-03
|
|---|
| 376 | 2692.0000000 0.10850600000E-01 -0.29380500000E-02 0.75218500000E-03
|
|---|
| 377 | 763.40000000 0.43675400000E-01 -0.11768700000E-01 0.30227900000E-02
|
|---|
| 378 | 249.60000000 0.13765300000 -0.40290700000E-01 0.10367700000E-01
|
|---|
| 379 | 90.280000000 0.31664400000 -0.10060900000 0.26256300000E-01
|
|---|
| 380 | 35.290000000 0.41858100000 -0.19652800000 0.52398900000E-01
|
|---|
| 381 | 14.510000000 0.21021200000 -0.10238200000 0.29095900000E-01
|
|---|
| 382 | 4.0530000000 0.14495200000E-01 0.52719000000 -0.17800300000
|
|---|
| 383 | 1.4820000000 -0.20359000000E-02 0.59325100000 -0.34687400000
|
|---|
| 384 | 0.25170000000 0.62418600000E-03 0.33265200000E-01 0.62302000000
|
|---|
| 385 | })
|
|---|
| 386 | (type: [am = s]
|
|---|
| 387 | {exp coef:0} = {
|
|---|
| 388 | 0.92430000000E-01 1.0000000000
|
|---|
| 389 | })
|
|---|
| 390 | (type: [am = s]
|
|---|
| 391 | {exp coef:0} = {
|
|---|
| 392 | 4.9590000000 1.0000000000
|
|---|
| 393 | })
|
|---|
| 394 | (type: [am = s]
|
|---|
| 395 | {exp coef:0} = {
|
|---|
| 396 | 0.33200000000E-01 1.0000000000
|
|---|
| 397 | })
|
|---|
| 398 | (type: [am = p am = p]
|
|---|
| 399 | {exp coef:0 coef:1} = {
|
|---|
| 400 | 315.90000000 0.39265600000E-02 -0.85830200000E-03
|
|---|
| 401 | 74.420000000 0.29881100000E-01 -0.63032800000E-02
|
|---|
| 402 | 23.480000000 0.12721200000 -0.28825500000E-01
|
|---|
| 403 | 8.4880000000 0.32094300000 -0.69456000000E-01
|
|---|
| 404 | 3.2170000000 0.45542900000 -0.11949300000
|
|---|
| 405 | 1.2290000000 0.26856300000 -0.19958100000E-01
|
|---|
| 406 | 0.29640000000 0.18833600000E-01 0.51026800000
|
|---|
| 407 | })
|
|---|
| 408 | (type: [am = p]
|
|---|
| 409 | {exp coef:0} = {
|
|---|
| 410 | 0.87680000000E-01 1.0000000000
|
|---|
| 411 | })
|
|---|
| 412 | (type: [am = p]
|
|---|
| 413 | {exp coef:0} = {
|
|---|
| 414 | 1.9980000000 1.0000000000
|
|---|
| 415 | })
|
|---|
| 416 | (type: [am = p]
|
|---|
| 417 | {exp coef:0} = {
|
|---|
| 418 | 0.25000000000E-01 1.0000000000
|
|---|
| 419 | })
|
|---|
| 420 | (type: [(am = d puream = 1)]
|
|---|
| 421 | {exp coef:0} = {
|
|---|
| 422 | 0.27500000000 1.0000000000
|
|---|
| 423 | })
|
|---|
| 424 | (type: [(am = d puream = 1)]
|
|---|
| 425 | {exp coef:0} = {
|
|---|
| 426 | 5.8060000000 1.0000000000
|
|---|
| 427 | })
|
|---|
| 428 | (type: [(am = d puream = 1)]
|
|---|
| 429 | {exp coef:0} = {
|
|---|
| 430 | 0.82300000000E-01 1.0000000000
|
|---|
| 431 | })
|
|---|
| 432 | ]
|
|---|
| 433 | %
|
|---|
| 434 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
|
|---|
| 435 | % AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
|
|---|
| 436 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
|
|---|
| 437 | phosphorus: "aug-cc-pCVDZ": [
|
|---|
| 438 | (type: [am = s am = s am = s]
|
|---|
| 439 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 440 | 94840.000000 0.25550900000E-03 -0.69693900000E-04 0.19119900000E-04
|
|---|
| 441 | 14220.000000 0.19819300000E-02 -0.53526600000E-03 0.14722300000E-03
|
|---|
| 442 | 3236.0000000 0.10276000000E-01 -0.28370900000E-02 0.77791200000E-03
|
|---|
| 443 | 917.10000000 0.41482300000E-01 -0.11398300000E-01 0.31454600000E-02
|
|---|
| 444 | 299.50000000 0.13198400000 -0.39292900000E-01 0.10820000000E-01
|
|---|
| 445 | 108.10000000 0.30866200000 -0.99636400000E-01 0.27995700000E-01
|
|---|
| 446 | 42.180000000 0.42064700000 -0.19798300000 0.56397800000E-01
|
|---|
| 447 | 17.280000000 0.22287800000 -0.11486000000 0.35819000000E-01
|
|---|
| 448 | 4.8580000000 0.16403500000E-01 0.51859500000 -0.19338700000
|
|---|
| 449 | 1.8180000000 -0.25425500000E-02 0.60184700000 -0.37209700000
|
|---|
| 450 | 0.33720000000 0.74805000000E-03 0.36861200000E-01 0.62424600000
|
|---|
| 451 | })
|
|---|
| 452 | (type: [am = s]
|
|---|
| 453 | {exp coef:0} = {
|
|---|
| 454 | 0.12320000000 1.0000000000
|
|---|
| 455 | })
|
|---|
| 456 | (type: [am = s]
|
|---|
| 457 | {exp coef:0} = {
|
|---|
| 458 | 5.9770000000 1.0000000000
|
|---|
| 459 | })
|
|---|
| 460 | (type: [am = s]
|
|---|
| 461 | {exp coef:0} = {
|
|---|
| 462 | 0.41700000000E-01 1.0000000000
|
|---|
| 463 | })
|
|---|
| 464 | (type: [am = p am = p]
|
|---|
| 465 | {exp coef:0 coef:1} = {
|
|---|
| 466 | 370.50000000 0.39500500000E-02 -0.95983200000E-03
|
|---|
| 467 | 87.330000000 0.30249200000E-01 -0.71117700000E-02
|
|---|
| 468 | 27.590000000 0.12955400000 -0.32712200000E-01
|
|---|
| 469 | 10.000000000 0.32759400000 -0.79578400000E-01
|
|---|
| 470 | 3.8250000000 0.45699200000 -0.13501600000
|
|---|
| 471 | 1.4940000000 0.25308600000 -0.91058500000E-02
|
|---|
| 472 | 0.39210000000 0.16879800000E-01 0.53780200000
|
|---|
| 473 | })
|
|---|
| 474 | (type: [am = p]
|
|---|
| 475 | {exp coef:0} = {
|
|---|
| 476 | 0.11860000000 1.0000000000
|
|---|
| 477 | })
|
|---|
| 478 | (type: [am = p]
|
|---|
| 479 | {exp coef:0} = {
|
|---|
| 480 | 2.5240000000 1.0000000000
|
|---|
| 481 | })
|
|---|
| 482 | (type: [am = p]
|
|---|
| 483 | {exp coef:0} = {
|
|---|
| 484 | 0.34300000000E-01 1.0000000000
|
|---|
| 485 | })
|
|---|
| 486 | (type: [(am = d puream = 1)]
|
|---|
| 487 | {exp coef:0} = {
|
|---|
| 488 | 0.37300000000 1.0000000000
|
|---|
| 489 | })
|
|---|
| 490 | (type: [(am = d puream = 1)]
|
|---|
| 491 | {exp coef:0} = {
|
|---|
| 492 | 7.0200000000 1.0000000000
|
|---|
| 493 | })
|
|---|
| 494 | (type: [(am = d puream = 1)]
|
|---|
| 495 | {exp coef:0} = {
|
|---|
| 496 | 0.11300000000 1.0000000000
|
|---|
| 497 | })
|
|---|
| 498 | ]
|
|---|
| 499 | %
|
|---|
| 500 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
|
|---|
| 501 | % AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
|
|---|
| 502 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
|
|---|
| 503 | sulfur: "aug-cc-pCVDZ": [
|
|---|
| 504 | (type: [am = s am = s am = s]
|
|---|
| 505 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 506 | 110800.00000 0.24763500000E-03 -0.68703900000E-04 0.19907700000E-04
|
|---|
| 507 | 16610.000000 0.19202600000E-02 -0.52768100000E-03 0.15348300000E-03
|
|---|
| 508 | 3781.0000000 0.99619200000E-02 -0.27967100000E-02 0.80950300000E-03
|
|---|
| 509 | 1071.0000000 0.40297500000E-01 -0.11265100000E-01 0.32897400000E-02
|
|---|
| 510 | 349.80000000 0.12860400000 -0.38883400000E-01 0.11296700000E-01
|
|---|
| 511 | 126.30000000 0.30348000000 -0.99502500000E-01 0.29638500000E-01
|
|---|
| 512 | 49.260000000 0.42143200000 -0.19974000000 0.59985100000E-01
|
|---|
| 513 | 20.160000000 0.23078100000 -0.12336000000 0.41324800000E-01
|
|---|
| 514 | 5.7200000000 0.17897100000E-01 0.51319400000 -0.20747400000
|
|---|
| 515 | 2.1820000000 -0.29751600000E-02 0.60712000000 -0.39288900000
|
|---|
| 516 | 0.43270000000 0.84952200000E-03 0.39675300000E-01 0.63284000000
|
|---|
| 517 | })
|
|---|
| 518 | (type: [am = s]
|
|---|
| 519 | {exp coef:0} = {
|
|---|
| 520 | 0.15700000000 1.0000000000
|
|---|
| 521 | })
|
|---|
| 522 | (type: [am = s]
|
|---|
| 523 | {exp coef:0} = {
|
|---|
| 524 | 7.0830000000 1.0000000000
|
|---|
| 525 | })
|
|---|
| 526 | (type: [am = s]
|
|---|
| 527 | {exp coef:0} = {
|
|---|
| 528 | 0.50700000000E-01 1.0000000000
|
|---|
| 529 | })
|
|---|
| 530 | (type: [am = p am = p]
|
|---|
| 531 | {exp coef:0 coef:1} = {
|
|---|
| 532 | 399.70000000 0.44754100000E-02 -0.11625100000E-02
|
|---|
| 533 | 94.190000000 0.34170800000E-01 -0.86566400000E-02
|
|---|
| 534 | 29.750000000 0.14425000000 -0.39088600000E-01
|
|---|
| 535 | 10.770000000 0.35392800000 -0.93462500000E-01
|
|---|
| 536 | 4.1190000000 0.45908500000 -0.14799400000
|
|---|
| 537 | 1.6250000000 0.20638300000 0.30190400000E-01
|
|---|
| 538 | 0.47260000000 0.10214100000E-01 0.56157300000
|
|---|
| 539 | })
|
|---|
| 540 | (type: [am = p]
|
|---|
| 541 | {exp coef:0} = {
|
|---|
| 542 | 0.14070000000 1.0000000000
|
|---|
| 543 | })
|
|---|
| 544 | (type: [am = p]
|
|---|
| 545 | {exp coef:0} = {
|
|---|
| 546 | 3.0890000000 1.0000000000
|
|---|
| 547 | })
|
|---|
| 548 | (type: [am = p]
|
|---|
| 549 | {exp coef:0} = {
|
|---|
| 550 | 0.39900000000E-01 1.0000000000
|
|---|
| 551 | })
|
|---|
| 552 | (type: [(am = d puream = 1)]
|
|---|
| 553 | {exp coef:0} = {
|
|---|
| 554 | 0.47900000000 1.0000000000
|
|---|
| 555 | })
|
|---|
| 556 | (type: [(am = d puream = 1)]
|
|---|
| 557 | {exp coef:0} = {
|
|---|
| 558 | 8.3630000000 1.0000000000
|
|---|
| 559 | })
|
|---|
| 560 | (type: [(am = d puream = 1)]
|
|---|
| 561 | {exp coef:0} = {
|
|---|
| 562 | 0.15200000000 1.0000000000
|
|---|
| 563 | })
|
|---|
| 564 | ]
|
|---|
| 565 | %
|
|---|
| 566 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
|
|---|
| 567 | % AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
|
|---|
| 568 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
|
|---|
| 569 | chlorine: "aug-cc-pCVDZ": [
|
|---|
| 570 | (type: [am = s am = s am = s]
|
|---|
| 571 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 572 | 127900.00000 0.24115300000E-03 -0.67892200000E-04 0.20498600000E-04
|
|---|
| 573 | 19170.000000 0.18709500000E-02 -0.52183600000E-03 0.15829800000E-03
|
|---|
| 574 | 4363.0000000 0.97082700000E-02 -0.27651300000E-02 0.83363900000E-03
|
|---|
| 575 | 1236.0000000 0.39315300000E-01 -0.11153700000E-01 0.33988000000E-02
|
|---|
| 576 | 403.60000000 0.12593200000 -0.38591900000E-01 0.11673800000E-01
|
|---|
| 577 | 145.70000000 0.29934100000 -0.99484800000E-01 0.30962200000E-01
|
|---|
| 578 | 56.810000000 0.42188600000 -0.20139200000 0.62953300000E-01
|
|---|
| 579 | 23.230000000 0.23720100000 -0.13031300000 0.46025700000E-01
|
|---|
| 580 | 6.6440000000 0.19153100000E-01 0.50944300000 -0.21931200000
|
|---|
| 581 | 2.5750000000 -0.33479200000E-02 0.61072500000 -0.40877300000
|
|---|
| 582 | 0.53710000000 0.92988300000E-03 0.42154900000E-01 0.63846500000
|
|---|
| 583 | })
|
|---|
| 584 | (type: [am = s]
|
|---|
| 585 | {exp coef:0} = {
|
|---|
| 586 | 0.19380000000 1.0000000000
|
|---|
| 587 | })
|
|---|
| 588 | (type: [am = s]
|
|---|
| 589 | {exp coef:0} = {
|
|---|
| 590 | 8.2730000000 1.0000000000
|
|---|
| 591 | })
|
|---|
| 592 | (type: [am = s]
|
|---|
| 593 | {exp coef:0} = {
|
|---|
| 594 | 0.60800000000E-01 1.0000000000
|
|---|
| 595 | })
|
|---|
| 596 | (type: [am = p am = p]
|
|---|
| 597 | {exp coef:0 coef:1} = {
|
|---|
| 598 | 417.60000000 0.52598200000E-02 -0.14357000000E-02
|
|---|
| 599 | 98.330000000 0.39833200000E-01 -0.10779600000E-01
|
|---|
| 600 | 31.040000000 0.16465500000 -0.47007500000E-01
|
|---|
| 601 | 11.190000000 0.38732200000 -0.11103000000
|
|---|
| 602 | 4.2490000000 0.45707200000 -0.15327500000
|
|---|
| 603 | 1.6240000000 0.15163600000 0.89460900000E-01
|
|---|
| 604 | 0.53220000000 0.18161500000E-02 0.57944400000
|
|---|
| 605 | })
|
|---|
| 606 | (type: [am = p]
|
|---|
| 607 | {exp coef:0} = {
|
|---|
| 608 | 0.16200000000 1.0000000000
|
|---|
| 609 | })
|
|---|
| 610 | (type: [am = p]
|
|---|
| 611 | {exp coef:0} = {
|
|---|
| 612 | 3.6970000000 1.0000000000
|
|---|
| 613 | })
|
|---|
| 614 | (type: [am = p]
|
|---|
| 615 | {exp coef:0} = {
|
|---|
| 616 | 0.46600000000E-01 1.0000000000
|
|---|
| 617 | })
|
|---|
| 618 | (type: [(am = d puream = 1)]
|
|---|
| 619 | {exp coef:0} = {
|
|---|
| 620 | 0.60000000000 1.0000000000
|
|---|
| 621 | })
|
|---|
| 622 | (type: [(am = d puream = 1)]
|
|---|
| 623 | {exp coef:0} = {
|
|---|
| 624 | 9.8440000000 1.0000000000
|
|---|
| 625 | })
|
|---|
| 626 | (type: [(am = d puream = 1)]
|
|---|
| 627 | {exp coef:0} = {
|
|---|
| 628 | 0.19600000000 1.0000000000
|
|---|
| 629 | })
|
|---|
| 630 | ]
|
|---|
| 631 | %
|
|---|
| 632 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
|
|---|
| 633 | % AUGMENTING FUNCTIONS: Tight (1s,1p,1d)
|
|---|
| 634 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
|
|---|
| 635 | argon: "aug-cc-pCVDZ": [
|
|---|
| 636 | (type: [am = s am = s am = s]
|
|---|
| 637 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 638 | 145700.00000 0.23670000000E-03 -0.67491000000E-04 0.21045700000E-04
|
|---|
| 639 | 21840.000000 0.18352300000E-02 -0.51852200000E-03 0.16256500000E-03
|
|---|
| 640 | 4972.0000000 0.95286000000E-02 -0.27482500000E-02 0.85546300000E-03
|
|---|
| 641 | 1408.0000000 0.38628300000E-01 -0.11100700000E-01 0.34974500000E-02
|
|---|
| 642 | 459.70000000 0.12408100000 -0.38482000000E-01 0.12015600000E-01
|
|---|
| 643 | 165.90000000 0.29647100000 -0.99759900000E-01 0.32136800000E-01
|
|---|
| 644 | 64.690000000 0.42206800000 -0.20308800000 0.65527900000E-01
|
|---|
| 645 | 26.440000000 0.24171100000 -0.13560800000 0.49937000000E-01
|
|---|
| 646 | 7.6280000000 0.20050900000E-01 0.50719500000 -0.22976900000
|
|---|
| 647 | 2.9960000000 -0.36100000000E-02 0.61289800000 -0.42100600000
|
|---|
| 648 | 0.65040000000 0.97560700000E-03 0.44296800000E-01 0.64233100000
|
|---|
| 649 | })
|
|---|
| 650 | (type: [am = s]
|
|---|
| 651 | {exp coef:0} = {
|
|---|
| 652 | 0.23370000000 1.0000000000
|
|---|
| 653 | })
|
|---|
| 654 | (type: [am = s]
|
|---|
| 655 | {exp coef:0} = {
|
|---|
| 656 | 9.5480000000 1.0000000000
|
|---|
| 657 | })
|
|---|
| 658 | (type: [am = s]
|
|---|
| 659 | {exp coef:0} = {
|
|---|
| 660 | 0.70900000000E-01 1.0000000000
|
|---|
| 661 | })
|
|---|
| 662 | (type: [am = p am = p]
|
|---|
| 663 | {exp coef:0 coef:1} = {
|
|---|
| 664 | 453.70000000 0.57055500000E-02 -0.16065500000E-02
|
|---|
| 665 | 106.80000000 0.43046000000E-01 -0.12171400000E-01
|
|---|
| 666 | 33.730000000 0.17659100000 -0.52078900000E-01
|
|---|
| 667 | 12.130000000 0.40686300000 -0.12373700000
|
|---|
| 668 | 4.5940000000 0.45254900000 -0.15161900000
|
|---|
| 669 | 1.6780000000 0.12280100000 0.14242500000
|
|---|
| 670 | 0.59090000000 -0.44599600000E-02 0.58450100000
|
|---|
| 671 | })
|
|---|
| 672 | (type: [am = p]
|
|---|
| 673 | {exp coef:0} = {
|
|---|
| 674 | 0.18520000000 1.0000000000
|
|---|
| 675 | })
|
|---|
| 676 | (type: [am = p]
|
|---|
| 677 | {exp coef:0} = {
|
|---|
| 678 | 4.3610000000 1.0000000000
|
|---|
| 679 | })
|
|---|
| 680 | (type: [am = p]
|
|---|
| 681 | {exp coef:0} = {
|
|---|
| 682 | 0.53300000000E-01 1.0000000000
|
|---|
| 683 | })
|
|---|
| 684 | (type: [(am = d puream = 1)]
|
|---|
| 685 | {exp coef:0} = {
|
|---|
| 686 | 0.73800000000 1.0000000000
|
|---|
| 687 | })
|
|---|
| 688 | (type: [(am = d puream = 1)]
|
|---|
| 689 | {exp coef:0} = {
|
|---|
| 690 | 11.459000000 1.0000000000
|
|---|
| 691 | })
|
|---|
| 692 | (type: [(am = d puream = 1)]
|
|---|
| 693 | {exp coef:0} = {
|
|---|
| 694 | 0.24000000000 1.0000000000
|
|---|
| 695 | })
|
|---|
| 696 | ]
|
|---|
| 697 | )
|
|---|
