| 1 | %BASIS "3-21G*" 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 - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980)
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| 6 | %Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
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| 7 | % J. Am. Chem. Soc. 104, 2797 (1983).
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| 8 | % K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
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| 9 | %Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
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| 10 | %Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987).
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| 11 | % Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987).
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| 12 | %Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets.
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| 13 | % E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995)
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| 14 | %Elements Reference
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| 15 | %-------- ----------
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| 16 | %Na - Ar: W.J. Pietro, M.M. Francl, W.J. Hehre, D.J. DeFrees, J.A. Pople and
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| 17 | % J.S. Binkley, J. Am. Chem. Soc. 104, 5039 (1982)
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| 18 | %
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| 19 | %
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| 20 | % BASIS SET: (3s) -> [2s]
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| 21 | hydrogen: "3-21G*": [
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| 22 | (type: [am = s]
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| 23 | {exp coef:0} = {
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| 24 | 5.447178000 0.15628500
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| 25 | 0.824547000 0.90469100
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| 26 | })
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| 27 | (type: [am = s]
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| 28 | {exp coef:0} = {
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| 29 | 0.183192000 1.00000000
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| 30 | })
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| 31 | ]
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| 32 | %
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| 33 | % BASIS SET: (3s) -> [2s]
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| 34 | helium: "3-21G*": [
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| 35 | (type: [am = s]
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| 36 | {exp coef:0} = {
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| 37 | 13.626700000 0.17523000
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| 38 | 1.999350000 0.89348300
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| 39 | })
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| 40 | (type: [am = s]
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| 41 | {exp coef:0} = {
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| 42 | 0.382993000 1.00000000
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| 43 | })
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| 44 | ]
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| 45 | %
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| 46 | % BASIS SET: (6s,3p) -> [3s,2p]
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| 47 | lithium: "3-21G*": [
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| 48 | (type: [am = s]
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| 49 | {exp coef:0} = {
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| 50 | 36.838200000 0.06966860
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| 51 | 5.481720000 0.38134600
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| 52 | 1.113270000 0.68170200
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| 53 | })
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| 54 | (type: [am = p am = s]
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| 55 | {exp coef:1 coef:0} = {
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| 56 | 0.540205000 -0.26312700 0.16154600
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| 57 | 0.102255000 1.14339000 0.91566300
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| 58 | })
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| 59 | (type: [am = p am = s]
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| 60 | {exp coef:1 coef:0} = {
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| 61 | 0.028565000 1.00000000 1.00000000
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| 62 | })
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| 63 | ]
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| 64 | %
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| 65 | % BASIS SET: (6s,3p) -> [3s,2p]
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| 66 | beryllium: "3-21G*": [
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| 67 | (type: [am = s]
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| 68 | {exp coef:0} = {
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| 69 | 71.887600000 0.06442630
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| 70 | 10.728900000 0.36609600
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| 71 | 2.222050000 0.69593400
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| 72 | })
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| 73 | (type: [am = p am = s]
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| 74 | {exp coef:1 coef:0} = {
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| 75 | 1.295480000 -0.42106400 0.20513200
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| 76 | 0.268881000 1.22407000 0.88252800
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| 77 | })
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| 78 | (type: [am = p am = s]
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| 79 | {exp coef:1 coef:0} = {
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| 80 | 0.077350000 1.00000000 1.00000000
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| 81 | })
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| 82 | ]
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| 83 | %
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| 84 | % BASIS SET: (6s,3p) -> [3s,2p]
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| 85 | boron: "3-21G*": [
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| 86 | (type: [am = s]
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| 87 | {exp coef:0} = {
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| 88 | 116.434000000 0.06296050
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| 89 | 17.431400000 0.36330400
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| 90 | 3.680160000 0.69725500
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| 91 | })
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| 92 | (type: [am = p am = s]
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| 93 | {exp coef:1 coef:0} = {
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| 94 | 2.281870000 -0.36866200 0.23115200
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| 95 | 0.465248000 1.19944000 0.86676400
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| 96 | })
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| 97 | (type: [am = p am = s]
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| 98 | {exp coef:1 coef:0} = {
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| 99 | 0.124328000 1.00000000 1.00000000
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| 100 | })
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| 101 | ]
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| 102 | %
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| 103 | % BASIS SET: (6s,3p) -> [3s,2p]
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| 104 | carbon: "3-21G*": [
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| 105 | (type: [am = s]
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| 106 | {exp coef:0} = {
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| 107 | 172.256000000 0.06176690
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| 108 | 25.910900000 0.35879400
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| 109 | 5.533350000 0.70071300
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| 110 | })
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| 111 | (type: [am = p am = s]
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| 112 | {exp coef:1 coef:0} = {
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| 113 | 3.664980000 -0.39589700 0.23646000
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| 114 | 0.770545000 1.21584000 0.86061900
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| 115 | })
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| 116 | (type: [am = p am = s]
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| 117 | {exp coef:1 coef:0} = {
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| 118 | 0.195857000 1.00000000 1.00000000
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| 119 | })
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| 120 | ]
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| 121 | %
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| 122 | % BASIS SET: (6s,3p) -> [3s,2p]
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| 123 | nitrogen: "3-21G*": [
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| 124 | (type: [am = s]
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| 125 | {exp coef:0} = {
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| 126 | 242.766000000 0.05986570
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| 127 | 36.485100000 0.35295500
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| 128 | 7.814490000 0.70651300
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| 129 | })
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| 130 | (type: [am = p am = s]
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| 131 | {exp coef:1 coef:0} = {
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| 132 | 5.425220000 -0.41330100 0.23797200
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| 133 | 1.149150000 1.22442000 0.85895300
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| 134 | })
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| 135 | (type: [am = p am = s]
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| 136 | {exp coef:1 coef:0} = {
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| 137 | 0.283205000 1.00000000 1.00000000
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| 138 | })
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| 139 | ]
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| 140 | %
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| 141 | % BASIS SET: (6s,3p) -> [3s,2p]
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| 142 | oxygen: "3-21G*": [
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| 143 | (type: [am = s]
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| 144 | {exp coef:0} = {
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| 145 | 322.037000000 0.05923940
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| 146 | 48.430800000 0.35150000
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| 147 | 10.420600000 0.70765800
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| 148 | })
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| 149 | (type: [am = p am = s]
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| 150 | {exp coef:1 coef:0} = {
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| 151 | 7.402940000 -0.40445300 0.24458600
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| 152 | 1.576200000 1.22156000 0.85395500
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| 153 | })
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| 154 | (type: [am = p am = s]
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| 155 | {exp coef:1 coef:0} = {
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| 156 | 0.373684000 1.00000000 1.00000000
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| 157 | })
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| 158 | ]
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| 159 | %
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| 160 | % BASIS SET: (6s,3p) -> [3s,2p]
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| 161 | fluorine: "3-21G*": [
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| 162 | (type: [am = s]
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| 163 | {exp coef:0} = {
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| 164 | 413.801000000 0.05854830
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| 165 | 62.244600000 0.34930800
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| 166 | 13.434000000 0.70963200
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| 167 | })
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| 168 | (type: [am = p am = s]
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| 169 | {exp coef:1 coef:0} = {
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| 170 | 9.777590000 -0.40732700 0.24668000
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| 171 | 2.086170000 1.22314000 0.85232100
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| 172 | })
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| 173 | (type: [am = p am = s]
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| 174 | {exp coef:1 coef:0} = {
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| 175 | 0.482383000 1.00000000 1.00000000
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| 176 | })
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| 177 | ]
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| 178 | %
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| 179 | % BASIS SET: (6s,3p) -> [3s,2p]
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| 180 | neon: "3-21G*": [
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| 181 | (type: [am = s]
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| 182 | {exp coef:0} = {
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| 183 | 515.724000000 0.05814300
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| 184 | 77.653800000 0.34795100
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| 185 | 16.813600000 0.71071400
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| 186 | })
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| 187 | (type: [am = p am = s]
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| 188 | {exp coef:1 coef:0} = {
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| 189 | 12.483000000 -0.40992200 0.24746000
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| 190 | 2.664510000 1.22431000 0.85174300
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| 191 | })
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| 192 | (type: [am = p am = s]
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| 193 | {exp coef:1 coef:0} = {
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| 194 | 0.606250000 1.00000000 1.00000000
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| 195 | })
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| 196 | ]
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| 197 | %
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| 198 | % BASIS SET: (9s,6p) -> [4s,3p]
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| 199 | sodium: "3-21G*": [
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| 200 | (type: [am = s]
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| 201 | {exp coef:0} = {
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| 202 | 547.613000000 0.06749110
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| 203 | 82.067800000 0.39350500
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| 204 | 17.691700000 0.66560500
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| 205 | })
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| 206 | (type: [am = p am = s]
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| 207 | {exp coef:1 coef:0} = {
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| 208 | 17.540700000 -0.11193700 0.12823300
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| 209 | 3.793980000 0.25465400 0.47153300
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| 210 | 0.906441000 0.84441700 0.60427300
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| 211 | })
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| 212 | (type: [am = p am = s]
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| 213 | {exp coef:1 coef:0} = {
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| 214 | 0.501824000 -0.21966000 0.00906650
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| 215 | 0.060945800 1.08912000 0.99720200
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| 216 | })
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| 217 | (type: [am = p am = s]
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| 218 | {exp coef:1 coef:0} = {
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| 219 | 0.024434900 1.00000000 1.00000000
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| 220 | })
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| 221 | % AUGMENTING FUNCTIONS: (1d)
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| 222 | (type: [am = d]
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| 223 | {exp coef:0} = {
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| 224 | 0.17500000 1.00000000
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| 225 | })
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| 226 | ]
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| 227 | %
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| 228 | % BASIS SET: (9s,6p) -> [4s,3p]
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| 229 | magnesium: "3-21G*": [
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| 230 | (type: [am = s]
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| 231 | {exp coef:0} = {
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| 232 | 652.841000000 0.06759820
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| 233 | 98.380500000 0.39177800
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| 234 | 21.299600000 0.66666100
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| 235 | })
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| 236 | (type: [am = p am = s]
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| 237 | {exp coef:1 coef:0} = {
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| 238 | 23.372700000 -0.11024600 0.12101400
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| 239 | 5.199530000 0.18411900 0.46281000
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| 240 | 1.315080000 0.89639900 0.60690700
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| 241 | })
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| 242 | (type: [am = p am = s]
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| 243 | {exp coef:1 coef:0} = {
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| 244 | 0.611349000 -0.36110100 0.02426330
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| 245 | 0.141841000 1.21505000 0.98667300
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| 246 | })
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| 247 | (type: [am = p am = s]
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| 248 | {exp coef:1 coef:0} = {
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| 249 | 0.046401100 1.00000000 1.00000000
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| 250 | })
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| 251 | % AUGMENTING FUNCTIONS: (1d)
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| 252 | (type: [am = d]
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| 253 | {exp coef:0} = {
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| 254 | 0.17500000 1.00000000
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| 255 | })
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| 256 | ]
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| 257 | %
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| 258 | % BASIS SET: (9s,6p) -> [4s,3p]
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| 259 | aluminum: "3-21G*": [
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| 260 | (type: [am = s]
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| 261 | {exp coef:0} = {
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| 262 | 775.737000000 0.06683470
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| 263 | 116.952000000 0.38906100
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| 264 | 25.332600000 0.66946800
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| 265 | })
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| 266 | (type: [am = p am = s]
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| 267 | {exp coef:1 coef:0} = {
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| 268 | 29.479600000 -0.10790200 0.11757400
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| 269 | 6.633140000 0.14624500 0.46117400
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| 270 | 1.726750000 0.92373000 0.60553500
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| 271 | })
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| 272 | (type: [am = p am = s]
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| 273 | {exp coef:1 coef:0} = {
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| 274 | 0.946160000 -0.32032700 0.05193830
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| 275 | 0.202506000 1.18412000 0.97266000
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| 276 | })
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| 277 | (type: [am = p am = s]
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| 278 | {exp coef:1 coef:0} = {
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| 279 | 0.063908800 1.00000000 1.00000000
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| 280 | })
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| 281 | % AUGMENTING FUNCTIONS: (1d)
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| 282 | (type: [am = d]
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| 283 | {exp coef:0} = {
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| 284 | 0.32500000 1.00000000
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| 285 | })
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| 286 | ]
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| 287 | %
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| 288 | % BASIS SET: (9s,6p) -> [4s,3p]
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| 289 | silicon: "3-21G*": [
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| 290 | (type: [am = s]
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| 291 | {exp coef:0} = {
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| 292 | 910.655000000 0.06608230
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| 293 | 137.336000000 0.38622900
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| 294 | 29.760100000 0.67238000
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| 295 | })
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| 296 | (type: [am = p am = s]
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| 297 | {exp coef:1 coef:0} = {
|
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| 298 | 36.671600000 -0.10451100 0.11335500
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| 299 | 8.317290000 0.10741000 0.45757800
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| 300 | 2.216450000 0.95144600 0.60742700
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| 301 | })
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| 302 | (type: [am = p am = s]
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| 303 | {exp coef:1 coef:0} = {
|
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| 304 | 1.079130000 -0.37610800 0.06710300
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| 305 | 0.302422000 1.25165000 0.95688300
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| 306 | })
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| 307 | (type: [am = p am = s]
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| 308 | {exp coef:1 coef:0} = {
|
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| 309 | 0.093339200 1.00000000 1.00000000
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| 310 | })
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| 311 | % AUGMENTING FUNCTIONS: (1d)
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| 312 | (type: [am = d]
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| 313 | {exp coef:0} = {
|
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| 314 | 0.45000000 1.00000000
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| 315 | })
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| 316 | ]
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| 317 | %
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| 318 | % BASIS SET: (9s,6p) -> [4s,3p]
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| 319 | phosphorus: "3-21G*": [
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| 320 | (type: [am = s]
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| 321 | {exp coef:0} = {
|
|---|
| 322 | 1054.900000000 0.06554100
|
|---|
| 323 | 159.195000000 0.38403600
|
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| 324 | 34.530400000 0.67454100
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|---|
| 325 | })
|
|---|
| 326 | (type: [am = p am = s]
|
|---|
| 327 | {exp coef:1 coef:0} = {
|
|---|
| 328 | 44.286600000 -0.10213000 0.11085100
|
|---|
| 329 | 10.101900000 0.08159200 0.45649500
|
|---|
| 330 | 2.739970000 0.96978800 0.60693600
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|---|
| 331 | })
|
|---|
| 332 | (type: [am = p am = s]
|
|---|
| 333 | {exp coef:1 coef:0} = {
|
|---|
| 334 | 1.218650000 -0.37149500 0.09158200
|
|---|
| 335 | 0.395546000 1.27099000 0.93492400
|
|---|
| 336 | })
|
|---|
| 337 | (type: [am = p am = s]
|
|---|
| 338 | {exp coef:1 coef:0} = {
|
|---|
| 339 | 0.122811000 1.00000000 1.00000000
|
|---|
| 340 | })
|
|---|
| 341 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 342 | (type: [am = d]
|
|---|
| 343 | {exp coef:0} = {
|
|---|
| 344 | 0.55000000 1.00000000
|
|---|
| 345 | })
|
|---|
| 346 | ]
|
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| 347 | %
|
|---|
| 348 | % BASIS SET: (9s,6p) -> [4s,3p]
|
|---|
| 349 | sulfur: "3-21G*": [
|
|---|
| 350 | (type: [am = s]
|
|---|
| 351 | {exp coef:0} = {
|
|---|
| 352 | 1210.620000000 0.06500700
|
|---|
| 353 | 182.747000000 0.38204000
|
|---|
| 354 | 39.667300000 0.67654500
|
|---|
| 355 | })
|
|---|
| 356 | (type: [am = p am = s]
|
|---|
| 357 | {exp coef:1 coef:0} = {
|
|---|
| 358 | 52.223600000 -0.10031000 0.10964600
|
|---|
| 359 | 11.962900000 0.06508800 0.45764900
|
|---|
| 360 | 3.289110000 0.98145500 0.60426100
|
|---|
| 361 | })
|
|---|
| 362 | (type: [am = p am = s]
|
|---|
| 363 | {exp coef:1 coef:0} = {
|
|---|
| 364 | 1.223840000 -0.28608900 0.16477700
|
|---|
| 365 | 0.457303000 1.22806000 0.87085500
|
|---|
| 366 | })
|
|---|
| 367 | (type: [am = p am = s]
|
|---|
| 368 | {exp coef:1 coef:0} = {
|
|---|
| 369 | 0.142269000 1.00000000 1.00000000
|
|---|
| 370 | })
|
|---|
| 371 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 372 | (type: [am = d]
|
|---|
| 373 | {exp coef:0} = {
|
|---|
| 374 | 0.65000000 1.00000000
|
|---|
| 375 | })
|
|---|
| 376 | ]
|
|---|
| 377 | %
|
|---|
| 378 | % BASIS SET: (9s,6p) -> [4s,3p]
|
|---|
| 379 | chlorine: "3-21G*": [
|
|---|
| 380 | (type: [am = s]
|
|---|
| 381 | {exp coef:0} = {
|
|---|
| 382 | 1376.400000000 0.06458270
|
|---|
| 383 | 207.857000000 0.38036300
|
|---|
| 384 | 45.155400000 0.67819000
|
|---|
| 385 | })
|
|---|
| 386 | (type: [am = p am = s]
|
|---|
| 387 | {exp coef:1 coef:0} = {
|
|---|
| 388 | 60.801400000 -0.09876390 0.10859800
|
|---|
| 389 | 13.976500000 0.05113380 0.45868200
|
|---|
| 390 | 3.887100000 0.99133700 0.60196200
|
|---|
| 391 | })
|
|---|
| 392 | (type: [am = p am = s]
|
|---|
| 393 | {exp coef:1 coef:0} = {
|
|---|
| 394 | 1.352990000 -0.22240100 0.21921600
|
|---|
| 395 | 0.526955000 1.18252000 0.82232100
|
|---|
| 396 | })
|
|---|
| 397 | (type: [am = p am = s]
|
|---|
| 398 | {exp coef:1 coef:0} = {
|
|---|
| 399 | 0.166714000 1.00000000 1.00000000
|
|---|
| 400 | })
|
|---|
| 401 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 402 | (type: [am = d]
|
|---|
| 403 | {exp coef:0} = {
|
|---|
| 404 | 0.75000000 1.00000000
|
|---|
| 405 | })
|
|---|
| 406 | ]
|
|---|
| 407 | %
|
|---|
| 408 | % BASIS SET: (9s,6p) -> [4s,3p]
|
|---|
| 409 | argon: "3-21G*": [
|
|---|
| 410 | (type: [am = s]
|
|---|
| 411 | {exp coef:0} = {
|
|---|
| 412 | 1553.710000000 0.06417070
|
|---|
| 413 | 234.678000000 0.37879700
|
|---|
| 414 | 51.012100000 0.67975200
|
|---|
| 415 | })
|
|---|
| 416 | (type: [am = p am = s]
|
|---|
| 417 | {exp coef:1 coef:0} = {
|
|---|
| 418 | 70.045300000 -0.09746610 0.10761900
|
|---|
| 419 | 16.147300000 0.03905690 0.45957600
|
|---|
| 420 | 4.534920000 0.99991600 0.60004100
|
|---|
| 421 | })
|
|---|
| 422 | (type: [am = p am = s]
|
|---|
| 423 | {exp coef:1 coef:0} = {
|
|---|
| 424 | 1.542090000 -0.17686600 0.25568700
|
|---|
| 425 | 0.607267000 1.14690000 0.78984200
|
|---|
| 426 | })
|
|---|
| 427 | (type: [am = p am = s]
|
|---|
| 428 | {exp coef:1 coef:0} = {
|
|---|
| 429 | 0.195373000 1.00000000 1.00000000
|
|---|
| 430 | })
|
|---|
| 431 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 432 | (type: [am = d]
|
|---|
| 433 | {exp coef:0} = {
|
|---|
| 434 | 0.85000000 1.00000000
|
|---|
| 435 | })
|
|---|
| 436 | ]
|
|---|
| 437 | )
|
|---|
