| [0b990d] | 1 | %BASIS "aug-cc-pCVTZ" CARTESIAN
|
|---|
| 2 | basis:(
|
|---|
| 3 | %Elements References
|
|---|
| 4 | %-------- ----------
|
|---|
| 5 | % H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
|
|---|
| 6 | % He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
|
|---|
| 7 | %Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
|
|---|
| 8 | %Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
|
|---|
| 9 | %Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
|
|---|
| 10 | %Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
|
|---|
| 11 | %Elements References
|
|---|
| 12 | %-------- ----------
|
|---|
| 13 | %Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
|
|---|
| 14 | % T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
|
|---|
| 15 | %Al - Ar: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002)
|
|---|
| 16 | %Ca : K.A. Peterson (to be published)
|
|---|
| 17 | %Elements References
|
|---|
| 18 | %-------- ---------
|
|---|
| 19 | % H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
|
|---|
| 20 | % He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
|
|---|
| 21 | % B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
|
|---|
| 22 | % 6769 (1992).
|
|---|
| 23 | %Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
|
|---|
| 24 | %
|
|---|
| 25 | %
|
|---|
| 26 | % BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
|
|---|
| 27 | % AUGMENTING FUNCTIONS: Tight (s,p,d)
|
|---|
| 28 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
|
|---|
| 29 | boron: "aug-cc-pCVTZ": [
|
|---|
| 30 | (type: [am = s am = s]
|
|---|
| 31 | {exp coef:0 coef:1} = {
|
|---|
| 32 | 5473.0000000 0.55500000000E-03 -0.11200000000E-03
|
|---|
| 33 | 820.90000000 0.42910000000E-02 -0.86800000000E-03
|
|---|
| 34 | 186.80000000 0.21949000000E-01 -0.44840000000E-02
|
|---|
| 35 | 52.830000000 0.84441000000E-01 -0.17683000000E-01
|
|---|
| 36 | 17.080000000 0.23855700000 -0.53639000000E-01
|
|---|
| 37 | 5.9990000000 0.43507200000 -0.11900500000
|
|---|
| 38 | 2.2080000000 0.34195500000 -0.16582400000
|
|---|
| 39 | 0.24150000000 -0.95450000000E-02 0.59598100000
|
|---|
| 40 | })
|
|---|
| 41 | (type: [am = s]
|
|---|
| 42 | {exp coef:0} = {
|
|---|
| 43 | 0.58790000000 1.0000000000
|
|---|
| 44 | })
|
|---|
| 45 | (type: [am = s]
|
|---|
| 46 | {exp coef:0} = {
|
|---|
| 47 | 0.86100000000E-01 1.0000000000
|
|---|
| 48 | })
|
|---|
| 49 | (type: [am = s]
|
|---|
| 50 | {exp coef:0} = {
|
|---|
| 51 | 2.9400000000 1.0000000000
|
|---|
| 52 | })
|
|---|
| 53 | (type: [am = s]
|
|---|
| 54 | {exp coef:0} = {
|
|---|
| 55 | 8.3110000000 1.0000000000
|
|---|
| 56 | })
|
|---|
| 57 | (type: [am = s]
|
|---|
| 58 | {exp coef:0} = {
|
|---|
| 59 | 0.29140000000E-01 1.0000000000
|
|---|
| 60 | })
|
|---|
| 61 | (type: [am = p]
|
|---|
| 62 | {exp coef:0} = {
|
|---|
| 63 | 12.050000000 0.13118000000E-01
|
|---|
| 64 | 2.6130000000 0.79896000000E-01
|
|---|
| 65 | 0.74750000000 0.27727500000
|
|---|
| 66 | })
|
|---|
| 67 | (type: [am = p]
|
|---|
| 68 | {exp coef:0} = {
|
|---|
| 69 | 0.23850000000 1.0000000000
|
|---|
| 70 | })
|
|---|
| 71 | (type: [am = p]
|
|---|
| 72 | {exp coef:0} = {
|
|---|
| 73 | 0.76980000000E-01 1.0000000000
|
|---|
| 74 | })
|
|---|
| 75 | (type: [am = p]
|
|---|
| 76 | {exp coef:0} = {
|
|---|
| 77 | 6.0160000000 1.0000000000
|
|---|
| 78 | })
|
|---|
| 79 | (type: [am = p]
|
|---|
| 80 | {exp coef:0} = {
|
|---|
| 81 | 22.891000000 1.0000000000
|
|---|
| 82 | })
|
|---|
| 83 | (type: [am = p]
|
|---|
| 84 | {exp coef:0} = {
|
|---|
| 85 | 0.20960000000E-01 1.0000000000
|
|---|
| 86 | })
|
|---|
| 87 | (type: [(am = d puream = 1)]
|
|---|
| 88 | {exp coef:0} = {
|
|---|
| 89 | 0.66100000000 1.0000000000
|
|---|
| 90 | })
|
|---|
| 91 | (type: [(am = d puream = 1)]
|
|---|
| 92 | {exp coef:0} = {
|
|---|
| 93 | 0.19900000000 1.0000000000
|
|---|
| 94 | })
|
|---|
| 95 | (type: [(am = d puream = 1)]
|
|---|
| 96 | {exp coef:0} = {
|
|---|
| 97 | 13.015000000 1.0000000000
|
|---|
| 98 | })
|
|---|
| 99 | (type: [(am = d puream = 1)]
|
|---|
| 100 | {exp coef:0} = {
|
|---|
| 101 | 0.60400000000E-01 1.0000000000
|
|---|
| 102 | })
|
|---|
| 103 | (type: [(am = f puream = 1)]
|
|---|
| 104 | {exp coef:0} = {
|
|---|
| 105 | 0.49000000000 1.0000000000
|
|---|
| 106 | })
|
|---|
| 107 | (type: [(am = f puream = 1)]
|
|---|
| 108 | {exp coef:0} = {
|
|---|
| 109 | 0.16300000000 1.0000000000
|
|---|
| 110 | })
|
|---|
| 111 | ]
|
|---|
| 112 | %
|
|---|
| 113 | % BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
|
|---|
| 114 | % AUGMENTING FUNCTIONS: Tight (s,p,d)
|
|---|
| 115 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
|
|---|
| 116 | carbon: "aug-cc-pCVTZ": [
|
|---|
| 117 | (type: [am = s am = s]
|
|---|
| 118 | {exp coef:0 coef:1} = {
|
|---|
| 119 | 8236.0000000 0.53100000000E-03 -0.11300000000E-03
|
|---|
| 120 | 1235.0000000 0.41080000000E-02 -0.87800000000E-03
|
|---|
| 121 | 280.80000000 0.21087000000E-01 -0.45400000000E-02
|
|---|
| 122 | 79.270000000 0.81853000000E-01 -0.18133000000E-01
|
|---|
| 123 | 25.590000000 0.23481700000 -0.55760000000E-01
|
|---|
| 124 | 8.9970000000 0.43440100000 -0.12689500000
|
|---|
| 125 | 3.3190000000 0.34612900000 -0.17035200000
|
|---|
| 126 | 0.36430000000 -0.89830000000E-02 0.59868400000
|
|---|
| 127 | })
|
|---|
| 128 | (type: [am = s]
|
|---|
| 129 | {exp coef:0} = {
|
|---|
| 130 | 0.90590000000 1.0000000000
|
|---|
| 131 | })
|
|---|
| 132 | (type: [am = s]
|
|---|
| 133 | {exp coef:0} = {
|
|---|
| 134 | 0.12850000000 1.0000000000
|
|---|
| 135 | })
|
|---|
| 136 | (type: [am = s]
|
|---|
| 137 | {exp coef:0} = {
|
|---|
| 138 | 4.2920000000 1.0000000000
|
|---|
| 139 | })
|
|---|
| 140 | (type: [am = s]
|
|---|
| 141 | {exp coef:0} = {
|
|---|
| 142 | 11.876000000 1.0000000000
|
|---|
| 143 | })
|
|---|
| 144 | (type: [am = s]
|
|---|
| 145 | {exp coef:0} = {
|
|---|
| 146 | 0.44020000000E-01 1.0000000000
|
|---|
| 147 | })
|
|---|
| 148 | (type: [am = p]
|
|---|
| 149 | {exp coef:0} = {
|
|---|
| 150 | 18.710000000 0.14031000000E-01
|
|---|
| 151 | 4.1330000000 0.86866000000E-01
|
|---|
| 152 | 1.2000000000 0.29021600000
|
|---|
| 153 | })
|
|---|
| 154 | (type: [am = p]
|
|---|
| 155 | {exp coef:0} = {
|
|---|
| 156 | 0.38270000000 1.0000000000
|
|---|
| 157 | })
|
|---|
| 158 | (type: [am = p]
|
|---|
| 159 | {exp coef:0} = {
|
|---|
| 160 | 0.12090000000 1.0000000000
|
|---|
| 161 | })
|
|---|
| 162 | (type: [am = p]
|
|---|
| 163 | {exp coef:0} = {
|
|---|
| 164 | 8.7780000000 1.0000000000
|
|---|
| 165 | })
|
|---|
| 166 | (type: [am = p]
|
|---|
| 167 | {exp coef:0} = {
|
|---|
| 168 | 33.190000000 1.0000000000
|
|---|
| 169 | })
|
|---|
| 170 | (type: [am = p]
|
|---|
| 171 | {exp coef:0} = {
|
|---|
| 172 | 0.35690000000E-01 1.0000000000
|
|---|
| 173 | })
|
|---|
| 174 | (type: [(am = d puream = 1)]
|
|---|
| 175 | {exp coef:0} = {
|
|---|
| 176 | 1.0970000000 1.0000000000
|
|---|
| 177 | })
|
|---|
| 178 | (type: [(am = d puream = 1)]
|
|---|
| 179 | {exp coef:0} = {
|
|---|
| 180 | 0.31800000000 1.0000000000
|
|---|
| 181 | })
|
|---|
| 182 | (type: [(am = d puream = 1)]
|
|---|
| 183 | {exp coef:0} = {
|
|---|
| 184 | 14.839000000 1.0000000000
|
|---|
| 185 | })
|
|---|
| 186 | (type: [(am = d puream = 1)]
|
|---|
| 187 | {exp coef:0} = {
|
|---|
| 188 | 0.10000000000 1.0000000000
|
|---|
| 189 | })
|
|---|
| 190 | (type: [(am = f puream = 1)]
|
|---|
| 191 | {exp coef:0} = {
|
|---|
| 192 | 0.76100000000 1.0000000000
|
|---|
| 193 | })
|
|---|
| 194 | (type: [(am = f puream = 1)]
|
|---|
| 195 | {exp coef:0} = {
|
|---|
| 196 | 0.26800000000 1.0000000000
|
|---|
| 197 | })
|
|---|
| 198 | ]
|
|---|
| 199 | %
|
|---|
| 200 | % BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
|
|---|
| 201 | % AUGMENTING FUNCTIONS: Tight (s,p,d)
|
|---|
| 202 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
|
|---|
| 203 | nitrogen: "aug-cc-pCVTZ": [
|
|---|
| 204 | (type: [am = s am = s]
|
|---|
| 205 | {exp coef:0 coef:1} = {
|
|---|
| 206 | 11420.000000 0.52300000000E-03 -0.11500000000E-03
|
|---|
| 207 | 1712.0000000 0.40450000000E-02 -0.89500000000E-03
|
|---|
| 208 | 389.30000000 0.20775000000E-01 -0.46240000000E-02
|
|---|
| 209 | 110.00000000 0.80727000000E-01 -0.18528000000E-01
|
|---|
| 210 | 35.570000000 0.23307400000 -0.57339000000E-01
|
|---|
| 211 | 12.540000000 0.43350100000 -0.13207600000
|
|---|
| 212 | 4.6440000000 0.34747200000 -0.17251000000
|
|---|
| 213 | 0.51180000000 -0.85080000000E-02 0.59994400000
|
|---|
| 214 | })
|
|---|
| 215 | (type: [am = s]
|
|---|
| 216 | {exp coef:0} = {
|
|---|
| 217 | 1.2930000000 1.0000000000
|
|---|
| 218 | })
|
|---|
| 219 | (type: [am = s]
|
|---|
| 220 | {exp coef:0} = {
|
|---|
| 221 | 0.17870000000 1.0000000000
|
|---|
| 222 | })
|
|---|
| 223 | (type: [am = s]
|
|---|
| 224 | {exp coef:0} = {
|
|---|
| 225 | 5.9520000000 1.0000000000
|
|---|
| 226 | })
|
|---|
| 227 | (type: [am = s]
|
|---|
| 228 | {exp coef:0} = {
|
|---|
| 229 | 16.201000000 1.0000000000
|
|---|
| 230 | })
|
|---|
| 231 | (type: [am = s]
|
|---|
| 232 | {exp coef:0} = {
|
|---|
| 233 | 0.57600000000E-01 1.0000000000
|
|---|
| 234 | })
|
|---|
| 235 | (type: [am = p]
|
|---|
| 236 | {exp coef:0} = {
|
|---|
| 237 | 26.630000000 0.14670000000E-01
|
|---|
| 238 | 5.9480000000 0.91764000000E-01
|
|---|
| 239 | 1.7420000000 0.29868300000
|
|---|
| 240 | })
|
|---|
| 241 | (type: [am = p]
|
|---|
| 242 | {exp coef:0} = {
|
|---|
| 243 | 0.55500000000 1.0000000000
|
|---|
| 244 | })
|
|---|
| 245 | (type: [am = p]
|
|---|
| 246 | {exp coef:0} = {
|
|---|
| 247 | 0.17250000000 1.0000000000
|
|---|
| 248 | })
|
|---|
| 249 | (type: [am = p]
|
|---|
| 250 | {exp coef:0} = {
|
|---|
| 251 | 11.871000000 1.0000000000
|
|---|
| 252 | })
|
|---|
| 253 | (type: [am = p]
|
|---|
| 254 | {exp coef:0} = {
|
|---|
| 255 | 44.849000000 1.0000000000
|
|---|
| 256 | })
|
|---|
| 257 | (type: [am = p]
|
|---|
| 258 | {exp coef:0} = {
|
|---|
| 259 | 0.49100000000E-01 1.0000000000
|
|---|
| 260 | })
|
|---|
| 261 | (type: [(am = d puream = 1)]
|
|---|
| 262 | {exp coef:0} = {
|
|---|
| 263 | 1.6540000000 1.0000000000
|
|---|
| 264 | })
|
|---|
| 265 | (type: [(am = d puream = 1)]
|
|---|
| 266 | {exp coef:0} = {
|
|---|
| 267 | 0.46900000000 1.0000000000
|
|---|
| 268 | })
|
|---|
| 269 | (type: [(am = d puream = 1)]
|
|---|
| 270 | {exp coef:0} = {
|
|---|
| 271 | 14.200000000 1.0000000000
|
|---|
| 272 | })
|
|---|
| 273 | (type: [(am = d puream = 1)]
|
|---|
| 274 | {exp coef:0} = {
|
|---|
| 275 | 0.15100000000 1.0000000000
|
|---|
| 276 | })
|
|---|
| 277 | (type: [(am = f puream = 1)]
|
|---|
| 278 | {exp coef:0} = {
|
|---|
| 279 | 1.0930000000 1.0000000000
|
|---|
| 280 | })
|
|---|
| 281 | (type: [(am = f puream = 1)]
|
|---|
| 282 | {exp coef:0} = {
|
|---|
| 283 | 0.36400000000 1.0000000000
|
|---|
| 284 | })
|
|---|
| 285 | ]
|
|---|
| 286 | %
|
|---|
| 287 | % BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
|
|---|
| 288 | % AUGMENTING FUNCTIONS: Tight (s,p,d)
|
|---|
| 289 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
|
|---|
| 290 | oxygen: "aug-cc-pCVTZ": [
|
|---|
| 291 | (type: [am = s am = s]
|
|---|
| 292 | {exp coef:0 coef:1} = {
|
|---|
| 293 | 15330.000000 0.50800000000E-03 -0.11500000000E-03
|
|---|
| 294 | 2299.0000000 0.39290000000E-02 -0.89500000000E-03
|
|---|
| 295 | 522.40000000 0.20243000000E-01 -0.46360000000E-02
|
|---|
| 296 | 147.30000000 0.79181000000E-01 -0.18724000000E-01
|
|---|
| 297 | 47.550000000 0.23068700000 -0.58463000000E-01
|
|---|
| 298 | 16.760000000 0.43311800000 -0.13646300000
|
|---|
| 299 | 6.2070000000 0.35026000000 -0.17574000000
|
|---|
| 300 | 0.68820000000 -0.81540000000E-02 0.60341800000
|
|---|
| 301 | })
|
|---|
| 302 | (type: [am = s]
|
|---|
| 303 | {exp coef:0} = {
|
|---|
| 304 | 1.7520000000 1.0000000000
|
|---|
| 305 | })
|
|---|
| 306 | (type: [am = s]
|
|---|
| 307 | {exp coef:0} = {
|
|---|
| 308 | 0.23840000000 1.0000000000
|
|---|
| 309 | })
|
|---|
| 310 | (type: [am = s]
|
|---|
| 311 | {exp coef:0} = {
|
|---|
| 312 | 7.8450000000 1.0000000000
|
|---|
| 313 | })
|
|---|
| 314 | (type: [am = s]
|
|---|
| 315 | {exp coef:0} = {
|
|---|
| 316 | 21.032000000 1.0000000000
|
|---|
| 317 | })
|
|---|
| 318 | (type: [am = s]
|
|---|
| 319 | {exp coef:0} = {
|
|---|
| 320 | 0.73760000000E-01 1.0000000000
|
|---|
| 321 | })
|
|---|
| 322 | (type: [am = p]
|
|---|
| 323 | {exp coef:0} = {
|
|---|
| 324 | 34.460000000 0.15928000000E-01
|
|---|
| 325 | 7.7490000000 0.99740000000E-01
|
|---|
| 326 | 2.2800000000 0.31049200000
|
|---|
| 327 | })
|
|---|
| 328 | (type: [am = p]
|
|---|
| 329 | {exp coef:0} = {
|
|---|
| 330 | 0.71560000000 1.0000000000
|
|---|
| 331 | })
|
|---|
| 332 | (type: [am = p]
|
|---|
| 333 | {exp coef:0} = {
|
|---|
| 334 | 0.21400000000 1.0000000000
|
|---|
| 335 | })
|
|---|
| 336 | (type: [am = p]
|
|---|
| 337 | {exp coef:0} = {
|
|---|
| 338 | 15.159000000 1.0000000000
|
|---|
| 339 | })
|
|---|
| 340 | (type: [am = p]
|
|---|
| 341 | {exp coef:0} = {
|
|---|
| 342 | 57.437000000 1.0000000000
|
|---|
| 343 | })
|
|---|
| 344 | (type: [am = p]
|
|---|
| 345 | {exp coef:0} = {
|
|---|
| 346 | 0.59740000000E-01 1.0000000000
|
|---|
| 347 | })
|
|---|
| 348 | (type: [(am = d puream = 1)]
|
|---|
| 349 | {exp coef:0} = {
|
|---|
| 350 | 2.3140000000 1.0000000000
|
|---|
| 351 | })
|
|---|
| 352 | (type: [(am = d puream = 1)]
|
|---|
| 353 | {exp coef:0} = {
|
|---|
| 354 | 0.64500000000 1.0000000000
|
|---|
| 355 | })
|
|---|
| 356 | (type: [(am = d puream = 1)]
|
|---|
| 357 | {exp coef:0} = {
|
|---|
| 358 | 15.858000000 1.0000000000
|
|---|
| 359 | })
|
|---|
| 360 | (type: [(am = d puream = 1)]
|
|---|
| 361 | {exp coef:0} = {
|
|---|
| 362 | 0.21400000000 1.0000000000
|
|---|
| 363 | })
|
|---|
| 364 | (type: [(am = f puream = 1)]
|
|---|
| 365 | {exp coef:0} = {
|
|---|
| 366 | 1.4280000000 1.0000000000
|
|---|
| 367 | })
|
|---|
| 368 | (type: [(am = f puream = 1)]
|
|---|
| 369 | {exp coef:0} = {
|
|---|
| 370 | 0.50000000000 1.0000000000
|
|---|
| 371 | })
|
|---|
| 372 | ]
|
|---|
| 373 | %
|
|---|
| 374 | % BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
|
|---|
| 375 | % AUGMENTING FUNCTIONS: Tight (s,p,d)
|
|---|
| 376 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
|
|---|
| 377 | fluorine: "aug-cc-pCVTZ": [
|
|---|
| 378 | (type: [am = s am = s]
|
|---|
| 379 | {exp coef:0 coef:1} = {
|
|---|
| 380 | 19500.000000 0.50700000000E-03 -0.11700000000E-03
|
|---|
| 381 | 2923.0000000 0.39230000000E-02 -0.91200000000E-03
|
|---|
| 382 | 664.50000000 0.20200000000E-01 -0.47170000000E-02
|
|---|
| 383 | 187.50000000 0.79010000000E-01 -0.19086000000E-01
|
|---|
| 384 | 60.620000000 0.23043900000 -0.59655000000E-01
|
|---|
| 385 | 21.420000000 0.43287200000 -0.14001000000
|
|---|
| 386 | 7.9500000000 0.34996400000 -0.17678200000
|
|---|
| 387 | 0.88150000000 -0.78920000000E-02 0.60504300000
|
|---|
| 388 | })
|
|---|
| 389 | (type: [am = s]
|
|---|
| 390 | {exp coef:0} = {
|
|---|
| 391 | 2.2570000000 1.0000000000
|
|---|
| 392 | })
|
|---|
| 393 | (type: [am = s]
|
|---|
| 394 | {exp coef:0} = {
|
|---|
| 395 | 0.30410000000 1.0000000000
|
|---|
| 396 | })
|
|---|
| 397 | (type: [am = s]
|
|---|
| 398 | {exp coef:0} = {
|
|---|
| 399 | 9.8120000000 1.0000000000
|
|---|
| 400 | })
|
|---|
| 401 | (type: [am = s]
|
|---|
| 402 | {exp coef:0} = {
|
|---|
| 403 | 25.943000000 1.0000000000
|
|---|
| 404 | })
|
|---|
| 405 | (type: [am = s]
|
|---|
| 406 | {exp coef:0} = {
|
|---|
| 407 | 0.91580000000E-01 1.0000000000
|
|---|
| 408 | })
|
|---|
| 409 | (type: [am = p]
|
|---|
| 410 | {exp coef:0} = {
|
|---|
| 411 | 43.880000000 0.16665000000E-01
|
|---|
| 412 | 9.9260000000 0.10447200000
|
|---|
| 413 | 2.9300000000 0.31726000000
|
|---|
| 414 | })
|
|---|
| 415 | (type: [am = p]
|
|---|
| 416 | {exp coef:0} = {
|
|---|
| 417 | 0.91320000000 1.0000000000
|
|---|
| 418 | })
|
|---|
| 419 | (type: [am = p]
|
|---|
| 420 | {exp coef:0} = {
|
|---|
| 421 | 0.26720000000 1.0000000000
|
|---|
| 422 | })
|
|---|
| 423 | (type: [am = p]
|
|---|
| 424 | {exp coef:0} = {
|
|---|
| 425 | 18.756000000 1.0000000000
|
|---|
| 426 | })
|
|---|
| 427 | (type: [am = p]
|
|---|
| 428 | {exp coef:0} = {
|
|---|
| 429 | 71.348000000 1.0000000000
|
|---|
| 430 | })
|
|---|
| 431 | (type: [am = p]
|
|---|
| 432 | {exp coef:0} = {
|
|---|
| 433 | 0.73610000000E-01 1.0000000000
|
|---|
| 434 | })
|
|---|
| 435 | (type: [(am = d puream = 1)]
|
|---|
| 436 | {exp coef:0} = {
|
|---|
| 437 | 3.1070000000 1.0000000000
|
|---|
| 438 | })
|
|---|
| 439 | (type: [(am = d puream = 1)]
|
|---|
| 440 | {exp coef:0} = {
|
|---|
| 441 | 0.85500000000 1.0000000000
|
|---|
| 442 | })
|
|---|
| 443 | (type: [(am = d puream = 1)]
|
|---|
| 444 | {exp coef:0} = {
|
|---|
| 445 | 19.108000000 1.0000000000
|
|---|
| 446 | })
|
|---|
| 447 | (type: [(am = d puream = 1)]
|
|---|
| 448 | {exp coef:0} = {
|
|---|
| 449 | 0.29200000000 1.0000000000
|
|---|
| 450 | })
|
|---|
| 451 | (type: [(am = f puream = 1)]
|
|---|
| 452 | {exp coef:0} = {
|
|---|
| 453 | 1.9170000000 1.0000000000
|
|---|
| 454 | })
|
|---|
| 455 | (type: [(am = f puream = 1)]
|
|---|
| 456 | {exp coef:0} = {
|
|---|
| 457 | 0.72400000000 1.0000000000
|
|---|
| 458 | })
|
|---|
| 459 | ]
|
|---|
| 460 | %
|
|---|
| 461 | % BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
|
|---|
| 462 | % AUGMENTING FUNCTIONS: Tight (s,p,d)
|
|---|
| 463 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
|
|---|
| 464 | neon: "aug-cc-pCVTZ": [
|
|---|
| 465 | (type: [am = s am = s]
|
|---|
| 466 | {exp coef:0 coef:1} = {
|
|---|
| 467 | 24350.000000 0.50200000000E-03 -0.11800000000E-03
|
|---|
| 468 | 3650.0000000 0.38810000000E-02 -0.91500000000E-03
|
|---|
| 469 | 829.60000000 0.19997000000E-01 -0.47370000000E-02
|
|---|
| 470 | 234.00000000 0.78418000000E-01 -0.19233000000E-01
|
|---|
| 471 | 75.610000000 0.22967600000 -0.60369000000E-01
|
|---|
| 472 | 26.730000000 0.43272200000 -0.14250800000
|
|---|
| 473 | 9.9270000000 0.35064200000 -0.17771000000
|
|---|
| 474 | 1.1020000000 -0.76450000000E-02 0.60583600000
|
|---|
| 475 | })
|
|---|
| 476 | (type: [am = s]
|
|---|
| 477 | {exp coef:0} = {
|
|---|
| 478 | 2.8360000000 1.0000000000
|
|---|
| 479 | })
|
|---|
| 480 | (type: [am = s]
|
|---|
| 481 | {exp coef:0} = {
|
|---|
| 482 | 0.37820000000 1.0000000000
|
|---|
| 483 | })
|
|---|
| 484 | (type: [am = s]
|
|---|
| 485 | {exp coef:0} = {
|
|---|
| 486 | 12.083000000 1.0000000000
|
|---|
| 487 | })
|
|---|
| 488 | (type: [am = s]
|
|---|
| 489 | {exp coef:0} = {
|
|---|
| 490 | 31.947000000 1.0000000000
|
|---|
| 491 | })
|
|---|
| 492 | (type: [am = s]
|
|---|
| 493 | {exp coef:0} = {
|
|---|
| 494 | 0.11330000000 1.0000000000
|
|---|
| 495 | })
|
|---|
| 496 | (type: [am = p]
|
|---|
| 497 | {exp coef:0} = {
|
|---|
| 498 | 54.700000000 0.17151000000E-01
|
|---|
| 499 | 12.430000000 0.10765600000
|
|---|
| 500 | 3.6790000000 0.32168100000
|
|---|
| 501 | })
|
|---|
| 502 | (type: [am = p]
|
|---|
| 503 | {exp coef:0} = {
|
|---|
| 504 | 1.1430000000 1.0000000000
|
|---|
| 505 | })
|
|---|
| 506 | (type: [am = p]
|
|---|
| 507 | {exp coef:0} = {
|
|---|
| 508 | 0.33000000000 1.0000000000
|
|---|
| 509 | })
|
|---|
| 510 | (type: [am = p]
|
|---|
| 511 | {exp coef:0} = {
|
|---|
| 512 | 22.827000000 1.0000000000
|
|---|
| 513 | })
|
|---|
| 514 | (type: [am = p]
|
|---|
| 515 | {exp coef:0} = {
|
|---|
| 516 | 87.017000000 1.0000000000
|
|---|
| 517 | })
|
|---|
| 518 | (type: [am = p]
|
|---|
| 519 | {exp coef:0} = {
|
|---|
| 520 | 0.91750000000E-01 1.0000000000
|
|---|
| 521 | })
|
|---|
| 522 | (type: [(am = d puream = 1)]
|
|---|
| 523 | {exp coef:0} = {
|
|---|
| 524 | 4.0140000000 1.0000000000
|
|---|
| 525 | })
|
|---|
| 526 | (type: [(am = d puream = 1)]
|
|---|
| 527 | {exp coef:0} = {
|
|---|
| 528 | 1.0960000000 1.0000000000
|
|---|
| 529 | })
|
|---|
| 530 | (type: [(am = d puream = 1)]
|
|---|
| 531 | {exp coef:0} = {
|
|---|
| 532 | 23.168000000 1.0000000000
|
|---|
| 533 | })
|
|---|
| 534 | (type: [(am = d puream = 1)]
|
|---|
| 535 | {exp coef:0} = {
|
|---|
| 536 | 0.38600000000 1.0000000000
|
|---|
| 537 | })
|
|---|
| 538 | (type: [(am = f puream = 1)]
|
|---|
| 539 | {exp coef:0} = {
|
|---|
| 540 | 2.5440000000 1.0000000000
|
|---|
| 541 | })
|
|---|
| 542 | (type: [(am = f puream = 1)]
|
|---|
| 543 | {exp coef:0} = {
|
|---|
| 544 | 1.0840000000 1.0000000000
|
|---|
| 545 | })
|
|---|
| 546 | ]
|
|---|
| 547 | %
|
|---|
| 548 | % BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
|
|---|
| 549 | % AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
|
|---|
| 550 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
|
|---|
| 551 | aluminum: "aug-cc-pCVTZ": [
|
|---|
| 552 | (type: [am = s am = s am = s]
|
|---|
| 553 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 554 | 205500.00000 0.67883600000E-04 -0.17637700000E-04 0.40731500000E-05
|
|---|
| 555 | 30780.000000 0.52714900000E-03 -0.13719500000E-03 0.31656600000E-04
|
|---|
| 556 | 7006.0000000 0.27620300000E-02 -0.71891000000E-03 0.16611600000E-03
|
|---|
| 557 | 1985.0000000 0.11472800000E-01 -0.30114600000E-02 0.69499200000E-03
|
|---|
| 558 | 649.10000000 0.39818800000E-01 -0.10601400000E-01 0.24551100000E-02
|
|---|
| 559 | 235.00000000 0.11504000000 -0.32134500000E-01 0.74459800000E-02
|
|---|
| 560 | 91.620000000 0.26088700000 -0.80315600000E-01 0.18825300000E-01
|
|---|
| 561 | 37.670000000 0.39638600000 -0.15679400000 0.37277200000E-01
|
|---|
| 562 | 15.910000000 0.28459700000 -0.16837600000 0.41949600000E-01
|
|---|
| 563 | 5.8500000000 0.44458300000E-01 0.12687900000 -0.35437500000E-01
|
|---|
| 564 | 2.5420000000 -0.48983800000E-02 0.56149400000 -0.17513200000
|
|---|
| 565 | 1.0570000000 0.26125300000E-02 0.43661300000 -0.27620300000
|
|---|
| 566 | 0.14550000000 0.72206800000E-03 -0.11456300000E-01 0.65280900000
|
|---|
| 567 | })
|
|---|
| 568 | (type: [am = s]
|
|---|
| 569 | {exp coef:0} = {
|
|---|
| 570 | 0.29310000000 1.0000000000
|
|---|
| 571 | })
|
|---|
| 572 | (type: [am = s]
|
|---|
| 573 | {exp coef:0} = {
|
|---|
| 574 | 0.56500000000E-01 1.0000000000
|
|---|
| 575 | })
|
|---|
| 576 | (type: [am = s]
|
|---|
| 577 | {exp coef:0} = {
|
|---|
| 578 | 7.4880000000 1.0000000000
|
|---|
| 579 | })
|
|---|
| 580 | (type: [am = s]
|
|---|
| 581 | {exp coef:0} = {
|
|---|
| 582 | 1.2720000000 1.0000000000
|
|---|
| 583 | })
|
|---|
| 584 | (type: [am = s]
|
|---|
| 585 | {exp coef:0} = {
|
|---|
| 586 | 0.22100000000E-01 1.0000000000
|
|---|
| 587 | })
|
|---|
| 588 | (type: [am = p am = p]
|
|---|
| 589 | {exp coef:0 coef:1} = {
|
|---|
| 590 | 444.40000000 0.16278600000E-02 -0.28634100000E-03
|
|---|
| 591 | 105.10000000 0.13068700000E-01 -0.24230800000E-02
|
|---|
| 592 | 33.470000000 0.61234100000E-01 -0.10865800000E-01
|
|---|
| 593 | 12.330000000 0.18787000000 -0.36430700000E-01
|
|---|
| 594 | 4.8690000000 0.36045200000 -0.64107400000E-01
|
|---|
| 595 | 1.9610000000 0.40845400000 -0.97223900000E-01
|
|---|
| 596 | 0.18880000000 0.97651400000E-02 0.50344800000
|
|---|
| 597 | })
|
|---|
| 598 | (type: [am = p]
|
|---|
| 599 | {exp coef:0} = {
|
|---|
| 600 | 0.78340000000 1.0000000000
|
|---|
| 601 | })
|
|---|
| 602 | (type: [am = p]
|
|---|
| 603 | {exp coef:0} = {
|
|---|
| 604 | 0.55570000000E-01 1.0000000000
|
|---|
| 605 | })
|
|---|
| 606 | (type: [am = p]
|
|---|
| 607 | {exp coef:0} = {
|
|---|
| 608 | 2.2020000000 1.0000000000
|
|---|
| 609 | })
|
|---|
| 610 | (type: [am = p]
|
|---|
| 611 | {exp coef:0} = {
|
|---|
| 612 | 5.5480000000 1.0000000000
|
|---|
| 613 | })
|
|---|
| 614 | (type: [am = p]
|
|---|
| 615 | {exp coef:0} = {
|
|---|
| 616 | 0.14600000000E-01 1.0000000000
|
|---|
| 617 | })
|
|---|
| 618 | (type: [(am = d puream = 1)]
|
|---|
| 619 | {exp coef:0} = {
|
|---|
| 620 | 0.10900000000 1.0000000000
|
|---|
| 621 | })
|
|---|
| 622 | (type: [(am = d puream = 1)]
|
|---|
| 623 | {exp coef:0} = {
|
|---|
| 624 | 0.33300000000 1.0000000000
|
|---|
| 625 | })
|
|---|
| 626 | (type: [(am = d puream = 1)]
|
|---|
| 627 | {exp coef:0} = {
|
|---|
| 628 | 2.6340000000 1.0000000000
|
|---|
| 629 | })
|
|---|
| 630 | (type: [(am = d puream = 1)]
|
|---|
| 631 | {exp coef:0} = {
|
|---|
| 632 | 8.6460000000 1.0000000000
|
|---|
| 633 | })
|
|---|
| 634 | (type: [(am = d puream = 1)]
|
|---|
| 635 | {exp coef:0} = {
|
|---|
| 636 | 0.35600000000E-01 1.0000000000
|
|---|
| 637 | })
|
|---|
| 638 | (type: [(am = f puream = 1)]
|
|---|
| 639 | {exp coef:0} = {
|
|---|
| 640 | 0.24400000000 1.0000000000
|
|---|
| 641 | })
|
|---|
| 642 | (type: [(am = f puream = 1)]
|
|---|
| 643 | {exp coef:0} = {
|
|---|
| 644 | 5.6860000000 1.0000000000
|
|---|
| 645 | })
|
|---|
| 646 | (type: [(am = f puream = 1)]
|
|---|
| 647 | {exp coef:0} = {
|
|---|
| 648 | 0.85800000000E-01 1.0000000000
|
|---|
| 649 | })
|
|---|
| 650 | ]
|
|---|
| 651 | %
|
|---|
| 652 | % BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
|
|---|
| 653 | % AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
|
|---|
| 654 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
|
|---|
| 655 | silicon: "aug-cc-pCVTZ": [
|
|---|
| 656 | (type: [am = s am = s am = s]
|
|---|
| 657 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 658 | 254900.00000 0.62510100000E-04 -0.16637000000E-04 0.42625700000E-05
|
|---|
| 659 | 38190.000000 0.48555300000E-03 -0.12931000000E-03 0.33106200000E-04
|
|---|
| 660 | 8690.0000000 0.25451600000E-02 -0.67882800000E-03 0.17401500000E-03
|
|---|
| 661 | 2462.0000000 0.10586600000E-01 -0.28411700000E-02 0.72757400000E-03
|
|---|
| 662 | 804.80000000 0.36878700000E-01 -0.10055100000E-01 0.25833300000E-02
|
|---|
| 663 | 291.30000000 0.10747900000 -0.30577400000E-01 0.78635400000E-02
|
|---|
| 664 | 113.60000000 0.24793600000 -0.77725600000E-01 0.20215500000E-01
|
|---|
| 665 | 46.750000000 0.39092700000 -0.15423600000 0.40732000000E-01
|
|---|
| 666 | 19.820000000 0.30202600000 -0.18036800000 0.49935800000E-01
|
|---|
| 667 | 7.7080000000 0.55923600000E-01 0.79821800000E-01 -0.24939600000E-01
|
|---|
| 668 | 3.3400000000 -0.40240600000E-02 0.54744100000 -0.19035000000
|
|---|
| 669 | 1.4020000000 0.25803000000E-02 0.48011900000 -0.31835000000
|
|---|
| 670 | 0.20700000000 0.60793000000E-03 -0.10699600000E-01 0.68118000000
|
|---|
| 671 | })
|
|---|
| 672 | (type: [am = s]
|
|---|
| 673 | {exp coef:0} = {
|
|---|
| 674 | 0.43870000000 1.0000000000
|
|---|
| 675 | })
|
|---|
| 676 | (type: [am = s]
|
|---|
| 677 | {exp coef:0} = {
|
|---|
| 678 | 0.79440000000E-01 1.0000000000
|
|---|
| 679 | })
|
|---|
| 680 | (type: [am = s]
|
|---|
| 681 | {exp coef:0} = {
|
|---|
| 682 | 9.1640000000 1.0000000000
|
|---|
| 683 | })
|
|---|
| 684 | (type: [am = s]
|
|---|
| 685 | {exp coef:0} = {
|
|---|
| 686 | 1.6210000000 1.0000000000
|
|---|
| 687 | })
|
|---|
| 688 | (type: [am = s]
|
|---|
| 689 | {exp coef:0} = {
|
|---|
| 690 | 0.33000000000E-01 1.0000000000
|
|---|
| 691 | })
|
|---|
| 692 | (type: [am = p am = p]
|
|---|
| 693 | {exp coef:0 coef:1} = {
|
|---|
| 694 | 481.50000000 0.19204500000E-02 -0.40522000000E-03
|
|---|
| 695 | 113.90000000 0.15355200000E-01 -0.33589600000E-02
|
|---|
| 696 | 36.230000000 0.71399100000E-01 -0.15286000000E-01
|
|---|
| 697 | 13.340000000 0.21305200000 -0.48921800000E-01
|
|---|
| 698 | 5.2520000000 0.39035400000 -0.85500800000E-01
|
|---|
| 699 | 2.1200000000 0.39372100000 -0.11213700000
|
|---|
| 700 | 0.25280000000 0.39563000000E-02 0.55191900000
|
|---|
| 701 | })
|
|---|
| 702 | (type: [am = p]
|
|---|
| 703 | {exp coef:0} = {
|
|---|
| 704 | 0.85610000000 1.0000000000
|
|---|
| 705 | })
|
|---|
| 706 | (type: [am = p]
|
|---|
| 707 | {exp coef:0} = {
|
|---|
| 708 | 0.78890000000E-01 1.0000000000
|
|---|
| 709 | })
|
|---|
| 710 | (type: [am = p]
|
|---|
| 711 | {exp coef:0} = {
|
|---|
| 712 | 6.4580000000 1.0000000000
|
|---|
| 713 | })
|
|---|
| 714 | (type: [am = p]
|
|---|
| 715 | {exp coef:0} = {
|
|---|
| 716 | 2.5170000000 1.0000000000
|
|---|
| 717 | })
|
|---|
| 718 | (type: [am = p]
|
|---|
| 719 | {exp coef:0} = {
|
|---|
| 720 | 0.23700000000E-01 1.0000000000
|
|---|
| 721 | })
|
|---|
| 722 | (type: [(am = d puream = 1)]
|
|---|
| 723 | {exp coef:0} = {
|
|---|
| 724 | 0.15900000000 1.0000000000
|
|---|
| 725 | })
|
|---|
| 726 | (type: [(am = d puream = 1)]
|
|---|
| 727 | {exp coef:0} = {
|
|---|
| 728 | 0.48100000000 1.0000000000
|
|---|
| 729 | })
|
|---|
| 730 | (type: [(am = d puream = 1)]
|
|---|
| 731 | {exp coef:0} = {
|
|---|
| 732 | 10.671000000 1.0000000000
|
|---|
| 733 | })
|
|---|
| 734 | (type: [(am = d puream = 1)]
|
|---|
| 735 | {exp coef:0} = {
|
|---|
| 736 | 3.3080000000 1.0000000000
|
|---|
| 737 | })
|
|---|
| 738 | (type: [(am = d puream = 1)]
|
|---|
| 739 | {exp coef:0} = {
|
|---|
| 740 | 0.55600000000E-01 1.0000000000
|
|---|
| 741 | })
|
|---|
| 742 | (type: [(am = f puream = 1)]
|
|---|
| 743 | {exp coef:0} = {
|
|---|
| 744 | 0.33600000000 1.0000000000
|
|---|
| 745 | })
|
|---|
| 746 | (type: [(am = f puream = 1)]
|
|---|
| 747 | {exp coef:0} = {
|
|---|
| 748 | 7.0010000000 1.0000000000
|
|---|
| 749 | })
|
|---|
| 750 | (type: [(am = f puream = 1)]
|
|---|
| 751 | {exp coef:0} = {
|
|---|
| 752 | 0.12500000000 1.0000000000
|
|---|
| 753 | })
|
|---|
| 754 | ]
|
|---|
| 755 | %
|
|---|
| 756 | % BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
|
|---|
| 757 | % AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
|
|---|
| 758 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
|
|---|
| 759 | phosphorus: "aug-cc-pCVTZ": [
|
|---|
| 760 | (type: [am = s am = s am = s]
|
|---|
| 761 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 762 | 312400.00000 0.57696000000E-04 -0.15670900000E-04 0.43063100000E-05
|
|---|
| 763 | 46800.000000 0.44829600000E-03 -0.12172400000E-03 0.33419400000E-04
|
|---|
| 764 | 10650.000000 0.23493900000E-02 -0.63967200000E-03 0.17588500000E-03
|
|---|
| 765 | 3018.0000000 0.97826500000E-02 -0.26742600000E-02 0.73434000000E-03
|
|---|
| 766 | 986.80000000 0.34146700000E-01 -0.94983100000E-02 0.26177500000E-02
|
|---|
| 767 | 357.40000000 0.10020400000 -0.28934900000E-01 0.79785200000E-02
|
|---|
| 768 | 139.60000000 0.23437200000 -0.74512100000E-01 0.20794000000E-01
|
|---|
| 769 | 57.630000000 0.38243400000 -0.14993800000 0.42444600000E-01
|
|---|
| 770 | 24.600000000 0.31808800000 -0.18946700000 0.56343600000E-01
|
|---|
| 771 | 10.120000000 0.70778800000E-01 0.36327000000E-01 -0.12735800000E-01
|
|---|
| 772 | 4.2830000000 -0.18179900000E-02 0.52881600000 -0.19649500000
|
|---|
| 773 | 1.8050000000 0.21618000000E-02 0.51911500000 -0.35355500000
|
|---|
| 774 | 0.27820000000 0.43229700000E-03 -0.92569500000E-02 0.70091200000
|
|---|
| 775 | })
|
|---|
| 776 | (type: [am = s]
|
|---|
| 777 | {exp coef:0} = {
|
|---|
| 778 | 0.61580000000 1.0000000000
|
|---|
| 779 | })
|
|---|
| 780 | (type: [am = s]
|
|---|
| 781 | {exp coef:0} = {
|
|---|
| 782 | 0.10550000000 1.0000000000
|
|---|
| 783 | })
|
|---|
| 784 | (type: [am = s]
|
|---|
| 785 | {exp coef:0} = {
|
|---|
| 786 | 10.978000000 1.0000000000
|
|---|
| 787 | })
|
|---|
| 788 | (type: [am = s]
|
|---|
| 789 | {exp coef:0} = {
|
|---|
| 790 | 2.0060000000 1.0000000000
|
|---|
| 791 | })
|
|---|
| 792 | (type: [am = s]
|
|---|
| 793 | {exp coef:0} = {
|
|---|
| 794 | 0.40900000000E-01 1.0000000000
|
|---|
| 795 | })
|
|---|
| 796 | (type: [am = p am = p]
|
|---|
| 797 | {exp coef:0 coef:1} = {
|
|---|
| 798 | 504.90000000 0.23372800000E-02 -0.55523600000E-03
|
|---|
| 799 | 119.40000000 0.18541000000E-01 -0.44591300000E-02
|
|---|
| 800 | 37.960000000 0.84969300000E-01 -0.20635000000E-01
|
|---|
| 801 | 13.950000000 0.24461500000 -0.61769400000E-01
|
|---|
| 802 | 5.4570000000 0.42276600000 -0.10892400000
|
|---|
| 803 | 2.1770000000 0.36843900000 -0.10559900000
|
|---|
| 804 | 0.28770000000 -0.37900500000E-02 0.57698100000
|
|---|
| 805 | })
|
|---|
| 806 | (type: [am = p]
|
|---|
| 807 | {exp coef:0} = {
|
|---|
| 808 | 0.80100000000 1.0000000000
|
|---|
| 809 | })
|
|---|
| 810 | (type: [am = p]
|
|---|
| 811 | {exp coef:0} = {
|
|---|
| 812 | 0.97140000000E-01 1.0000000000
|
|---|
| 813 | })
|
|---|
| 814 | (type: [am = p]
|
|---|
| 815 | {exp coef:0} = {
|
|---|
| 816 | 7.0840000000 1.0000000000
|
|---|
| 817 | })
|
|---|
| 818 | (type: [am = p]
|
|---|
| 819 | {exp coef:0} = {
|
|---|
| 820 | 2.7010000000 1.0000000000
|
|---|
| 821 | })
|
|---|
| 822 | (type: [am = p]
|
|---|
| 823 | {exp coef:0} = {
|
|---|
| 824 | 0.30700000000E-01 1.0000000000
|
|---|
| 825 | })
|
|---|
| 826 | (type: [(am = d puream = 1)]
|
|---|
| 827 | {exp coef:0} = {
|
|---|
| 828 | 0.21600000000 1.0000000000
|
|---|
| 829 | })
|
|---|
| 830 | (type: [(am = d puream = 1)]
|
|---|
| 831 | {exp coef:0} = {
|
|---|
| 832 | 0.65200000000 1.0000000000
|
|---|
| 833 | })
|
|---|
| 834 | (type: [(am = d puream = 1)]
|
|---|
| 835 | {exp coef:0} = {
|
|---|
| 836 | 12.891000000 1.0000000000
|
|---|
| 837 | })
|
|---|
| 838 | (type: [(am = d puream = 1)]
|
|---|
| 839 | {exp coef:0} = {
|
|---|
| 840 | 4.0560000000 1.0000000000
|
|---|
| 841 | })
|
|---|
| 842 | (type: [(am = d puream = 1)]
|
|---|
| 843 | {exp coef:0} = {
|
|---|
| 844 | 0.77500000000E-01 1.0000000000
|
|---|
| 845 | })
|
|---|
| 846 | (type: [(am = f puream = 1)]
|
|---|
| 847 | {exp coef:0} = {
|
|---|
| 848 | 0.45200000000 1.0000000000
|
|---|
| 849 | })
|
|---|
| 850 | (type: [(am = f puream = 1)]
|
|---|
| 851 | {exp coef:0} = {
|
|---|
| 852 | 8.4620000000 1.0000000000
|
|---|
| 853 | })
|
|---|
| 854 | (type: [(am = f puream = 1)]
|
|---|
| 855 | {exp coef:0} = {
|
|---|
| 856 | 0.16500000000 1.0000000000
|
|---|
| 857 | })
|
|---|
| 858 | ]
|
|---|
| 859 | %
|
|---|
| 860 | % BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
|
|---|
| 861 | % AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
|
|---|
| 862 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
|
|---|
| 863 | sulfur: "aug-cc-pCVTZ": [
|
|---|
| 864 | (type: [am = s am = s am = s]
|
|---|
| 865 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 866 | 374100.00000 0.54214000000E-04 -0.14983700000E-04 0.43506600000E-05
|
|---|
| 867 | 56050.000000 0.42085500000E-03 -0.11619800000E-03 0.33714000000E-04
|
|---|
| 868 | 12760.000000 0.22069800000E-02 -0.61158300000E-03 0.17767400000E-03
|
|---|
| 869 | 3615.0000000 0.91925800000E-02 -0.25537000000E-02 0.74111600000E-03
|
|---|
| 870 | 1183.0000000 0.32112300000E-01 -0.90870800000E-02 0.26459100000E-02
|
|---|
| 871 | 428.80000000 0.94668300000E-01 -0.27704500000E-01 0.80748700000E-02
|
|---|
| 872 | 167.80000000 0.22363000000 -0.72002000000E-01 0.21227600000E-01
|
|---|
| 873 | 69.470000000 0.37439300000 -0.14643900000 0.43832300000E-01
|
|---|
| 874 | 29.840000000 0.32910800000 -0.19515000000 0.61271600000E-01
|
|---|
| 875 | 12.720000000 0.84703800000E-01 0.81919300000E-02 -0.36151000000E-02
|
|---|
| 876 | 5.2440000000 0.44085100000E-03 0.51660100000 -0.20451000000
|
|---|
| 877 | 2.2190000000 0.16482700000E-02 0.54217800000 -0.38187100000
|
|---|
| 878 | 0.34900000000 0.30130600000E-03 -0.91807200000E-02 0.71414700000
|
|---|
| 879 | })
|
|---|
| 880 | (type: [am = s]
|
|---|
| 881 | {exp coef:0} = {
|
|---|
| 882 | 0.77670000000 1.0000000000
|
|---|
| 883 | })
|
|---|
| 884 | (type: [am = s]
|
|---|
| 885 | {exp coef:0} = {
|
|---|
| 886 | 0.13220000000 1.0000000000
|
|---|
| 887 | })
|
|---|
| 888 | (type: [am = s]
|
|---|
| 889 | {exp coef:0} = {
|
|---|
| 890 | 12.928000000 1.0000000000
|
|---|
| 891 | })
|
|---|
| 892 | (type: [am = s]
|
|---|
| 893 | {exp coef:0} = {
|
|---|
| 894 | 2.4130000000 1.0000000000
|
|---|
| 895 | })
|
|---|
| 896 | (type: [am = s]
|
|---|
| 897 | {exp coef:0} = {
|
|---|
| 898 | 0.49700000000E-01 1.0000000000
|
|---|
| 899 | })
|
|---|
| 900 | (type: [am = p am = p]
|
|---|
| 901 | {exp coef:0 coef:1} = {
|
|---|
| 902 | 574.40000000 0.24226400000E-02 -0.62010200000E-03
|
|---|
| 903 | 135.80000000 0.19279600000E-01 -0.49388200000E-02
|
|---|
| 904 | 43.190000000 0.88540100000E-01 -0.23264700000E-01
|
|---|
| 905 | 15.870000000 0.25465400000 -0.68519500000E-01
|
|---|
| 906 | 6.2080000000 0.43398400000 -0.12389600000
|
|---|
| 907 | 2.4830000000 0.35495300000 -0.96949900000E-01
|
|---|
| 908 | 0.32290000000 -0.50297700000E-02 0.56939400000
|
|---|
| 909 | })
|
|---|
| 910 | (type: [am = p]
|
|---|
| 911 | {exp coef:0} = {
|
|---|
| 912 | 0.86880000000 1.0000000000
|
|---|
| 913 | })
|
|---|
| 914 | (type: [am = p]
|
|---|
| 915 | {exp coef:0} = {
|
|---|
| 916 | 0.10980000000 1.0000000000
|
|---|
| 917 | })
|
|---|
| 918 | (type: [am = p]
|
|---|
| 919 | {exp coef:0} = {
|
|---|
| 920 | 8.1140000000 1.0000000000
|
|---|
| 921 | })
|
|---|
| 922 | (type: [am = p]
|
|---|
| 923 | {exp coef:0} = {
|
|---|
| 924 | 3.1060000000 1.0000000000
|
|---|
| 925 | })
|
|---|
| 926 | (type: [am = p]
|
|---|
| 927 | {exp coef:0} = {
|
|---|
| 928 | 0.35100000000E-01 1.0000000000
|
|---|
| 929 | })
|
|---|
| 930 | (type: [(am = d puream = 1)]
|
|---|
| 931 | {exp coef:0} = {
|
|---|
| 932 | 0.26900000000 1.0000000000
|
|---|
| 933 | })
|
|---|
| 934 | (type: [(am = d puream = 1)]
|
|---|
| 935 | {exp coef:0} = {
|
|---|
| 936 | 0.81900000000 1.0000000000
|
|---|
| 937 | })
|
|---|
| 938 | (type: [(am = d puream = 1)]
|
|---|
| 939 | {exp coef:0} = {
|
|---|
| 940 | 15.254000000 1.0000000000
|
|---|
| 941 | })
|
|---|
| 942 | (type: [(am = d puream = 1)]
|
|---|
| 943 | {exp coef:0} = {
|
|---|
| 944 | 4.8450000000 1.0000000000
|
|---|
| 945 | })
|
|---|
| 946 | (type: [(am = d puream = 1)]
|
|---|
| 947 | {exp coef:0} = {
|
|---|
| 948 | 0.10100000000 1.0000000000
|
|---|
| 949 | })
|
|---|
| 950 | (type: [(am = f puream = 1)]
|
|---|
| 951 | {exp coef:0} = {
|
|---|
| 952 | 0.55700000000 1.0000000000
|
|---|
| 953 | })
|
|---|
| 954 | (type: [(am = f puream = 1)]
|
|---|
| 955 | {exp coef:0} = {
|
|---|
| 956 | 10.052000000 1.0000000000
|
|---|
| 957 | })
|
|---|
| 958 | (type: [(am = f puream = 1)]
|
|---|
| 959 | {exp coef:0} = {
|
|---|
| 960 | 0.21800000000 1.0000000000
|
|---|
| 961 | })
|
|---|
| 962 | ]
|
|---|
| 963 | %
|
|---|
| 964 | % BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
|
|---|
| 965 | % AUGMENTING FUNCTIONS: Tight (s,p,d,f)
|
|---|
| 966 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
|
|---|
| 967 | chlorine: "aug-cc-pCVTZ": [
|
|---|
| 968 | (type: [am = s am = s am = s]
|
|---|
| 969 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 970 | 456100.00000 0.49297000000E-04 -0.13830400000E-04 0.41854600000E-05
|
|---|
| 971 | 68330.000000 0.38302900000E-03 -0.10727900000E-03 0.32439500000E-04
|
|---|
| 972 | 15550.000000 0.20085400000E-02 -0.56508300000E-03 0.17110500000E-03
|
|---|
| 973 | 4405.0000000 0.83855800000E-02 -0.23613500000E-02 0.71417600000E-03
|
|---|
| 974 | 1439.0000000 0.29470300000E-01 -0.84588600000E-02 0.25670500000E-02
|
|---|
| 975 | 520.40000000 0.87832500000E-01 -0.25963800000E-01 0.78855200000E-02
|
|---|
| 976 | 203.10000000 0.21147300000 -0.68636200000E-01 0.21086700000E-01
|
|---|
| 977 | 83.960000000 0.36536400000 -0.14187400000 0.44226400000E-01
|
|---|
| 978 | 36.200000000 0.34088400000 -0.19931900000 0.65167000000E-01
|
|---|
| 979 | 15.830000000 0.10213300000 -0.19566200000E-01 0.60301200000E-02
|
|---|
| 980 | 6.3340000000 0.31167500000E-02 0.49974100000 -0.20649500000
|
|---|
| 981 | 2.6940000000 0.10575100000E-02 0.56373600000 -0.40587100000
|
|---|
| 982 | 0.43130000000 0.15613600000E-03 -0.83509100000E-02 0.72566100000
|
|---|
| 983 | })
|
|---|
| 984 | (type: [am = s]
|
|---|
| 985 | {exp coef:0} = {
|
|---|
| 986 | 0.97680000000 1.0000000000
|
|---|
| 987 | })
|
|---|
| 988 | (type: [am = s]
|
|---|
| 989 | {exp coef:0} = {
|
|---|
| 990 | 0.16250000000 1.0000000000
|
|---|
| 991 | })
|
|---|
| 992 | (type: [am = s]
|
|---|
| 993 | {exp coef:0} = {
|
|---|
| 994 | 15.064000000 1.0000000000
|
|---|
| 995 | })
|
|---|
| 996 | (type: [am = s]
|
|---|
| 997 | {exp coef:0} = {
|
|---|
| 998 | 2.8740000000 1.0000000000
|
|---|
| 999 | })
|
|---|
| 1000 | (type: [am = s]
|
|---|
| 1001 | {exp coef:0} = {
|
|---|
| 1002 | 0.59100000000E-01 1.0000000000
|
|---|
| 1003 | })
|
|---|
| 1004 | (type: [am = p am = p]
|
|---|
| 1005 | {exp coef:0 coef:1} = {
|
|---|
| 1006 | 663.30000000 0.24044800000E-02 -0.65214500000E-03
|
|---|
| 1007 | 156.80000000 0.19214800000E-01 -0.51944500000E-02
|
|---|
| 1008 | 49.980000000 0.88509700000E-01 -0.24693800000E-01
|
|---|
| 1009 | 18.420000000 0.25602000000 -0.72816700000E-01
|
|---|
| 1010 | 7.2400000000 0.43692700000 -0.13403000000
|
|---|
| 1011 | 2.9220000000 0.35033400000 -0.94774200000E-01
|
|---|
| 1012 | 0.38180000000 -0.45842300000E-02 0.56466700000
|
|---|
| 1013 | })
|
|---|
| 1014 | (type: [am = p]
|
|---|
| 1015 | {exp coef:0} = {
|
|---|
| 1016 | 1.0220000000 1.0000000000
|
|---|
| 1017 | })
|
|---|
| 1018 | (type: [am = p]
|
|---|
| 1019 | {exp coef:0} = {
|
|---|
| 1020 | 0.13010000000 1.0000000000
|
|---|
| 1021 | })
|
|---|
| 1022 | (type: [am = p]
|
|---|
| 1023 | {exp coef:0} = {
|
|---|
| 1024 | 9.4800000000 1.0000000000
|
|---|
| 1025 | })
|
|---|
| 1026 | (type: [am = p]
|
|---|
| 1027 | {exp coef:0} = {
|
|---|
| 1028 | 3.6680000000 1.0000000000
|
|---|
| 1029 | })
|
|---|
| 1030 | (type: [am = p]
|
|---|
| 1031 | {exp coef:0} = {
|
|---|
| 1032 | 0.41900000000E-01 1.0000000000
|
|---|
| 1033 | })
|
|---|
| 1034 | (type: [(am = d puream = 1)]
|
|---|
| 1035 | {exp coef:0} = {
|
|---|
| 1036 | 1.0460000000 1.0000000000
|
|---|
| 1037 | })
|
|---|
| 1038 | (type: [(am = d puream = 1)]
|
|---|
| 1039 | {exp coef:0} = {
|
|---|
| 1040 | 0.34400000000 1.0000000000
|
|---|
| 1041 | })
|
|---|
| 1042 | (type: [(am = d puream = 1)]
|
|---|
| 1043 | {exp coef:0} = {
|
|---|
| 1044 | 17.957000000 1.0000000000
|
|---|
| 1045 | })
|
|---|
| 1046 | (type: [(am = d puream = 1)]
|
|---|
| 1047 | {exp coef:0} = {
|
|---|
| 1048 | 5.7600000000 1.0000000000
|
|---|
| 1049 | })
|
|---|
| 1050 | (type: [(am = d puream = 1)]
|
|---|
| 1051 | {exp coef:0} = {
|
|---|
| 1052 | 0.13500000000 1.0000000000
|
|---|
| 1053 | })
|
|---|
| 1054 | (type: [(am = f puream = 1)]
|
|---|
| 1055 | {exp coef:0} = {
|
|---|
| 1056 | 0.70600000000 1.0000000000
|
|---|
| 1057 | })
|
|---|
| 1058 | (type: [(am = f puream = 1)]
|
|---|
| 1059 | {exp coef:0} = {
|
|---|
| 1060 | 11.779000000 1.0000000000
|
|---|
| 1061 | })
|
|---|
| 1062 | (type: [(am = f puream = 1)]
|
|---|
| 1063 | {exp coef:0} = {
|
|---|
| 1064 | 0.31200000000 1.0000000000
|
|---|
| 1065 | })
|
|---|
| 1066 | ]
|
|---|
| 1067 | %
|
|---|
| 1068 | % BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
|
|---|
| 1069 | % AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f)
|
|---|
| 1070 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
|
|---|
| 1071 | argon: "aug-cc-pCVTZ": [
|
|---|
| 1072 | (type: [am = s am = s am = s]
|
|---|
| 1073 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 1074 | 545000.00000 0.45582800000E-04 -0.12955100000E-04 0.40499000000E-05
|
|---|
| 1075 | 81640.000000 0.35410800000E-03 -0.10042800000E-03 0.31369100000E-04
|
|---|
| 1076 | 18580.000000 0.18579700000E-02 -0.52958300000E-03 0.16564600000E-03
|
|---|
| 1077 | 5261.0000000 0.77685100000E-02 -0.22139600000E-02 0.69166200000E-03
|
|---|
| 1078 | 1717.0000000 0.27423200000E-01 -0.79684500000E-02 0.24979000000E-02
|
|---|
| 1079 | 619.90000000 0.82383600000E-01 -0.24580300000E-01 0.77107400000E-02
|
|---|
| 1080 | 241.60000000 0.20123000000 -0.65779800000E-01 0.20871400000E-01
|
|---|
| 1081 | 99.790000000 0.35678100000 -0.13794200000 0.44396500000E-01
|
|---|
| 1082 | 43.150000000 0.34956300000 -0.20163000000 0.68022400000E-01
|
|---|
| 1083 | 19.140000000 0.11826600000 -0.41283400000E-01 0.14135000000E-01
|
|---|
| 1084 | 7.4880000000 0.56019000000E-02 0.48468000000 -0.20748900000
|
|---|
| 1085 | 3.2050000000 0.48347300000E-03 0.57922400000 -0.42504500000
|
|---|
| 1086 | 0.52040000000 0.29202500000E-04 -0.72755300000E-02 0.73362700000
|
|---|
| 1087 | })
|
|---|
| 1088 | (type: [am = s]
|
|---|
| 1089 | {exp coef:0} = {
|
|---|
| 1090 | 1.1960000000 1.0000000000
|
|---|
| 1091 | })
|
|---|
| 1092 | (type: [am = s]
|
|---|
| 1093 | {exp coef:0} = {
|
|---|
| 1094 | 0.19540000000 1.0000000000
|
|---|
| 1095 | })
|
|---|
| 1096 | (type: [am = s]
|
|---|
| 1097 | {exp coef:0} = {
|
|---|
| 1098 | 17.362000000 1.0000000000
|
|---|
| 1099 | })
|
|---|
| 1100 | (type: [am = s]
|
|---|
| 1101 | {exp coef:0} = {
|
|---|
| 1102 | 3.3780000000 1.0000000000
|
|---|
| 1103 | })
|
|---|
| 1104 | (type: [am = s]
|
|---|
| 1105 | {exp coef:0} = {
|
|---|
| 1106 | 0.68500000000E-01 1.0000000000
|
|---|
| 1107 | })
|
|---|
| 1108 | (type: [am = p am = p]
|
|---|
| 1109 | {exp coef:0 coef:1} = {
|
|---|
| 1110 | 761.80000000 0.23697600000E-02 -0.66721100000E-03
|
|---|
| 1111 | 180.20000000 0.19019900000E-01 -0.53271700000E-02
|
|---|
| 1112 | 57.500000000 0.88080700000E-01 -0.25549400000E-01
|
|---|
| 1113 | 21.240000000 0.25637700000 -0.75719700000E-01
|
|---|
| 1114 | 8.3880000000 0.43871100000 -0.14113300000
|
|---|
| 1115 | 3.4160000000 0.34756900000 -0.93276800000E-01
|
|---|
| 1116 | 0.45230000000 -0.52388200000E-02 0.56245000000
|
|---|
| 1117 | })
|
|---|
| 1118 | (type: [am = p]
|
|---|
| 1119 | {exp coef:0} = {
|
|---|
| 1120 | 1.2060000000 1.0000000000
|
|---|
| 1121 | })
|
|---|
| 1122 | (type: [am = p]
|
|---|
| 1123 | {exp coef:0} = {
|
|---|
| 1124 | 0.15450000000 1.0000000000
|
|---|
| 1125 | })
|
|---|
| 1126 | (type: [am = p]
|
|---|
| 1127 | {exp coef:0} = {
|
|---|
| 1128 | 11.019000000 1.0000000000
|
|---|
| 1129 | })
|
|---|
| 1130 | (type: [am = p]
|
|---|
| 1131 | {exp coef:0} = {
|
|---|
| 1132 | 4.3070000000 1.0000000000
|
|---|
| 1133 | })
|
|---|
| 1134 | (type: [am = p]
|
|---|
| 1135 | {exp coef:0} = {
|
|---|
| 1136 | 0.48700000000E-01 1.0000000000
|
|---|
| 1137 | })
|
|---|
| 1138 | (type: [(am = d puream = 1)]
|
|---|
| 1139 | {exp coef:0} = {
|
|---|
| 1140 | 0.41000000000 1.0000000000
|
|---|
| 1141 | })
|
|---|
| 1142 | (type: [(am = d puream = 1)]
|
|---|
| 1143 | {exp coef:0} = {
|
|---|
| 1144 | 1.2540000000 1.0000000000
|
|---|
| 1145 | })
|
|---|
| 1146 | (type: [(am = d puream = 1)]
|
|---|
| 1147 | {exp coef:0} = {
|
|---|
| 1148 | 20.706000000 1.0000000000
|
|---|
| 1149 | })
|
|---|
| 1150 | (type: [(am = d puream = 1)]
|
|---|
| 1151 | {exp coef:0} = {
|
|---|
| 1152 | 6.6810000000 1.0000000000
|
|---|
| 1153 | })
|
|---|
| 1154 | (type: [(am = d puream = 1)]
|
|---|
| 1155 | {exp coef:0} = {
|
|---|
| 1156 | 0.16900000000 1.0000000000
|
|---|
| 1157 | })
|
|---|
| 1158 | (type: [(am = f puream = 1)]
|
|---|
| 1159 | {exp coef:0} = {
|
|---|
| 1160 | 0.89000000000 1.0000000000
|
|---|
| 1161 | })
|
|---|
| 1162 | (type: [(am = f puream = 1)]
|
|---|
| 1163 | {exp coef:0} = {
|
|---|
| 1164 | 13.674000000 1.0000000000
|
|---|
| 1165 | })
|
|---|
| 1166 | (type: [(am = f puream = 1)]
|
|---|
| 1167 | {exp coef:0} = {
|
|---|
| 1168 | 0.40600000000 1.0000000000
|
|---|
| 1169 | })
|
|---|
| 1170 | ]
|
|---|
| 1171 | )
|
|---|
