Candidate_v1.7.0
        stable
      
      
      
| Rev | Line |  | 
|---|
| [0b990d] | 1 | basis: ( | 
|---|
|  | 2 | hydrogen: "pc-0-aug": [ | 
|---|
|  | 3 | (type: [am=s] | 
|---|
|  | 4 | {exp coef:0} = { | 
|---|
|  | 5 | 0.43448e+01 0.79299e-01 | 
|---|
|  | 6 | 0.66049e+00 0.42422e+00 | 
|---|
|  | 7 | }) | 
|---|
|  | 8 | (type: [am=s] | 
|---|
|  | 9 | {exp coef:0} = { | 
|---|
|  | 10 | 0.13669e+00 0.10000e+01 | 
|---|
|  | 11 | }) | 
|---|
|  | 12 | (type: [am=s] | 
|---|
|  | 13 | {exp coef:0} = { | 
|---|
|  | 14 | 0.27174e-01 0.10000e+01 | 
|---|
|  | 15 | }) | 
|---|
|  | 16 | ] | 
|---|
|  | 17 | carbon: "pc-0-aug": [ | 
|---|
|  | 18 | (type: [am=s] | 
|---|
|  | 19 | {exp coef:0} = { | 
|---|
|  | 20 | 0.44651e+03 0.19777e-01 | 
|---|
|  | 21 | 0.67462e+02 0.14304e+00 | 
|---|
|  | 22 | 0.15067e+02 0.20390e+00 | 
|---|
|  | 23 | }) | 
|---|
|  | 24 | (type: [am=s] | 
|---|
|  | 25 | {exp coef:0} = { | 
|---|
|  | 26 | 0.67462e+02 -0.80909e-02 | 
|---|
|  | 27 | 0.15067e+02 0.27790e+00 | 
|---|
|  | 28 | 0.39388e+01 0.58957e+00 | 
|---|
|  | 29 | }) | 
|---|
|  | 30 | (type: [am=s] | 
|---|
|  | 31 | {exp coef:0} = { | 
|---|
|  | 32 | 0.29991e+00 0.10000e+01 | 
|---|
|  | 33 | }) | 
|---|
|  | 34 | (type: [am=p] | 
|---|
|  | 35 | {exp coef:0} = { | 
|---|
|  | 36 | 0.43677e+01 0.11350e+00 | 
|---|
|  | 37 | 0.86982e+00 0.47074e+00 | 
|---|
|  | 38 | }) | 
|---|
|  | 39 | (type: [am=p] | 
|---|
|  | 40 | {exp coef:0} = { | 
|---|
|  | 41 | 0.18893e+00 0.10000e+01 | 
|---|
|  | 42 | }) | 
|---|
|  | 43 | (type: [am=s] | 
|---|
|  | 44 | {exp coef:0} = { | 
|---|
|  | 45 | 0.69748e-01 0.10000e+01 | 
|---|
|  | 46 | }) | 
|---|
|  | 47 | (type: [am=p] | 
|---|
|  | 48 | {exp coef:0} = { | 
|---|
|  | 49 | 0.39361e-01 0.10000e+01 | 
|---|
|  | 50 | }) | 
|---|
|  | 51 | ] | 
|---|
|  | 52 | nitrogen: "pc-0-aug": [ | 
|---|
|  | 53 | (type: [am=s] | 
|---|
|  | 54 | {exp coef:0} = { | 
|---|
|  | 55 | 0.61585e+03 0.19588e-01 | 
|---|
|  | 56 | 0.93044e+02 0.14694e+00 | 
|---|
|  | 57 | 0.20848e+02 0.15565e+00 | 
|---|
|  | 58 | }) | 
|---|
|  | 59 | (type: [am=s] | 
|---|
|  | 60 | {exp coef:0} = { | 
|---|
|  | 61 | 0.93044e+02 -0.12052e-01 | 
|---|
|  | 62 | 0.20848e+02 0.30201e+00 | 
|---|
|  | 63 | 0.54959e+01 0.54102e+00 | 
|---|
|  | 64 | }) | 
|---|
|  | 65 | (type: [am=s] | 
|---|
|  | 66 | {exp coef:0} = { | 
|---|
|  | 67 | 0.42624e+00 0.10000e+01 | 
|---|
|  | 68 | }) | 
|---|
|  | 69 | (type: [am=p] | 
|---|
|  | 70 | {exp coef:0} = { | 
|---|
|  | 71 | 0.62680e+01 0.12135e+00 | 
|---|
|  | 72 | 0.12690e+01 0.48013e+00 | 
|---|
|  | 73 | }) | 
|---|
|  | 74 | (type: [am=p] | 
|---|
|  | 75 | {exp coef:0} = { | 
|---|
|  | 76 | 0.27390e+00 0.10000e+01 | 
|---|
|  | 77 | }) | 
|---|
|  | 78 | (type: [am=s] | 
|---|
|  | 79 | {exp coef:0} = { | 
|---|
|  | 80 | 0.97986e-01 0.10000e+01 | 
|---|
|  | 81 | }) | 
|---|
|  | 82 | (type: [am=p] | 
|---|
|  | 83 | {exp coef:0} = { | 
|---|
|  | 84 | 0.56709e-01 0.10000e+01 | 
|---|
|  | 85 | }) | 
|---|
|  | 86 | ] | 
|---|
|  | 87 | oxygen: "pc-0-aug": [ | 
|---|
|  | 88 | (type: [am=s] | 
|---|
|  | 89 | {exp coef:0} = { | 
|---|
|  | 90 | 0.81212e+03 0.19448e-01 | 
|---|
|  | 91 | 0.12269e+03 0.14795e+00 | 
|---|
|  | 92 | 0.27561e+02 0.13420e+00 | 
|---|
|  | 93 | }) | 
|---|
|  | 94 | (type: [am=s] | 
|---|
|  | 95 | {exp coef:0} = { | 
|---|
|  | 96 | 0.12269e+03 -0.13358e-01 | 
|---|
|  | 97 | 0.27561e+02 0.31565e+00 | 
|---|
|  | 98 | 0.73173e+01 0.52789e+00 | 
|---|
|  | 99 | }) | 
|---|
|  | 100 | (type: [am=s] | 
|---|
|  | 101 | {exp coef:0} = { | 
|---|
|  | 102 | 0.57924e+00 0.10000e+01 | 
|---|
|  | 103 | }) | 
|---|
|  | 104 | (type: [am=p] | 
|---|
|  | 105 | {exp coef:0} = { | 
|---|
|  | 106 | 0.82178e+01 0.12882e+00 | 
|---|
|  | 107 | 0.16754e+01 0.48612e+00 | 
|---|
|  | 108 | }) | 
|---|
|  | 109 | (type: [am=p] | 
|---|
|  | 110 | {exp coef:0} = { | 
|---|
|  | 111 | 0.35067e+00 0.10000e+01 | 
|---|
|  | 112 | }) | 
|---|
|  | 113 | (type: [am=s] | 
|---|
|  | 114 | {exp coef:0} = { | 
|---|
|  | 115 | 0.13165e+00 0.10000e+01 | 
|---|
|  | 116 | }) | 
|---|
|  | 117 | (type: [am=p] | 
|---|
|  | 118 | {exp coef:0} = { | 
|---|
|  | 119 | 0.70416e-01 0.10000e+01 | 
|---|
|  | 120 | }) | 
|---|
|  | 121 | ] | 
|---|
|  | 122 | fluorine: "pc-0-aug": [ | 
|---|
|  | 123 | (type: [am=s] | 
|---|
|  | 124 | {exp coef:0} = { | 
|---|
|  | 125 | 0.10351e+04 0.19350e-01 | 
|---|
|  | 126 | 0.15638e+03 0.14900e+00 | 
|---|
|  | 127 | 0.35196e+02 0.11613e+00 | 
|---|
|  | 128 | }) | 
|---|
|  | 129 | (type: [am=s] | 
|---|
|  | 130 | {exp coef:0} = { | 
|---|
|  | 131 | 0.15638e+03 -0.14455e-01 | 
|---|
|  | 132 | 0.35196e+02 0.32585e+00 | 
|---|
|  | 133 | 0.93921e+01 0.51561e+00 | 
|---|
|  | 134 | }) | 
|---|
|  | 135 | (type: [am=s] | 
|---|
|  | 136 | {exp coef:0} = { | 
|---|
|  | 137 | 0.75342e+00 0.10000e+01 | 
|---|
|  | 138 | }) | 
|---|
|  | 139 | (type: [am=p] | 
|---|
|  | 140 | {exp coef:0} = { | 
|---|
|  | 141 | 0.10599e+02 0.13258e+00 | 
|---|
|  | 142 | 0.21733e+01 0.48902e+00 | 
|---|
|  | 143 | }) | 
|---|
|  | 144 | (type: [am=p] | 
|---|
|  | 145 | {exp coef:0} = { | 
|---|
|  | 146 | 0.44871e+00 0.10000e+01 | 
|---|
|  | 147 | }) | 
|---|
|  | 148 | (type: [am=s] | 
|---|
|  | 149 | {exp coef:0} = { | 
|---|
|  | 150 | 0.16931e+00 0.10000e+01 | 
|---|
|  | 151 | }) | 
|---|
|  | 152 | (type: [am=p] | 
|---|
|  | 153 | {exp coef:0} = { | 
|---|
|  | 154 | 0.89029e-01 0.10000e+01 | 
|---|
|  | 155 | }) | 
|---|
|  | 156 | ] | 
|---|
|  | 157 | silicon: "pc-0-aug": [ | 
|---|
|  | 158 | (type: [am=s] | 
|---|
|  | 159 | {exp coef:0} = { | 
|---|
|  | 160 | 0.77430e+04 0.48825e-02 | 
|---|
|  | 161 | 0.11647e+04 0.36741e-01 | 
|---|
|  | 162 | 0.26482e+03 0.16695e+00 | 
|---|
|  | 163 | 0.73968e+02 0.45657e+00 | 
|---|
|  | 164 | 0.22912e+02 0.49043e+00 | 
|---|
|  | 165 | }) | 
|---|
|  | 166 | (type: [am=s] | 
|---|
|  | 167 | {exp coef:0} = { | 
|---|
|  | 168 | 0.11647e+04 -0.29111e-03 | 
|---|
|  | 169 | 0.26482e+03 -0.14122e-02 | 
|---|
|  | 170 | 0.73968e+02 -0.26046e-01 | 
|---|
|  | 171 | 0.22912e+02 -0.50933e-01 | 
|---|
|  | 172 | 0.43741e+01 0.10810e+00 | 
|---|
|  | 173 | }) | 
|---|
|  | 174 | (type: [am=s] | 
|---|
|  | 175 | {exp coef:0} = { | 
|---|
|  | 176 | 0.26482e+03 0.44437e-03 | 
|---|
|  | 177 | 0.73968e+02 0.38067e-02 | 
|---|
|  | 178 | 0.22912e+02 0.17078e-01 | 
|---|
|  | 179 | 0.43741e+01 -0.10569e+00 | 
|---|
|  | 180 | 0.15391e+01 -0.20429e+00 | 
|---|
|  | 181 | }) | 
|---|
|  | 182 | (type: [am=s] | 
|---|
|  | 183 | {exp coef:0} = { | 
|---|
|  | 184 | 0.16775e+00 0.10000e+01 | 
|---|
|  | 185 | }) | 
|---|
|  | 186 | (type: [am=p] | 
|---|
|  | 187 | {exp coef:0} = { | 
|---|
|  | 188 | 0.96080e+02 0.28035e-01 | 
|---|
|  | 189 | 0.22150e+02 0.16819e+00 | 
|---|
|  | 190 | 0.65630e+01 0.45197e+00 | 
|---|
|  | 191 | 0.20250e+01 0.50132e+00 | 
|---|
|  | 192 | }) | 
|---|
|  | 193 | (type: [am=p] | 
|---|
|  | 194 | {exp coef:0} = { | 
|---|
|  | 195 | 0.22150e+02 -0.72797e-03 | 
|---|
|  | 196 | 0.65630e+01 -0.86644e-02 | 
|---|
|  | 197 | 0.20250e+01 -0.35344e-02 | 
|---|
|  | 198 | 0.47780e+00 0.31085e+00 | 
|---|
|  | 199 | }) | 
|---|
|  | 200 | (type: [am=p] | 
|---|
|  | 201 | {exp coef:0} = { | 
|---|
|  | 202 | 0.12824e+00 0.10000e+01 | 
|---|
|  | 203 | }) | 
|---|
|  | 204 | (type: [am=s] | 
|---|
|  | 205 | {exp coef:0} = { | 
|---|
|  | 206 | 0.42730e-01 0.10000e+01 | 
|---|
|  | 207 | }) | 
|---|
|  | 208 | (type: [am=p] | 
|---|
|  | 209 | {exp coef:0} = { | 
|---|
|  | 210 | 0.32666e-01 0.10000e+01 | 
|---|
|  | 211 | }) | 
|---|
|  | 212 | ] | 
|---|
|  | 213 | phosphorus: "pc-0-aug": [ | 
|---|
|  | 214 | (type: [am=s] | 
|---|
|  | 215 | {exp coef:0} = { | 
|---|
|  | 216 | 0.89908e+04 0.48206e-02 | 
|---|
|  | 217 | 0.13524e+04 0.36392e-01 | 
|---|
|  | 218 | 0.30750e+03 0.16563e+00 | 
|---|
|  | 219 | 0.85941e+02 0.46217e+00 | 
|---|
|  | 220 | 0.26671e+02 0.50582e+00 | 
|---|
|  | 221 | }) | 
|---|
|  | 222 | (type: [am=s] | 
|---|
|  | 223 | {exp coef:0} = { | 
|---|
|  | 224 | 0.13524e+04 -0.28900e-03 | 
|---|
|  | 225 | 0.30750e+03 -0.12638e-02 | 
|---|
|  | 226 | 0.85941e+02 -0.24790e-01 | 
|---|
|  | 227 | 0.26671e+02 -0.46165e-01 | 
|---|
|  | 228 | 0.51881e+01 0.70180e-01 | 
|---|
|  | 229 | }) | 
|---|
|  | 230 | (type: [am=s] | 
|---|
|  | 231 | {exp coef:0} = { | 
|---|
|  | 232 | 0.30750e+03 0.54512e-03 | 
|---|
|  | 233 | 0.85941e+02 0.46838e-02 | 
|---|
|  | 234 | 0.26671e+02 0.21160e-01 | 
|---|
|  | 235 | 0.51881e+01 -0.12534e+00 | 
|---|
|  | 236 | 0.18778e+01 -0.22427e+00 | 
|---|
|  | 237 | }) | 
|---|
|  | 238 | (type: [am=s] | 
|---|
|  | 239 | {exp coef:0} = { | 
|---|
|  | 240 | 0.22010e+00 0.10000e+01 | 
|---|
|  | 241 | }) | 
|---|
|  | 242 | (type: [am=p] | 
|---|
|  | 243 | {exp coef:0} = { | 
|---|
|  | 244 | 0.11164e+03 0.28663e-01 | 
|---|
|  | 245 | 0.25784e+02 0.17265e+00 | 
|---|
|  | 246 | 0.76725e+01 0.46181e+00 | 
|---|
|  | 247 | 0.23996e+01 0.49174e+00 | 
|---|
|  | 248 | }) | 
|---|
|  | 249 | (type: [am=p] | 
|---|
|  | 250 | {exp coef:0} = { | 
|---|
|  | 251 | 0.25784e+02 -0.68545e-03 | 
|---|
|  | 252 | 0.76725e+01 -0.11296e-01 | 
|---|
|  | 253 | 0.23996e+01 0.32962e-02 | 
|---|
|  | 254 | 0.54943e+00 0.41613e+00 | 
|---|
|  | 255 | }) | 
|---|
|  | 256 | (type: [am=p] | 
|---|
|  | 257 | {exp coef:0} = { | 
|---|
|  | 258 | 0.14748e+00 0.10000e+01 | 
|---|
|  | 259 | }) | 
|---|
|  | 260 | (type: [am=s] | 
|---|
|  | 261 | {exp coef:0} = { | 
|---|
|  | 262 | 0.56069e-01 0.10000e+01 | 
|---|
|  | 263 | }) | 
|---|
|  | 264 | (type: [am=p] | 
|---|
|  | 265 | {exp coef:0} = { | 
|---|
|  | 266 | 0.37569e-01 0.10000e+01 | 
|---|
|  | 267 | }) | 
|---|
|  | 268 | ] | 
|---|
|  | 269 | sulfur: "pc-0-aug": [ | 
|---|
|  | 270 | (type: [am=s] | 
|---|
|  | 271 | {exp coef:0} = { | 
|---|
|  | 272 | 0.10330e+05 0.47685e-02 | 
|---|
|  | 273 | 0.15537e+04 0.36209e-01 | 
|---|
|  | 274 | 0.35330e+03 0.16491e+00 | 
|---|
|  | 275 | 0.98805e+02 0.47548e+00 | 
|---|
|  | 276 | 0.30716e+02 0.53319e+00 | 
|---|
|  | 277 | }) | 
|---|
|  | 278 | (type: [am=s] | 
|---|
|  | 279 | {exp coef:0} = { | 
|---|
|  | 280 | 0.15537e+04 -0.28903e-03 | 
|---|
|  | 281 | 0.35330e+03 -0.11575e-02 | 
|---|
|  | 282 | 0.98805e+02 -0.23993e-01 | 
|---|
|  | 283 | 0.30716e+02 -0.42830e-01 | 
|---|
|  | 284 | 0.60633e+01 0.42063e-01 | 
|---|
|  | 285 | }) | 
|---|
|  | 286 | (type: [am=s] | 
|---|
|  | 287 | {exp coef:0} = { | 
|---|
|  | 288 | 0.35330e+03 0.62501e-03 | 
|---|
|  | 289 | 0.98805e+02 0.53881e-02 | 
|---|
|  | 290 | 0.30716e+02 0.24521e-01 | 
|---|
|  | 291 | 0.60633e+01 -0.14132e+00 | 
|---|
|  | 292 | 0.22475e+01 -0.23948e+00 | 
|---|
|  | 293 | }) | 
|---|
|  | 294 | (type: [am=s] | 
|---|
|  | 295 | {exp coef:0} = { | 
|---|
|  | 296 | 0.27853e+00 0.10000e+01 | 
|---|
|  | 297 | }) | 
|---|
|  | 298 | (type: [am=p] | 
|---|
|  | 299 | {exp coef:0} = { | 
|---|
|  | 300 | 0.12976e+03 0.28706e-01 | 
|---|
|  | 301 | 0.30025e+02 0.17420e+00 | 
|---|
|  | 302 | 0.89733e+01 0.46709e+00 | 
|---|
|  | 303 | 0.28440e+01 0.48571e+00 | 
|---|
|  | 304 | }) | 
|---|
|  | 305 | (type: [am=p] | 
|---|
|  | 306 | {exp coef:0} = { | 
|---|
|  | 307 | 0.30025e+02 -0.11785e-03 | 
|---|
|  | 308 | 0.89733e+01 -0.14483e-01 | 
|---|
|  | 309 | 0.28440e+01 0.15939e-01 | 
|---|
|  | 310 | 0.63361e+00 0.48257e+00 | 
|---|
|  | 311 | }) | 
|---|
|  | 312 | (type: [am=p] | 
|---|
|  | 313 | {exp coef:0} = { | 
|---|
|  | 314 | 0.16955e+00 0.10000e+01 | 
|---|
|  | 315 | }) | 
|---|
|  | 316 | (type: [am=s] | 
|---|
|  | 317 | {exp coef:0} = { | 
|---|
|  | 318 | 0.70749e-01 0.10000e+01 | 
|---|
|  | 319 | }) | 
|---|
|  | 320 | (type: [am=p] | 
|---|
|  | 321 | {exp coef:0} = { | 
|---|
|  | 322 | 0.43067e-01 0.10000e+01 | 
|---|
|  | 323 | }) | 
|---|
|  | 324 | ] | 
|---|
|  | 325 | chlorine: "pc-0-aug": [ | 
|---|
|  | 326 | (type: [am=s] | 
|---|
|  | 327 | {exp coef:0} = { | 
|---|
|  | 328 | 0.11759e+05 0.47248e-02 | 
|---|
|  | 329 | 0.17686e+04 0.36546e-01 | 
|---|
|  | 330 | 0.40219e+03 0.16597e+00 | 
|---|
|  | 331 | 0.11254e+03 0.52530e+00 | 
|---|
|  | 332 | 0.35039e+02 0.61955e+00 | 
|---|
|  | 333 | }) | 
|---|
|  | 334 | (type: [am=s] | 
|---|
|  | 335 | {exp coef:0} = { | 
|---|
|  | 336 | 0.17686e+04 -0.29053e-03 | 
|---|
|  | 337 | 0.40219e+03 -0.10664e-02 | 
|---|
|  | 338 | 0.11254e+03 -0.23406e-01 | 
|---|
|  | 339 | 0.35039e+02 -0.39915e-01 | 
|---|
|  | 340 | 0.69956e+01 0.17937e-01 | 
|---|
|  | 341 | }) | 
|---|
|  | 342 | (type: [am=s] | 
|---|
|  | 343 | {exp coef:0} = { | 
|---|
|  | 344 | 0.40219e+03 0.69197e-03 | 
|---|
|  | 345 | 0.11254e+03 0.59760e-02 | 
|---|
|  | 346 | 0.35039e+02 0.27394e-01 | 
|---|
|  | 347 | 0.69956e+01 -0.15516e+00 | 
|---|
|  | 348 | 0.26455e+01 -0.25028e+00 | 
|---|
|  | 349 | }) | 
|---|
|  | 350 | (type: [am=s] | 
|---|
|  | 351 | {exp coef:0} = { | 
|---|
|  | 352 | 0.34157e+00 0.10000e+01 | 
|---|
|  | 353 | }) | 
|---|
|  | 354 | (type: [am=p] | 
|---|
|  | 355 | {exp coef:0} = { | 
|---|
|  | 356 | 0.15066e+03 0.28299e-01 | 
|---|
|  | 357 | 0.34933e+02 0.17336e+00 | 
|---|
|  | 358 | 0.10492e+02 0.46812e+00 | 
|---|
|  | 359 | 0.33726e+01 0.48321e+00 | 
|---|
|  | 360 | }) | 
|---|
|  | 361 | (type: [am=p] | 
|---|
|  | 362 | {exp coef:0} = { | 
|---|
|  | 363 | 0.34933e+02 0.13598e-03 | 
|---|
|  | 364 | 0.10492e+02 -0.16611e-01 | 
|---|
|  | 365 | 0.33726e+01 0.22351e-01 | 
|---|
|  | 366 | 0.75989e+00 0.51192e+00 | 
|---|
|  | 367 | }) | 
|---|
|  | 368 | (type: [am=p] | 
|---|
|  | 369 | {exp coef:0} = { | 
|---|
|  | 370 | 0.20289e+00 0.10000e+01 | 
|---|
|  | 371 | }) | 
|---|
|  | 372 | (type: [am=s] | 
|---|
|  | 373 | {exp coef:0} = { | 
|---|
|  | 374 | 0.86577e-01 0.10000e+01 | 
|---|
|  | 375 | }) | 
|---|
|  | 376 | (type: [am=p] | 
|---|
|  | 377 | {exp coef:0} = { | 
|---|
|  | 378 | 0.51427e-01 0.10000e+01 | 
|---|
|  | 379 | }) | 
|---|
|  | 380 | ] | 
|---|
|  | 381 | ) | 
|---|
       
      
  Note:
 See   
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 for help on using the repository browser.