/usr/share/nwchem/libraries/m6-31gs is in nwchem-data 6.3+r1-1build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 | # m6-31G* EMSL Basis Set Exchange Library 3/15/13 10:18 AM
# Elements References
# -------- ----------
# Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu : A.V. Mitin, J. Baker, P. Pulay, An improved 6-31G* basis set for first-row transition metals, J. Chem. Phys. 118, 7775 (2003).
#
basis "Sc_m6-31G*" SPHERICAL
Sc S
39088.980000000 0.00180326
5869.792000000 0.01380769
1336.910000000 0.06800396
376.603100000 0.23470990
120.467900000 0.48156900
40.980320000 0.34456520
Sc SP
786.285200000 0.00245186 0.00403953
186.887000000 0.03259579 0.03122570
60.009350000 0.12382420 0.13498330
22.258830000 -0.04359890 0.34247930
8.885149000 -0.61771810 0.46231130
3.609211000 -0.44328230 0.21775240
Sc SP
29.843550000 -0.00258630 -0.00609665
9.542383000 0.07188424 -0.02628884
4.056790000 0.25032600 0.05091001
1.704703000 -0.29910030 0.37980970
0.706234000 -0.74468180 0.51708830
0.279536000 -0.17997760 0.18297720
Sc SP
1.065609000 0.06482978 -0.29384400
0.425933000 0.32537560 0.09235323
0.076320000 -1.17080600 0.98479300
Sc SP
0.029594000 1.00000000 1.00000000
Sc D
9.2389253773 0.1013495998
2.3061823929 0.4074937059
0.6394887979 0.6965324203
Sc D
0.1620099141 1.0000000
Sc F
0.80000000 1.0000000
end
basis "Ti_m6-31G*" SPHERICAL
Ti S
43152.950000000 0.00179187
6479.571000000 0.01372392
1475.675000000 0.06762830
415.699100000 0.23376420
133.000600000 0.48106960
45.272220000 0.34622800
Ti SP
874.682600000 0.00243101 0.00401768
207.978500000 0.03233027 0.03113966
66.879180000 0.12425200 0.13490770
24.873470000 -0.03903905 0.34316720
9.968441000 -0.61717890 0.46257600
4.063826000 -0.44730970 0.21546030
Ti SP
33.643630000 -0.00294036 -0.00631162
10.875650000 0.07163103 -0.02697638
4.628225000 0.25289150 0.05316847
1.950126000 -0.29664010 0.38455490
0.809452000 -0.74322150 0.51276620
0.320474000 -0.18535200 0.18111350
Ti SP
1.224148000 0.06351465 -0.21120700
0.484263000 0.31514040 0.07771998
0.084096000 -1.16259500 0.98982140
Ti SP
0.032036000 1.00000000 1.00000000
Ti D
11.3802872735 0.1000655567
2.8785653801 0.4084975315
0.8146824263 0.6922977301
Ti D
0.2106293041 1.0000000
Ti F
0.80000000 1.0000000
end
basis "V_m6-31G*" SPHERICAL
V S
47354.330000000 0.00178451
7110.787000000 0.01366754
1619.591000000 0.06736122
456.337900000 0.23305520
146.060600000 0.48063160
49.757910000 0.34748020
V SP
968.148400000 0.00241060 0.00399500
230.282100000 0.03207243 0.03104061
74.145910000 0.12459420 0.13477470
27.641070000 -0.03482177 0.34372790
11.114750000 -0.61673740 0.46287590
4.543113000 -0.45098440 0.21355470
V SP
37.640500000 -0.00323320 -0.00649406
12.282380000 0.07130744 -0.02753453
5.233366000 0.25438200 0.05516284
2.208950000 -0.29338870 0.38796720
0.917880000 -0.74156950 0.50902580
0.363412000 -0.19094100 0.18038400
V SP
1.392781000 0.06139703 -0.18912650
0.543913000 0.30611300 0.08005453
0.091476000 -1.15489000 0.98773990
V SP
0.034312000 1.00000000 1.00000000
V D
13.3595274176 0.1006487662
3.4113944966 0.4115551152
0.9739061412 0.6875734800
V D
0.2522224358 1.0000000
V F
0.80000000 1.0000000
end
basis "Cr_m6-31G*" SPHERICAL
Cr S
51789.810000000 0.00177618
7776.849000000 0.01360476
1771.385000000 0.06706925
499.158800000 0.23231040
159.798200000 0.48024100
54.470210000 0.34876530
Cr SP
1064.328000000 0.00239967 0.00398700
253.213800000 0.03194886 0.03104662
81.609240000 0.12508680 0.13505180
30.481930000 -0.03221866 0.34488650
12.294390000 -0.61722840 0.46285710
5.037722000 -0.45259360 0.21104260
Cr SP
41.562910000 -0.00345422 -0.00672250
13.676270000 0.07218428 -0.02806471
5.844390000 0.25448200 0.05820028
2.471609000 -0.29345340 0.39169880
1.028308000 -0.73854550 0.50478230
0.407250000 -0.19471570 0.17902900
Cr SP
1.571464000 0.05892219 -0.19301000
0.605580000 0.29760550 0.09605620
0.098561000 -1.14750600 0.98176090
Cr SP
0.036459000 1.00000000 1.00000000
Cr D
13.5367472123 0.1119134766
3.4401597836 0.4307135301
0.9443297182 0.6725709357
Cr D
0.2197057097 1.0000000
Cr F
0.80000000 1.0000000
end
basis "Mn_m6-31G*" SPHERICAL
Mn S
56347.140000000 0.00177158
8460.943000000 0.01357081
1927.325000000 0.06690605
543.234300000 0.23185410
173.990500000 0.47990460
59.360050000 0.34957370
Mn SP
1165.412000000 0.00238875 0.00397732
277.327600000 0.03181708 0.03103112
89.472780000 0.12546700 0.13518940
33.482560000 -0.02955431 0.34573870
13.540370000 -0.61751600 0.46292050
5.557972000 -0.45444580 0.20905920
Mn SP
45.835320000 -0.00366586 -0.00688758
15.187770000 0.07231971 -0.02846816
6.500710000 0.25444860 0.06031832
2.751583000 -0.29103800 0.39389610
1.145404000 -0.73598600 0.50137690
0.453687000 -0.19976170 0.17922640
Mn SP
1.757999000 0.05628572 -0.50350240
0.667022000 0.28974910 0.23450110
0.105129000 -1.14065300 0.91412570
Mn SP
0.038418000 1.00000000 1.00000000
Mn D
17.4640356959 0.1021964953
4.5235533151 0.4169414088
1.3041931349 0.6799648276
Mn D
0.3369193736 1.0000000
Mn F
0.80000000 1.0000000
end
basis "Fe_m6-31G*" SPHERICAL
Fe S
61132.620000000 0.00176611
9179.342000000 0.01353038
2090.857000000 0.06673128
589.247900000 0.23148230
188.754300000 0.47970580
64.446290000 0.35019760
Fe SP
1259.980000000 0.00243801 0.00402802
299.876100000 0.03224048 0.03144647
96.849170000 0.12657240 0.13683170
36.310200000 -0.03139902 0.34872360
14.729960000 -0.62075930 0.46179310
6.066075000 -0.45029140 0.20430580
Fe SP
50.434850000 -0.00387326 -0.00701713
16.839290000 0.07196598 -0.02877660
7.192086000 0.25565910 0.06181383
3.053420000 -0.28828370 0.39549460
1.273643000 -0.73428220 0.49890590
0.504091000 -0.20493530 0.17912510
Fe SP
1.950316000 0.05694869 -0.45937960
0.736721000 0.28829150 0.28521390
0.114177000 -1.13815900 0.90764850
Fe SP
0.041148000 1.00000000 1.00000000
Fe D
19.2960488121 0.1050074059
5.0216501028 0.4228007951
1.4414455281 0.6740867843
Fe D
0.3646837240 1.0000000
Fe F
0.80000000 1.0000000
end
basis "Co_m6-31G*" SPHERICAL
Co S
66148.990000000 0.00175979
9933.077000000 0.01348162
2262.816000000 0.06649342
637.915400000 0.23079390
204.412200000 0.47929190
69.825380000 0.35140970
Co SP
1378.841000000 0.00237628 0.00397149
328.269400000 0.03167450 0.03108174
106.094600000 0.12628880 0.13574390
39.832750000 -0.02584552 0.34768270
16.186220000 -0.61834910 0.46263400
6.667788000 -0.45670080 0.20516320
Co SP
54.523550000 -0.00399300 -0.00729077
18.297830000 0.07409663 -0.02926027
7.867348000 0.25420000 0.06564150
3.340534000 -0.29216570 0.40006520
1.393756000 -0.73187030 0.49502360
0.551326000 -0.20407840 0.17582400
Co SP
2.151947000 0.05379843 -0.21654960
0.811063000 0.27599710 0.12404880
0.121017000 -1.12969200 0.97240640
Co SP
0.043037000 1.00000000 1.00000000
Co D
21.3342776067 0.1068275301
5.5768194304 0.4266878706
1.5985127182 0.6698677042
Co D
0.3995329086 1.0000000
Co F
0.80000000 1.0000000
end
basis "Ni_m6-31G*" SPHERICAL
Ni S
71396.350000000 0.00175300
10720.840000000 0.01343122
2442.129000000 0.06627041
688.426500000 0.23025080
220.615300000 0.47901860
75.393730000 0.35234440
Ni SP
1492.532000000 0.00237071 0.00396755
355.401300000 0.03160566 0.03109479
114.953400000 0.12663350 0.13595170
43.220430000 -0.02417037 0.34851360
17.597100000 -0.61877750 0.46254980
7.257765000 -0.45767700 0.20351860
Ni SP
59.352610000 -0.00416200 -0.00742145
20.021810000 0.07425111 -0.02953410
8.614561000 0.25413600 0.06731852
3.660531000 -0.29034770 0.40166600
1.528111000 -0.73021210 0.49266230
0.604057000 -0.20760570 0.17568930
Ni SP
2.379276000 0.05157888 -0.18876630
0.885839000 0.27076110 0.10151990
0.128529000 -1.12477000 0.97909060
Ni SP
0.045195000 1.00000000 1.00000000
Ni D
23.4797449981 0.1083435458
6.1618058722 0.4298776432
1.7645451103 0.6663191638
Ni D
0.4366865521 1.0000000
Ni F
0.80000000 1.0000000
end
basis "Cu_m6-31G*" SPHERICAL
Cu S
76794.380000000 0.00174816
11530.700000000 0.01339602
2626.575000000 0.06610885
740.490300000 0.22982650
237.352800000 0.47876750
81.158180000 0.35307390
Cu SP
1610.814000000 0.00236405 0.00396331
383.636700000 0.03153635 0.03110223
124.173300000 0.12694520 0.13613500
46.746780000 -0.02262840 0.34929140
19.065690000 -0.61920800 0.46247800
7.871567000 -0.45853930 0.20201020
Cu SP
64.457320000 -0.00433108 -0.00752373
21.852120000 0.07412307 -0.02975687
9.405343000 0.25421080 0.06849654
3.999168000 -0.28748430 0.40271410
1.670297000 -0.72914360 0.49084900
0.659627000 -0.21139510 0.17592680
Cu SP
2.600088000 0.05027577 -0.17029110
0.963094000 0.26500400 0.09310133
0.136161000 -1.12015500 0.98143360
Cu SP
0.047332000 1.00000000 1.00000000
Cu D
23.7507076365 0.1176454522
6.2001031538 0.4444063028
1.7193642175 0.6546667345
Cu D
0.3881782772 1.0000000
Cu F
0.80000000 1.0000000
end
|