/usr/share/nwchem/libraries/4-31g is in nwchem-data 6.6+r27746-2.
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 | # 4-31G EMSL Basis Set Exchange Library 4/15/11 10:04 AM
# Elements References
# -------- ----------
# H, C - F: R. Ditchfield, W.J. Hehre and J.A. Pople, J. Chem. Phys. 54, 724
# (1971).
# He, Ne: Gaussian 90
# Li, Be: These are actually 5-21G basis sets.
# Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
# J. Am. Chem. Soc. 104, 2797 (1983).
#
basis "H_4-31G" CARTESIAN
H S
18.7311370 0.0334946
2.8253944 0.2347269
0.6401217 0.8137573
H S
0.1612778 1.0000000
end
basis "He_4-31G" CARTESIAN
He S
38.4216340 0.0237660
5.7780300 0.1546790
1.2417740 0.4696300
He S
0.2979640 1.0000000
end
basis "Li_4-31G" CARTESIAN
Li S
275.3944400 0.00612185
41.4351750 0.04511296
9.3669938 0.19269415
2.5377253 0.46854421
0.7466365 0.44060752
Li SP
0.7345643 -0.25253680 0.14359173
0.0871980 1.09734080 0.94780305
Li SP
0.0404387 1.0000000 1.0000000
end
basis "Be_4-31G" CARTESIAN
Be S
554.0100000 0.00540997
83.2631000 0.04025150
18.8635000 0.17685800
5.1778200 0.45255900
1.5560200 0.47029300
Be SP
1.4417524910 -0.4774290 0.2011420
0.3018610597 1.2474500 0.8844830
Be SP
0.1009613875 1.0000000 1.0000000
end
basis "B_4-31G" CARTESIAN
B S
330.7528500 0.0179942
49.8438650 0.1246937
11.1170540 0.4343354
2.9227243 0.5609794
B SP
5.6812646 -0.1303871 0.0637429
1.4544046 -0.2514344 0.2761331
0.4283786 1.2051292 0.7773866
B SP
0.1442192 1.0000000 1.0000000
end
basis "C_4-31G" CARTESIAN
C S
486.9669300 0.0177258
73.3710940 0.1234787
16.4134580 0.4338754
4.3449836 0.5615042
C SP
8.6735253 -0.1213837 0.0635454
2.0966193 -0.2273385 0.2982678
0.6046513 1.1851739 0.7621032
C SP
0.1835578 1.0000000 1.0000000
end
basis "N_4-31G" CARTESIAN
N S
671.2795000 0.0175982511
101.2017000 0.1228462410
22.6999700 0.4337821410
6.0406090 0.5614182170
N SP
12.3935997 -0.1174892990 0.0640203443
2.9223828 -0.2139940160 0.3112025550
0.83252808 1.1745021100 0.7527482390
N SP
0.2259640 1.0000000 1.0000000
end
basis "O_4-31G" CARTESIAN
O S
883.2728600 0.0175506
133.1292800 0.1228292
29.9064080 0.4348836
7.9786772 0.5600108
O SP
16.1944470 -0.1134010 0.0685453
3.7800860 -0.1772865 0.3312254
1.0709836 1.1504079 0.7346079
O SP
0.2838798 1.0000000 1.0000000
end
basis "F_4-31G" CARTESIAN
F S
1126.1630000 0.0174758
169.7432000 0.1225230
38.1815100 0.4349990
10.2120400 0.5598120
F SP
21.4953700 -0.1110570 0.0698880
4.9897780 -0.1683220 0.3393880
1.4035740 1.1436260 0.7279590
F SP
0.3730318 1.0000000 1.0000000
end
basis "Ne_4-31G" CARTESIAN
Ne S
1397.9321000 0.017423805
210.7697800 0.122272745
47.4672570 0.435014232
12.7226260 0.559714642
Ne SP
27.2130330 -0.109609439 0.070440307
6.2941344 -0.164124890 0.343993047
1.7600513 1.140151590 0.724514960
Ne SP
0.4618670 1.0000000 1.0000000
end
basis "P_4-31G" CARTESIAN
P S
3018.6718000 0.0185213137
455.1271210 0.129904864
102.3147300 0.455100288
27.61784730 0.533131861
P SP
114.4294010 -0.0247502961 0.0274140025
26.58229590 -0.1350924600 0.169079142
7.871888900 0.2277360800 0.469102089
2.487857250 0.8755931160 0.518153059
P SP
50.75061900 -0.045119223 0.00377907118
1.672862420 -0.850472990 -0.04634384050
0.621097412 1.596285850 1.03394429000
P SP
0.167016007 1.0000000 1.0000000
end
basis "S_4-31G" CARTESIAN
S S
3442.1244000 0.0184921
518.9131000 0.1298220
116.6909000 0.4550418
31.5716470 0.5330084
S SP
127.4405800 -0.0272646 0.0291520
29.7476670 -0.1424834 0.1779597
8.8346642 0.2597043 0.4836237
2.8173898 0.8525473 0.4942553
S SP
3.7291854 -0.2775315 -0.0337509
1.4067702 -0.4576435 0.1457110
0.5481100 1.4316843 0.8982887
S SP
0.1703809 1.0000000 1.0000000
end
basis "Cl_4-31G" CARTESIAN
Cl S
3910.3026000 0.0183794
589.5518000 0.1291401
132.5939200 0.4540448
35.9035420 0.5344394
Cl SP
147.7653500 -0.0267433 0.0288645
34.5060750 -0.1446911 0.1779647
10.2864710 0.2517035 0.4869998
3.3111473 0.8598203 0.4890184
Cl SP
4.280284910 -0.2703963 -0.0367028
1.641016670 -0.3416297 0.1918492
0.614478503 1.3500245 0.8643376
Cl SP
0.195659411 1.0000000 1.0000000
end
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