1
%BASIS "4-31G**" CARTESIAN; 4-31G with polarization added
5
%H, C - F: R. Ditchfield, W.J. Hehre and J.A. Pople, J. Chem. Phys. 54, 724
8
%Li, Be: These are actually 5-21G basis sets.
9
%Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
10
% J. Am. Chem. Soc. 104, 2797 (1983).
13
% BASIS SET: (4s) -> [2s]
14
hydrogen: "4-31G**": [
17
18.73113700 0.03349460
25
% AUGMENTING FUNCTIONS: (1p)
32
% BASIS SET: (4s) -> [2s]
36
38.42163400 0.02376600
44
% AUGMENTING FUNCTIONS: (1p)
51
% BASIS SET: (8s,3p) -> [3s,2p]
55
275.39444000 0.00612190
56
41.43517500 0.04511300
61
(type: [am = p am = s]
62
{exp coef:1 coef:0} = {
63
0.73456430 -0.25253680 0.14359170
64
0.08719800 1.09734080 0.94780310
66
(type: [am = p am = s]
67
{exp coef:1 coef:0} = {
68
0.04043870 1.00000000 1.00000000
70
% AUGMENTING FUNCTIONS: (1d)
77
% BASIS SET: (8s,3p) -> [3s,2p]
78
beryllium: "4-31G**": [
81
275.39444000 0.00612180
82
41.43517500 0.04511300
87
(type: [am = p am = s]
88
{exp coef:1 coef:0} = {
89
0.73456430 -0.25253680 0.14359170
90
0.08719800 1.09734080 0.94780310
92
(type: [am = p am = s]
93
{exp coef:1 coef:0} = {
94
0.04043870 1.00000000 1.00000000
96
% AUGMENTING FUNCTIONS: (1d)
103
% BASIS SET: (8s,4p) -> [3s,2p]
107
330.75285000 0.01799420
108
49.84386500 0.12469370
109
11.11705400 0.43433540
110
2.92272430 0.56097940
112
(type: [am = p am = s]
113
{exp coef:1 coef:0} = {
114
5.68126460 -0.13038710 0.06374290
115
1.45440460 -0.25143440 0.27613310
116
0.42837860 1.20512920 0.77738660
118
(type: [am = p am = s]
119
{exp coef:1 coef:0} = {
120
0.14421920 1.00000000 1.00000000
122
% AUGMENTING FUNCTIONS: (1d)
125
0.60000000 1.00000000
129
% BASIS SET: (8S,4P) -> [3S,2P]
133
486.96693000 0.01772580
134
73.37109400 0.12347870
135
16.41345800 0.43387540
136
4.34498360 0.56150420
138
(type: [am = p am = s]
139
{exp coef:1 coef:0} = {
140
8.67352530 -0.12138370 0.06354540
141
2.09661930 -0.22733850 0.29826780
142
0.60465130 1.18517390 0.76210320
144
(type: [am = p am = s]
145
{exp coef:1 coef:0} = {
146
0.18355780 1.00000000 1.00000000
148
% AUGMENTING FUNCTIONS: (1d)
151
0.80000000 1.00000000
155
% BASIS SET: (8S,4P) -> [3S,2P]
156
nitrogen: "4-31G**": [
159
671.27950000 0.01759825
160
101.20170000 0.12284624
161
22.69997000 0.43378214
162
6.04060900 0.56141822
164
(type: [am = p am = s]
165
{exp coef:1 coef:0} = {
166
12.39359970 -0.11748930 0.06402034
167
2.92238280 -0.21399402 0.31120256
168
0.83252808 1.17450211 0.75274824
170
(type: [am = p am = s]
171
{exp coef:1 coef:0} = {
172
0.22596400 1.00000000 1.00000000
174
% AUGMENTING FUNCTIONS: (1d)
177
0.80000000 1.00000000
181
% BASIS SET: (8S,4P) -> [3S,2P]
185
883.27286000 0.01755060
186
133.12928000 0.12282920
187
29.90640800 0.43488360
188
7.97867720 0.56001080
190
(type: [am = p am = s]
191
{exp coef:1 coef:0} = {
192
16.19444700 -0.11340100 0.06854530
193
3.78008600 -0.17728650 0.33122540
194
1.07098360 1.15040790 0.73460790
196
(type: [am = p am = s]
197
{exp coef:1 coef:0} = {
198
0.28387980 1.00000000 1.00000000
202
0.80000000 1.00000000
206
% BASIS SET: (8S,4P) -> [3S,2P]
207
fluorine: "4-31G**": [
210
1126.16300000 0.01747580
211
169.74320000 0.12252300
212
38.18151000 0.43499900
213
10.21204000 0.55981200
215
(type: [am = p am = s]
216
{exp coef:1 coef:0} = {
217
21.49537000 -0.11105700 0.06988800
218
4.98977800 -0.16832200 0.33938800
219
1.40357400 1.14362600 0.72795900
221
(type: [am = p am = s]
222
{exp coef:1 coef:0} = {
223
0.37303180 1.00000000 1.00000000
227
0.80000000 1.00000000
231
% BASIS SET: (8S,4P) -> [3S,2P]
235
1397.93210000 0.01742381
236
210.76978000 0.12227275
237
47.46725700 0.43501423
238
12.72262600 0.55971464
240
(type: [am = p am = s]
241
{exp coef:1 coef:0} = {
242
27.21303300 -0.10960944 0.07044031
243
6.29413440 -0.16412489 0.34399305
244
1.76005130 1.14015159 0.72451496
246
(type: [am = p am = s]
247
{exp coef:1 coef:0} = {
248
0.46186700 1.00000000 1.00000000
250
% AUGMENTING FUNCTIONS: (1d)
253
0.80000000 1.00000000
257
% BASIS SET: (12s,8p) -> [4s,3p]
258
phosphorus: "4-31G**": [
261
3018.67180000 0.01852131
262
455.12712100 0.12990486
263
102.31473000 0.45510029
264
27.61784730 0.53313186
266
(type: [am = p am = s]
267
{exp coef:1 coef:0} = {
268
114.42940100 -0.02475030 0.02741400
269
26.58229590 -0.13509246 0.16907914
270
7.87188890 0.22773608 0.46910209
271
2.48785725 0.87559312 0.51815306
273
(type: [am = p am = s]
274
{exp coef:1 coef:0} = {
275
50.75061900 -0.04511922 0.00377907
276
1.67286242 -0.85047299 -0.04634384
277
0.62109741 1.59628585 1.03394429
279
(type: [am = p am = s]
280
{exp coef:1 coef:0} = {
281
0.16701601 1.00000000 1.00000000
283
% AUGMENTING FUNCTIONS: (1d)
286
0.55000000 1.00000000
290
% BASIS SET: (12s,8p) -> [4s,3p]
294
3442.12440000 0.01849210
295
518.91310000 0.12982200
296
116.69090000 0.45504180
297
31.57164700 0.53300840
299
(type: [am = p am = s]
300
{exp coef:1 coef:0} = {
301
127.44058000 -0.02726460 0.02915200
302
29.74766700 -0.14248340 0.17795970
303
8.83466420 0.25970430 0.48362370
304
2.81738980 0.85254730 0.49425530
306
(type: [am = p am = s]
307
{exp coef:1 coef:0} = {
308
3.72918540 -0.27753150 -0.03375090
309
1.40677020 -0.45764350 0.14571100
310
0.54811000 1.43168430 0.89828870
312
(type: [am = p am = s]
313
{exp coef:1 coef:0} = {
314
0.17038090 1.00000000 1.00000000
316
% AUGMENTING FUNCTIONS: (1d)
319
0.65000000 1.00000000
323
% BASIS SET: (12s,8p) -> [4s,3p]
324
chlorine: "4-31G**": [
327
3910.30260000 0.01837940
328
589.55180000 0.12914010
329
132.59392000 0.45404480
330
35.90354200 0.53443940
332
(type: [am = p am = s]
333
{exp coef:1 coef:0} = {
334
147.76535000 -0.02674330 0.02886450
335
34.50607500 -0.14469110 0.17796470
336
10.28647100 0.25170350 0.48699980
337
3.31114730 0.85982030 0.48901840
339
(type: [am = p am = s]
340
{exp coef:1 coef:0} = {
341
4.28028491 -0.27039630 -0.03670280
342
1.64101667 -0.34162970 0.19184920
343
0.61447850 1.35002450 0.86433760
345
(type: [am = p am = s]
346
{exp coef:1 coef:0} = {
347
0.19565941 1.00000000 1.00000000
349
% AUGMENTING FUNCTIONS: (1d)
352
0.75000000 1.00000000