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
|
$ Basis =cc-pV(Q+d)Z
$
$
$Elements supported
$ Al Si P S Cl Ar
$
$ REFERENCES
$Elements References
$-------- ----------
$Al - Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson,
$ J. Chem. Phys. 114, 9244 (2001)
$
$*******************************************************************************
a 13
$ ALUMINUM (16s,11p,4d,2f,1g) -> [6s,5p,4d,2f,1g]
$ S-TYPE FUNCTIONS
16 6 0
419600.00000 0.00002782 -0.00000724 0.00000167 0.00000000 0.00000000 0.00000000
62830.00000 0.00021633 -0.00005617 0.00001296 0.00000000 0.00000000 0.00000000
14290.00000 0.00113754 -0.00029653 0.00006851 0.00000000 0.00000000 0.00000000
4038.00000000 0.00479635 -0.00124913 0.00028827 0.00000000 0.00000000 0.00000000
1312.00000000 0.01723890 -0.00455101 0.00105276 0.00000000 0.00000000 0.00000000
470.50000000 0.05380660 -0.01443930 0.00333878 0.00000000 0.00000000 0.00000000
181.80000000 0.14132600 -0.04034640 0.00939217 0.00000000 0.00000000 0.00000000
74.46000000 0.28926800 -0.09226180 0.02160470 0.00000000 0.00000000 0.00000000
31.90000000 0.38482500 -0.16451000 0.03958730 0.00000000 0.00000000 0.00000000
13.96000000 0.23285200 -0.14129600 0.03491800 0.00000000 0.00000000 0.00000000
5.18000000 0.02933300 0.19536500 -0.05284150 0.00000000 0.00000000 0.00000000
2.26500000 -0.00300574 0.57247500 -0.19187800 0.00000000 0.00000000 0.00000000
0.96640000 0.00166673 0.37404100 -0.25411500 0.00000000 0.00000000 0.00000000
0.24470000 -0.00060602 0.02341190 0.27507000 1.00000000 0.00000000 0.00000000
0.11840000 0.00043136 -0.00905197 0.60474300 0.00000000 1.00000000 0.00000000
0.05021000 -0.00012292 0.00211174 0.28762900 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
11 5 0
891.30000000 0.00049175 -0.00008887 0.00000000 0.00000000 0.00000000
211.30000000 0.00415843 -0.00074582 0.00000000 0.00000000 0.00000000
68.28000000 0.02125380 -0.00387025 0.00000000 0.00000000 0.00000000
25.70000000 0.07640580 -0.01393500 0.00000000 0.00000000 0.00000000
10.63000000 0.19427700 -0.03668600 0.00000000 0.00000000 0.00000000
4.60200000 0.33442800 -0.06277970 0.00000000 0.00000000 0.00000000
2.01500000 0.37502600 -0.07896020 0.00000000 0.00000000 0.00000000
0.87060000 0.20404100 -0.02885890 0.00000000 0.00000000 0.00000000
0.29720000 0.02137380 0.23825600 1.00000000 0.00000000 0.00000000
0.11000000 -0.00202144 0.55136300 0.00000000 1.00000000 0.00000000
0.03989000 0.00081725 0.35438500 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
4 4 0
1.97000000 1.00000000 0.00000000 0.00000000 0.00000000
0.43700000 0.00000000 1.00000000 0.00000000 0.00000000
0.19500000 0.00000000 0.00000000 1.00000000 0.00000000
0.08000000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
2 2 0
0.15400000 1.00000000 0.00000000
0.40100000 0.00000000 1.00000000
$ G-TYPE FUNCTIONS
1 1 0
0.35700000 1.00000000
a 14
$ SILICON (16s,11p,4d,2f,1g) -> [6s,5p,4d,2f,1g]
$ S-TYPE FUNCTIONS
16 6 0
513000.00000 0.00002609 -0.00000695 0.00000178 0.00000000 0.00000000 0.00000000
76820.00000 0.00020290 -0.00005396 0.00001381 0.00000000 0.00000000 0.00000000
17470.00000 0.00106715 -0.00028472 0.00007300 0.00000000 0.00000000 0.00000000
4935.00000000 0.00450597 -0.00120203 0.00030767 0.00000000 0.00000000 0.00000000
1602.00000000 0.01623590 -0.00438397 0.00112563 0.00000000 0.00000000 0.00000000
574.10000000 0.05089130 -0.01397760 0.00358435 0.00000000 0.00000000 0.00000000
221.50000000 0.13515500 -0.03935160 0.01017280 0.00000000 0.00000000 0.00000000
90.54000000 0.28129200 -0.09142830 0.02375200 0.00000000 0.00000000 0.00000000
38.74000000 0.38533600 -0.16560900 0.04434830 0.00000000 0.00000000 0.00000000
16.95000000 0.24565100 -0.15250500 0.04190410 0.00000000 0.00000000 0.00000000
6.45200000 0.03431450 0.16852400 -0.05025040 0.00000000 0.00000000 0.00000000
2.87400000 -0.00334884 0.56928400 -0.21657800 0.00000000 0.00000000 0.00000000
1.25000000 0.00187625 0.39805600 -0.28644800 0.00000000 0.00000000 0.00000000
0.35990000 -0.00069333 0.02915090 0.26325600 1.00000000 0.00000000 0.00000000
0.16990000 0.00043831 -0.00848976 0.63490000 0.00000000 1.00000000 0.00000000
0.07066000 -0.00012262 0.00199603 0.29083200 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
11 5 0
1122.00000000 0.00044814 -0.00009649 0.00000000 0.00000000 0.00000000
266.00000000 0.00381639 -0.00081197 0.00000000 0.00000000 0.00000000
85.92000000 0.01981050 -0.00430087 0.00000000 0.00000000 0.00000000
32.33000000 0.07270170 -0.01575020 0.00000000 0.00000000 0.00000000
13.37000000 0.18983900 -0.04295410 0.00000000 0.00000000 0.00000000
5.80000000 0.33567200 -0.07525740 0.00000000 0.00000000 0.00000000
2.55900000 0.37936500 -0.09714460 0.00000000 0.00000000 0.00000000
1.12400000 0.20119300 -0.02275070 0.00000000 0.00000000 0.00000000
0.39880000 0.02085150 0.29198800 1.00000000 0.00000000 0.00000000
0.15330000 -0.00170258 0.55067000 0.00000000 1.00000000 0.00000000
0.05728000 0.00075005 0.29761800 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
4 4 0
2.64500000 1.00000000 0.00000000 0.00000000 0.00000000
0.60800000 0.00000000 1.00000000 0.00000000 0.00000000
0.27200000 0.00000000 0.00000000 1.00000000 0.00000000
0.11300000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
2 2 0
0.21200000 1.00000000 0.00000000
0.54100000 0.00000000 1.00000000
$ G-TYPE FUNCTIONS
1 1 0
0.46100000 1.00000000
a 15
$ PHOSPHORUS (16s,11p,4d,2f,1g) -> [6s,5p,4d,2f,1g]
$ S-TYPE FUNCTIONS
16 6 0
615200.00000 0.00002475 -0.00000672 0.00000185 0.00000000 0.00000000 0.00000000
92120.00000 0.00019247 -0.00005223 0.00001434 0.00000000 0.00000000 0.00000000
20950.00000 0.00101202 -0.00027536 0.00007572 0.00000000 0.00000000 0.00000000
5920.00000000 0.00427261 -0.00116307 0.00031920 0.00000000 0.00000000 0.00000000
1922.00000000 0.01541610 -0.00424281 0.00116851 0.00000000 0.00000000 0.00000000
688.00000000 0.04859760 -0.01361140 0.00374267 0.00000000 0.00000000 0.00000000
265.00000000 0.13006000 -0.03851140 0.01068170 0.00000000 0.00000000 0.00000000
108.20000000 0.27451400 -0.09066430 0.02526570 0.00000000 0.00000000 0.00000000
46.22000000 0.38540200 -0.16658400 0.04792830 0.00000000 0.00000000 0.00000000
20.23000000 0.25593400 -0.16144700 0.04770960 0.00000000 0.00000000 0.00000000
7.85900000 0.03912370 0.14678100 -0.04665250 0.00000000 0.00000000 0.00000000
3.54700000 -0.00368010 0.56668200 -0.23496800 0.00000000 0.00000000 0.00000000
1.56400000 0.00208211 0.41643300 -0.31133700 0.00000000 0.00000000 0.00000000
0.48880000 -0.00078848 0.03438440 0.25710900 1.00000000 0.00000000 0.00000000
0.22660000 0.00045405 -0.00780638 0.65365500 0.00000000 1.00000000 0.00000000
0.09331000 -0.00012664 0.00192259 0.29421200 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
11 5 0
1367.00000000 0.00042102 -0.00010083 0.00000000 0.00000000 0.00000000
324.00000000 0.00360985 -0.00085450 0.00000000 0.00000000 0.00000000
104.60000000 0.01892170 -0.00457116 0.00000000 0.00000000 0.00000000
39.37000000 0.07055600 -0.01703270 0.00000000 0.00000000 0.00000000
16.26000000 0.18815700 -0.04752040 0.00000000 0.00000000 0.00000000
7.05600000 0.33870900 -0.08527860 0.00000000 0.00000000 0.00000000
3.13000000 0.38194300 -0.10967600 0.00000000 0.00000000 0.00000000
1.39400000 0.19526100 -0.01611810 0.00000000 0.00000000 0.00000000
0.51790000 0.01994160 0.32289300 1.00000000 0.00000000 0.00000000
0.20320000 -0.00135121 0.54573800 0.00000000 1.00000000 0.00000000
0.07698000 0.00051714 0.26853800 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
4 4 0
3.34300000 1.00000000 0.00000000 0.00000000 0.00000000
0.80700000 0.00000000 1.00000000 0.00000000 0.00000000
0.36500000 0.00000000 0.00000000 1.00000000 0.00000000
0.15400000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
2 2 0
0.28000000 1.00000000 0.00000000
0.70300000 0.00000000 1.00000000
$ G-TYPE FUNCTIONS
1 1 0
0.59700000 1.00000000
a 16
$ SULFUR (16s,11p,4d,2f,1g) -> [6s,5p,4d,2f,1g]
$ S-TYPE FUNCTIONS
16 6 0
727800.00000 0.00002360 -0.00000652 0.00000189 0.00000000 0.00000000 0.00000000
109000.00000 0.00018348 -0.00005066 0.00001469 0.00000000 0.00000000 0.00000000
24800.00000 0.00096428 -0.00026683 0.00007755 0.00000000 0.00000000 0.00000000
7014.00000000 0.00406537 -0.00112601 0.00032651 0.00000000 0.00000000 0.00000000
2278.00000000 0.01469730 -0.00411186 0.00119686 0.00000000 0.00000000 0.00000000
814.70000000 0.04650810 -0.01324540 0.00384799 0.00000000 0.00000000 0.00000000
313.40000000 0.12550800 -0.03770040 0.01105390 0.00000000 0.00000000 0.00000000
127.70000000 0.26843300 -0.08985540 0.02646450 0.00000000 0.00000000 0.00000000
54.48000000 0.38480900 -0.16709800 0.05087710 0.00000000 0.00000000 0.00000000
23.85000000 0.26537200 -0.16935400 0.05300300 0.00000000 0.00000000 0.00000000
9.42800000 0.04373260 0.12782400 -0.04255180 0.00000000 0.00000000 0.00000000
4.29000000 -0.00378807 0.56486200 -0.25085300 0.00000000 0.00000000 0.00000000
1.90900000 0.00218083 0.43176700 -0.33315200 0.00000000 0.00000000 0.00000000
0.62700000 -0.00083694 0.03893980 0.26379600 1.00000000 0.00000000 0.00000000
0.28730000 0.00044809 -0.00730260 0.66684900 0.00000000 1.00000000 0.00000000
0.11720000 -0.00012529 0.00192327 0.28845100 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
11 5 0
1546.00000000 0.00044118 -0.00011311 0.00000000 0.00000000 0.00000000
366.40000000 0.00377571 -0.00095858 0.00000000 0.00000000 0.00000000
118.40000000 0.01983600 -0.00513471 0.00000000 0.00000000 0.00000000
44.53000000 0.07420630 -0.01926410 0.00000000 0.00000000 0.00000000
18.38000000 0.19732700 -0.05359800 0.00000000 0.00000000 0.00000000
7.96500000 0.35185100 -0.09603330 0.00000000 0.00000000 0.00000000
3.54100000 0.37868700 -0.11818300 0.00000000 0.00000000 0.00000000
1.59100000 0.17093100 0.00923194 0.00000000 0.00000000 0.00000000
0.62050000 0.01515870 0.35884100 1.00000000 0.00000000 0.00000000
0.24200000 0.00006720 0.52581800 0.00000000 1.00000000 0.00000000
0.09014000 0.00040549 0.24887200 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
4 4 0
4.15900000 1.00000000 0.00000000 0.00000000 0.00000000
1.01900000 0.00000000 1.00000000 0.00000000 0.00000000
0.46400000 0.00000000 0.00000000 1.00000000 0.00000000
0.19400000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
2 2 0
0.33500000 1.00000000 0.00000000
0.86900000 0.00000000 1.00000000
$ G-TYPE FUNCTIONS
1 1 0
0.68300000 1.00000000
a 17
$ CHLORINE (16s,11p,4d,2f,1g) -> [6s,5p,4d,2f,1g]
$ S-TYPE FUNCTIONS
16 6 0
834900.00000 0.00002317 -0.00000650 0.00000197 0.00000000 0.00000000 0.00000000
125000.00000 0.00018015 -0.00005049 0.00001526 0.00000000 0.00000000 0.00000000
28430.00000 0.00094778 -0.00026611 0.00008061 0.00000000 0.00000000 0.00000000
8033.00000000 0.00400139 -0.00112499 0.00033996 0.00000000 0.00000000 0.00000000
2608.00000000 0.01446290 -0.00410497 0.00124551 0.00000000 0.00000000 0.00000000
933.90000000 0.04565860 -0.01319870 0.00399612 0.00000000 0.00000000 0.00000000
360.00000000 0.12324800 -0.03753420 0.01147510 0.00000000 0.00000000 0.00000000
147.00000000 0.26436900 -0.08972330 0.02755040 0.00000000 0.00000000 0.00000000
62.88000000 0.38298900 -0.16767100 0.05329170 0.00000000 0.00000000 0.00000000
27.60000000 0.27093400 -0.17476300 0.05712460 0.00000000 0.00000000 0.00000000
11.08000000 0.04714040 0.11490900 -0.03952010 0.00000000 0.00000000 0.00000000
5.07500000 -0.00371766 0.56361800 -0.26434300 0.00000000 0.00000000 0.00000000
2.27800000 0.00219158 0.44160600 -0.34929100 0.00000000 0.00000000 0.00000000
0.77750000 -0.00084985 0.04266970 0.26967100 1.00000000 0.00000000 0.00000000
0.35270000 0.00042466 -0.00667229 0.67607300 0.00000000 1.00000000 0.00000000
0.14310000 -0.00012002 0.00190729 0.28467900 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
11 5 0
1703.00000000 0.00047404 -0.00012827 0.00000000 0.00000000 0.00000000
403.60000000 0.00406412 -0.00109356 0.00000000 0.00000000 0.00000000
130.30000000 0.02133550 -0.00583429 0.00000000 0.00000000 0.00000000
49.05000000 0.07946110 -0.02192580 0.00000000 0.00000000 0.00000000
20.26000000 0.20892700 -0.06013850 0.00000000 0.00000000 0.00000000
8.78700000 0.36494500 -0.10692900 0.00000000 0.00000000 0.00000000
3.91900000 0.37172500 -0.12245400 0.00000000 0.00000000 0.00000000
1.76500000 0.14629200 0.03836190 0.00000000 0.00000000 0.00000000
0.72070000 0.01079060 0.38525600 1.00000000 0.00000000 0.00000000
0.28390000 0.00117004 0.50726500 0.00000000 1.00000000 0.00000000
0.10600000 0.00033941 0.22721800 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
4 4 0
5.19100000 1.00000000 0.00000000 0.00000000 0.00000000
1.27600000 0.00000000 1.00000000 0.00000000 0.00000000
0.58300000 0.00000000 0.00000000 1.00000000 0.00000000
0.24300000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
2 2 0
0.42300000 1.00000000 0.00000000
1.08900000 0.00000000 1.00000000
$ G-TYPE FUNCTIONS
1 1 0
0.82700000 1.00000000
a 18
$ ARGON (16s,11p,4d,2f,1g) -> [6s,5p,4d,2f,1g]
$ S-TYPE FUNCTIONS
16 6 0
950600.00000 0.00002275 -0.00000646 0.00000202 0.00000000 0.00000000 0.00000000
142300.00000 0.00017694 -0.00005023 0.00001569 0.00000000 0.00000000 0.00000000
32360.00000 0.00093128 -0.00026480 0.00008286 0.00000000 0.00000000 0.00000000
9145.00000000 0.00392860 -0.00111895 0.00034926 0.00000000 0.00000000 0.00000000
2970.00000000 0.01420640 -0.00408276 0.00127976 0.00000000 0.00000000 0.00000000
1064.00000000 0.04481140 -0.01312160 0.00410365 0.00000000 0.00000000 0.00000000
410.80000000 0.12100100 -0.03728550 0.01177890 0.00000000 0.00000000 0.00000000
168.00000000 0.26057900 -0.08947090 0.02838680 0.00000000 0.00000000 0.00000000
71.99000000 0.38136400 -0.16805400 0.05524060 0.00000000 0.00000000 0.00000000
31.67000000 0.27605800 -0.17959400 0.06074920 0.00000000 0.00000000 0.00000000
12.89000000 0.05051790 0.10295300 -0.03620120 0.00000000 0.00000000 0.00000000
5.92900000 -0.00359866 0.56263000 -0.27539800 0.00000000 0.00000000 0.00000000
2.67800000 0.00218798 0.45035500 -0.36284500 0.00000000 0.00000000 0.00000000
0.94160000 -0.00086236 0.04606070 0.27311800 1.00000000 0.00000000 0.00000000
0.42390000 0.00040523 -0.00603691 0.68289900 0.00000000 1.00000000 0.00000000
0.17140000 -0.00011616 0.00188744 0.28341700 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
11 5 0
1890.00000000 0.00049575 -0.00013886 0.00000000 0.00000000 0.00000000
447.80000000 0.00425172 -0.00118870 0.00000000 0.00000000 0.00000000
144.60000000 0.02232770 -0.00632553 0.00000000 0.00000000 0.00000000
54.46000000 0.08308780 -0.02388130 0.00000000 0.00000000 0.00000000
22.51000000 0.21711000 -0.06492380 0.00000000 0.00000000 0.00000000
9.77400000 0.37450700 -0.11544400 0.00000000 0.00000000 0.00000000
4.36800000 0.36644500 -0.12365100 0.00000000 0.00000000 0.00000000
1.95900000 0.12924500 0.06490550 0.00000000 0.00000000 0.00000000
0.82600000 0.00692249 0.40363300 1.00000000 0.00000000 0.00000000
0.32970000 0.00083615 0.49059200 0.00000000 1.00000000 0.00000000
0.12420000 -0.00015267 0.20852800 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
4 4 0
6.31500000 1.00000000 0.00000000 0.00000000 0.00000000
1.56200000 0.00000000 1.00000000 0.00000000 0.00000000
0.71500000 0.00000000 0.00000000 1.00000000 0.00000000
0.29700000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
2 2 0
0.54300000 1.00000000 0.00000000
1.32500000 0.00000000 1.00000000
$ G-TYPE FUNCTIONS
1 1 0
1.00700000 1.00000000
|
