1$Basis = 6-311+G*
2
3$Elements supported
4$H He Li Be B C N O F Ne
5$
6$ REFERENCE
7$ Elements                             References
8$ --------                             ----------
9$H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
10$            J. Chem. Phys. 72, 650 (1980)
11$Na - Ar:    A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
12$K  - Ca:    J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
13$            J. Chem. Phys. 107, 5016 (1997).
14$Ga - Kr:    L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
15$            R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
16$I      :    M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
17$            103, 1878 (1995)
18$
19$  Polarization functions
20$Elements                             References
21$--------                             ----------
22$Li - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople,
23$         J. Chem. Phys. 72, 650 (1980).
24$K  - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
25$         J. Chem. Phys. 107, 5016 (1997).
26$Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, R. C.
27$         Binning, Jr., L. Radom, J. Chem. Phys. 103, 6104 (1995)
28$
29$  Diffuse functions
30$Elements                             Reference
31$--------                             ----------
32$ H, Li-Cl: T. Clark, J. Chandrasekhar, G.W. Spitznagel and P.V.R. Schleyer,
33$           J. Comp. Chem. 4, 294 (1983).
34$
35a 1
36$ HYDROGEN     (5s) -> [3s]
37$ HYDROGEN     (1p)
38$ HYDROGEN     (Diffuse s)
39$ S-TYPE FUNCTIONS
40    5    3    0
41     33.8650000  0.02549380  0.00000000  0.00000000
42      5.0947900  0.19037300  0.00000000  0.00000000
43      1.1587900  0.85216100  0.00000000  0.00000000
44      0.3258400  0.00000000  1.00000000  0.00000000
45      0.1027410  0.00000000  0.00000000  1.00000000
46a 2
47$ HELIUM       (5s) -> [3s]
48$ HELIUM       (1p)
49$ S-TYPE FUNCTIONS
50    5    3    0
51     98.1243000  0.02874520  0.00000000  0.00000000
52     14.7689000  0.20806100  0.00000000  0.00000000
53      3.3188300  0.83763500  0.00000000  0.00000000
54      0.8740470  0.00000000  1.00000000  0.00000000
55      0.2445640  0.00000000  0.00000000  1.00000000
56$ P-TYPE FUNCTIONS
57    1    1    0
58      0.7500000  1.00000000
59a 3
60$ LITHIUM      (11s,5p) -> [4s,3p]
61$ LITHIUM      (1d)
62$ LITHIUM      (Diffuse sp)
63$ S-TYPE FUNCTIONS
64   12    5    0
65    900.4600000  0.00228704  0.00000000  0.00000000  0.00000000  0.00000000
66    134.4330000  0.01763500  0.00000000  0.00000000  0.00000000  0.00000000
67     30.4365000  0.08734340  0.00000000  0.00000000  0.00000000  0.00000000
68      8.6263900  0.28097700  0.00000000  0.00000000  0.00000000  0.00000000
69      2.4833200  0.65874100  0.00000000  0.00000000  0.00000000  0.00000000
70      0.3031790  0.11871200  0.00000000  0.00000000  0.00000000  0.00000000
71      4.8689000  0.00000000  0.09332930  0.00000000  0.00000000  0.00000000
72      0.8569240  0.00000000  0.94304500  0.00000000  0.00000000  0.00000000
73      0.2432270  0.00000000 -0.00279827  0.00000000  0.00000000  0.00000000
74      0.0635070  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
75      0.0243683  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
76      0.0074000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
77$ P-TYPE FUNCTIONS
78    6    4    0
79      4.8689000  0.03276610  0.00000000  0.00000000  0.00000000
80      0.8569240  0.15979200  0.00000000  0.00000000  0.00000000
81      0.2432270  0.88566700  0.00000000  0.00000000  0.00000000
82      0.0635070  0.00000000  1.00000000  0.00000000  0.00000000
83      0.0243683  0.00000000  0.00000000  1.00000000  0.00000000
84      0.0074000  0.00000000  0.00000000  0.00000000  1.00000000
85$ D-TYPE FUNCTIONS
86    1    1    0
87      0.2000000  1.00000000
88a 4
89$ BERYLLIUM    (11s,5p) -> [4s,3p]
90$ BERYLLIUM    (1d)
91$ BERYLLIUM    (Diffuse sp)
92$ S-TYPE FUNCTIONS
93   12    5    0
94   1682.8000000  0.00228574  0.00000000  0.00000000  0.00000000  0.00000000
95    251.7150000  0.01759380  0.00000000  0.00000000  0.00000000  0.00000000
96     57.4116000  0.08633150  0.00000000  0.00000000  0.00000000  0.00000000
97     16.5171000  0.28183500  0.00000000  0.00000000  0.00000000  0.00000000
98      4.8536400  0.64059400  0.00000000  0.00000000  0.00000000  0.00000000
99      0.6268630  0.14446700  0.00000000  0.00000000  0.00000000  0.00000000
100      8.3093800  0.00000000  0.10862100  0.00000000  0.00000000  0.00000000
101      1.7407500  0.00000000  0.92730100  0.00000000  0.00000000  0.00000000
102      0.4858160  0.00000000 -0.00297169  0.00000000  0.00000000  0.00000000
103      0.1636130  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
104      0.0567285  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
105      0.0207000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
106$ P-TYPE FUNCTIONS
107    6    4    0
108      8.3093800  0.03613440  0.00000000  0.00000000  0.00000000
109      1.7407500  0.21695800  0.00000000  0.00000000  0.00000000
110      0.4858160  0.84183900  0.00000000  0.00000000  0.00000000
111      0.1636130  0.00000000  1.00000000  0.00000000  0.00000000
112      0.0567285  0.00000000  0.00000000  1.00000000  0.00000000
113      0.0207000  0.00000000  0.00000000  0.00000000  1.00000000
114$ D-TYPE FUNCTIONS
115    1    1    0
116      0.2550000  1.00000000
117a 5
118$ BORON        (11s,5p) -> [4s,3p]
119$ BORON        (1d)
120$ BORON        (Diffuse sp)
121$ S-TYPE FUNCTIONS
122   12    5    0
123   2858.8900000  0.00215375  0.00000000  0.00000000  0.00000000  0.00000000
124    428.1400000  0.01658230  0.00000000  0.00000000  0.00000000  0.00000000
125     97.5282000  0.08218700  0.00000000  0.00000000  0.00000000  0.00000000
126     27.9693000  0.27661800  0.00000000  0.00000000  0.00000000  0.00000000
127      8.2157700  0.62931600  0.00000000  0.00000000  0.00000000  0.00000000
128      1.1127800  0.17377000  0.00000000  0.00000000  0.00000000  0.00000000
129     13.2415000  0.00000000  0.11744300  0.00000000  0.00000000  0.00000000
130      3.0016600  0.00000000  0.91800200  0.00000000  0.00000000  0.00000000
131      0.9128560  0.00000000 -0.00265105  0.00000000  0.00000000  0.00000000
132      0.3154540  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
133      0.0988563  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
134      0.0315000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
135$ P-TYPE FUNCTIONS
136    6    4    0
137     13.2415000  0.04181000  0.00000000  0.00000000  0.00000000
138      3.0016600  0.23657500  0.00000000  0.00000000  0.00000000
139      0.9128560  0.81621400  0.00000000  0.00000000  0.00000000
140      0.3154540  0.00000000  1.00000000  0.00000000  0.00000000
141      0.0988563  0.00000000  0.00000000  1.00000000  0.00000000
142      0.0315000  0.00000000  0.00000000  0.00000000  1.00000000
143$ D-TYPE FUNCTIONS
144    1    1    0
145      0.4010000  1.00000000
146a 6
147$ CARBON       (11s,5p) -> [4s,3p]
148$ CARBON       (1d)
149$ CARBON       (Diffuse sp)
150$ S-TYPE FUNCTIONS
151   12    5    0
152   4563.2400000  0.00196665  0.00000000  0.00000000  0.00000000  0.00000000
153    682.0240000  0.01523060  0.00000000  0.00000000  0.00000000  0.00000000
154    154.9730000  0.07612690  0.00000000  0.00000000  0.00000000  0.00000000
155     44.4553000  0.26080100  0.00000000  0.00000000  0.00000000  0.00000000
156     13.0290000  0.61646200  0.00000000  0.00000000  0.00000000  0.00000000
157      1.8277300  0.22100600  0.00000000  0.00000000  0.00000000  0.00000000
158     20.9642000  0.00000000  0.11466000  0.00000000  0.00000000  0.00000000
159      4.8033100  0.00000000  0.91999900  0.00000000  0.00000000  0.00000000
160      1.4593300  0.00000000 -0.00303068  0.00000000  0.00000000  0.00000000
161      0.4834560  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
162      0.1455850  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
163      0.0438000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
164$ P-TYPE FUNCTIONS
165    6    4    0
166     20.9642000  0.04024870  0.00000000  0.00000000  0.00000000
167      4.8033100  0.23759400  0.00000000  0.00000000  0.00000000
168      1.4593300  0.81585400  0.00000000  0.00000000  0.00000000
169      0.4834560  0.00000000  1.00000000  0.00000000  0.00000000
170      0.1455850  0.00000000  0.00000000  1.00000000  0.00000000
171      0.0438000  0.00000000  0.00000000  0.00000000  1.00000000
172$ D-TYPE FUNCTIONS
173    1    1    0
174      0.6260000  1.00000000
175a 7
176$ NITROGEN     (11s,5p) -> [4s,3p]
177$ NITROGEN     (1d)
178$ NITROGEN     (Diffuse sp)
179$ S-TYPE FUNCTIONS
180   12    5    0
181   6293.4800000  0.00196979  0.00000000  0.00000000  0.00000000  0.00000000
182    949.0440000  0.01496130  0.00000000  0.00000000  0.00000000  0.00000000
183    218.7760000  0.07350060  0.00000000  0.00000000  0.00000000  0.00000000
184     63.6916000  0.24893700  0.00000000  0.00000000  0.00000000  0.00000000
185     18.8282000  0.60246000  0.00000000  0.00000000  0.00000000  0.00000000
186      2.7202300  0.25620200  0.00000000  0.00000000  0.00000000  0.00000000
187     30.6331000  0.00000000  0.11190600  0.00000000  0.00000000  0.00000000
188      7.0261400  0.00000000  0.92166600  0.00000000  0.00000000  0.00000000
189      2.1120500  0.00000000 -0.00256919  0.00000000  0.00000000  0.00000000
190      0.6840090  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
191      0.2008780  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
192      0.0639000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
193$ P-TYPE FUNCTIONS
194    6    4    0
195     30.6331000  0.03831190  0.00000000  0.00000000  0.00000000
196      7.0261400  0.23740300  0.00000000  0.00000000  0.00000000
197      2.1120500  0.81759200  0.00000000  0.00000000  0.00000000
198      0.6840090  0.00000000  1.00000000  0.00000000  0.00000000
199      0.2008780  0.00000000  0.00000000  1.00000000  0.00000000
200      0.0639000  0.00000000  0.00000000  0.00000000  1.00000000
201$ D-TYPE FUNCTIONS
202    1    1    0
203      0.9130000  1.00000000
204a 8
205$ OXYGEN       (11s,5p) -> [4s,3p]
206$ OXYGEN       (1d)
207$ OXYGEN       (Diffuse sp)
208$ S-TYPE FUNCTIONS
209   12    5    0
210   8588.5000000  0.00189515  0.00000000  0.00000000  0.00000000  0.00000000
211   1297.2300000  0.01438590  0.00000000  0.00000000  0.00000000  0.00000000
212    299.2960000  0.07073200  0.00000000  0.00000000  0.00000000  0.00000000
213     87.3771000  0.24000100  0.00000000  0.00000000  0.00000000  0.00000000
214     25.6789000  0.59479700  0.00000000  0.00000000  0.00000000  0.00000000
215      3.7400400  0.28080200  0.00000000  0.00000000  0.00000000  0.00000000
216     42.1175000  0.00000000  0.11388900  0.00000000  0.00000000  0.00000000
217      9.6283700  0.00000000  0.92081100  0.00000000  0.00000000  0.00000000
218      2.8533200  0.00000000 -0.00327447  0.00000000  0.00000000  0.00000000
219      0.9056610  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
220      0.2556110  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
221      0.0845000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
222$ P-TYPE FUNCTIONS
223    6    4    0
224     42.1175000  0.03651140  0.00000000  0.00000000  0.00000000
225      9.6283700  0.23715300  0.00000000  0.00000000  0.00000000
226      2.8533200  0.81970200  0.00000000  0.00000000  0.00000000
227      0.9056610  0.00000000  1.00000000  0.00000000  0.00000000
228      0.2556110  0.00000000  0.00000000  1.00000000  0.00000000
229      0.0845000  0.00000000  0.00000000  0.00000000  1.00000000
230$ D-TYPE FUNCTIONS
231    1    1    0
232      1.2920000  1.00000000
233a 9
234$ FLUORINE     (11s,5p) -> [4s,3p]
235$ FLUORINE     (1d)
236$ FLUORINE     (Diffuse sp)
237$ S-TYPE FUNCTIONS
238   12    5    0
239  11427.1000000  0.00180093  0.00000000  0.00000000  0.00000000  0.00000000
240   1722.3500000  0.01374190  0.00000000  0.00000000  0.00000000  0.00000000
241    395.7460000  0.06813340  0.00000000  0.00000000  0.00000000  0.00000000
242    115.1390000  0.23332500  0.00000000  0.00000000  0.00000000  0.00000000
243     33.6026000  0.58908600  0.00000000  0.00000000  0.00000000  0.00000000
244      4.9190100  0.29950500  0.00000000  0.00000000  0.00000000  0.00000000
245     55.4441000  0.00000000  0.11453600  0.00000000  0.00000000  0.00000000
246     12.6323000  0.00000000  0.92051200  0.00000000  0.00000000  0.00000000
247      3.7175600  0.00000000 -0.00337804  0.00000000  0.00000000  0.00000000
248      1.1654500  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
249      0.3218920  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
250      0.1076000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
251$ P-TYPE FUNCTIONS
252    6    4    0
253     55.4441000  0.03546090  0.00000000  0.00000000  0.00000000
254     12.6323000  0.23745100  0.00000000  0.00000000  0.00000000
255      3.7175600  0.82045800  0.00000000  0.00000000  0.00000000
256      1.1654500  0.00000000  1.00000000  0.00000000  0.00000000
257      0.3218920  0.00000000  0.00000000  1.00000000  0.00000000
258      0.1076000  0.00000000  0.00000000  0.00000000  1.00000000
259$ D-TYPE FUNCTIONS
260    1    1    0
261      1.7500000  1.00000000
262a 10
263$ NEON         (11s,5p) -> [4s,3p]
264$ NEON         (1d)
265$ S-TYPE FUNCTIONS
266   11    4    0
267  13995.7000000  0.00183276  0.00000000  0.00000000  0.00000000
268   2117.1000000  0.01388270  0.00000000  0.00000000  0.00000000
269    490.4250000  0.06806870  0.00000000  0.00000000  0.00000000
270    143.8330000  0.23132800  0.00000000  0.00000000  0.00000000
271     41.9265000  0.58589000  0.00000000  0.00000000  0.00000000
272      6.1568400  0.30588300  0.00000000  0.00000000  0.00000000
273     69.1211000  0.00000000  0.01191490  0.00000000  0.00000000
274     15.8350000  0.00000000  0.91737500  0.00000000  0.00000000
275      4.6732600  0.00000000 -0.00405839  0.00000000  0.00000000
276      1.4575600  0.00000000  0.00000000  1.00000000  0.00000000
277      0.3970570  0.00000000  0.00000000  0.00000000  1.00000000
278$ P-TYPE FUNCTIONS
279    5    3    0
280     69.1211000  0.03565740  0.00000000  0.00000000
281     15.8350000  0.23947700  0.00000000  0.00000000
282      4.6732600  0.81846100  0.00000000  0.00000000
283      1.4575600  0.00000000  1.00000000  0.00000000
284      0.3970570  0.00000000  0.00000000  1.00000000
285$ D-TYPE FUNCTIONS
286    1    1    0
287      2.3040000  1.00000000
288
289
290
291