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  • Committer: Package Import Robot
  • Author(s): Michael Banck, Daniel Leidert, Andreas Tille, Michael Banck
  • Date: 2013-07-04 12:14:55 UTC
  • mfrom: (1.1.2)
  • Revision ID: package-import@ubuntu.com-20130704121455-5tvsx2qabor3nrui
Tags: 6.3-1
* New upstream release.
* Fixes anisotropic properties (Closes: #696361).
* New features include:
  + Multi-reference coupled cluster (MRCC) approaches
  + Hybrid DFT calculations with short-range HF 
  + New density-functionals including Minnesota (M08, M11) and HSE hybrid
    functionals
  + X-ray absorption spectroscopy (XAS) with TDDFT
  + Analytical gradients for the COSMO solvation model
  + Transition densities from TDDFT 
  + DFT+U and Electron-Transfer (ET) methods for plane wave calculations
  + Exploitation of space group symmetry in plane wave geometry optimizations
  + Local density of states (LDOS) collective variable added to Metadynamics
  + Various new XC functionals added for plane wave calculations, including
    hybrid and range-corrected ones
  + Electric field gradients with relativistic corrections 
  + Nudged Elastic Band optimization method
  + Updated basis sets and ECPs 

[ Daniel Leidert ]
* debian/watch: Fixed.

[ Andreas Tille ]
* debian/upstream: References

[ Michael Banck ]
* debian/upstream (Name): New field.
* debian/patches/02_makefile_flags.patch: Refreshed.
* debian/patches/06_statfs_kfreebsd.patch: Likewise.
* debian/patches/07_ga_target_force_linux.patch: Likewise.
* debian/patches/05_avoid_inline_assembler.patch: Removed, no longer needed.
* debian/patches/09_backported_6.1.1_fixes.patch: Likewise.
* debian/control (Build-Depends): Added gfortran-4.7 and gcc-4.7.
* debian/patches/10_force_gcc-4.7.patch: New patch, explicitly sets
  gfortran-4.7 and gcc-4.7, fixes test suite hang with gcc-4.8 (Closes:
  #701328, #713262).
* debian/testsuite: Added tests for COSMO analytical gradients and MRCC.
* debian/rules (MRCC_METHODS): New variable, required to enable MRCC methods.

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Lines of Context:
 
1
#  MG3S  EMSL  Basis Set Exchange Library  3/15/13 10:18 AM
 
2
# Elements                             References
 
3
# --------                             ----------
 
4
# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar: Lynch, B.J.; Zhao, Y.; Truhlar, D.G., Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory, J. Phys. Chem. A 107, 1384-1388 (2003).
 
5
 
6
 
 
7
 
 
8
 
 
9
basis "H_MG3S" SPHERICAL
 
10
H    S
 
11
      3.386500000000E+01            2.549380000000E-02      
 
12
      5.094790000000E+00            1.903730000000E-01      
 
13
      1.158790000000E+00            8.521610000000E-01      
 
14
H    S
 
15
      3.258400000000E-01            1.0000000        
 
16
H    S
 
17
      1.027410000000E-01            1.0000000        
 
18
H    P
 
19
      1.500000000000E+00            1.0000000        
 
20
H    P
 
21
      3.750000000000E-01            1.0000000        
 
22
end
 
23
basis "He_MG3S" SPHERICAL
 
24
He    S
 
25
      9.812430000000E+01            2.874520000000E-02      
 
26
      1.476890000000E+01            2.080610000000E-01      
 
27
      3.318830000000E+00            8.376350000000E-01      
 
28
He    S
 
29
      8.740470000000E-01            1.0000000        
 
30
He    S
 
31
      2.445640000000E-01            1.0000000        
 
32
He    S
 
33
      8.600000000000E-02            1.0000000        
 
34
He    P
 
35
      1.500000000000E+00            1.0000000        
 
36
He    P
 
37
      3.750000000000E-01            1.0000000        
 
38
end
 
39
basis "Li_MG3S" SPHERICAL
 
40
Li    S
 
41
      9.004600000000E+02            2.287040000000E-03      
 
42
      1.344330000000E+02            1.763500000000E-02      
 
43
      3.043650000000E+01            8.734340000000E-02      
 
44
      8.626390000000E+00            2.809770000000E-01      
 
45
      2.483320000000E+00            6.587410000000E-01      
 
46
      3.031790000000E-01            1.187120000000E-01      
 
47
Li    S
 
48
      4.868900000000E+00            9.332930000000E-02      
 
49
      8.569240000000E-01            9.430450000000E-01      
 
50
      2.432270000000E-01           -2.798270000000E-01      
 
51
Li    S
 
52
      6.350700000000E-02            1.0000000        
 
53
Li    S
 
54
      2.436830000000E-02            1.0000000        
 
55
Li    S
 
56
      7.400000000000E-03            1.0000000        
 
57
Li    P
 
58
      4.868900000000E+00            3.276610000000E-02      
 
59
      8.569240000000E-01            1.597920000000E-01      
 
60
      2.432270000000E-01            8.856670000000E-01      
 
61
Li    P
 
62
      6.350700000000E-02            1.0000000        
 
63
Li    P
 
64
      2.436830000000E-02            1.0000000        
 
65
Li    P
 
66
      7.400000000000E-03            1.0000000        
 
67
Li    D
 
68
      4.000000000000E-01            1.0000000        
 
69
Li    D
 
70
      1.000000000000E-01            1.0000000        
 
71
Li    F
 
72
      1.500000000000E-01            1.0000000        
 
73
end
 
74
basis "Be_MG3S" SPHERICAL
 
75
Be    S
 
76
      1.682800000000E+03            2.285740000000E-03      
 
77
      2.517150000000E+02            1.759380000000E-02      
 
78
      5.741160000000E+01            8.633150000000E-02      
 
79
      1.651710000000E+01            2.818350000000E-01      
 
80
      4.853640000000E+00            6.405940000000E-01      
 
81
      6.268630000000E-01            1.444670000000E-01      
 
82
Be    S
 
83
      8.093800000000E+00            1.086210000000E-01      
 
84
      1.740750000000E+00            9.273010000000E-01      
 
85
      4.858160000000E-01           -2.971690000000E-01      
 
86
Be    S
 
87
      1.636130000000E-01            1.0000000        
 
88
Be    S
 
89
      5.672850000000E-02            1.0000000        
 
90
Be    S
 
91
      2.070000000000E-02            1.0000000        
 
92
Be    P
 
93
      8.093800000000E+00            3.613440000000E-02      
 
94
      1.740750000000E+00            2.169580000000E-01      
 
95
      4.858160000000E-01            8.418390000000E-01      
 
96
Be    P
 
97
      1.636130000000E-01            1.0000000        
 
98
Be    P
 
99
      5.672850000000E-02            1.0000000        
 
100
Be    P
 
101
      2.070000000000E-02            1.0000000        
 
102
Be    D
 
103
      5.100000000000E-01            1.0000000        
 
104
Be    D
 
105
      1.275000000000E-01            1.0000000        
 
106
Be    F
 
107
      2.600000000000E-01            1.0000000        
 
108
end
 
109
basis "B_MG3S" SPHERICAL
 
110
B    S
 
111
      2.858890000000E+03            2.153750000000E-03      
 
112
      4.281400000000E+02            1.658230000000E-02      
 
113
      9.752820000000E+01            8.218700000000E-02      
 
114
      2.796930000000E+01            2.766180000000E-01      
 
115
      8.215770000000E+00            6.293160000000E-01      
 
116
      1.112780000000E+00            1.737700000000E-01      
 
117
B    S
 
118
      1.324150000000E+01            1.174430000000E-01      
 
119
      3.001660000000E+00            9.180020000000E-01      
 
120
      9.128560000000E-01           -2.651050000000E-03      
 
121
B    S
 
122
      3.154540000000E-01            1.0000000        
 
123
B    S
 
124
      9.885630000000E-02            1.0000000        
 
125
B    S
 
126
      3.150000000000E-02            1.0000000        
 
127
B    P
 
128
      1.324150000000E+01            4.181000000000E-02      
 
129
      3.001660000000E+00            2.365750000000E-01      
 
130
      9.128560000000E-01            8.162140000000E-01      
 
131
B    P
 
132
      3.154540000000E-01            1.0000000        
 
133
B    P
 
134
      9.885630000000E-02            1.0000000        
 
135
B    P
 
136
      3.150000000000E-02            1.0000000        
 
137
B    D
 
138
      8.020000000000E-01            1.0000000        
 
139
B    D
 
140
      2.005000000000E-01            1.0000000        
 
141
B    F
 
142
      5.000000000000E-01            1.0000000        
 
143
end
 
144
basis "C_MG3S" SPHERICAL
 
145
C    S
 
146
      4.563240000000E+03            1.966650000000E-03      
 
147
      6.820240000000E+02            1.523060000000E-02      
 
148
      1.549730000000E+02            7.612690000000E-02      
 
149
      4.445530000000E+01            2.608010000000E-01      
 
150
      1.302900000000E+01            6.164620000000E-01      
 
151
      1.827730000000E+00            2.210060000000E-01      
 
152
C    S
 
153
      2.096420000000E+01            1.146600000000E-01      
 
154
      4.803310000000E+00            9.199990000000E-01      
 
155
      1.459330000000E+00           -3.030680000000E-03      
 
156
C    S
 
157
      4.834560000000E-01            1.0000000        
 
158
C    S
 
159
      1.455850000000E-01            1.0000000        
 
160
C    S
 
161
      4.380000000000E-02            1.0000000        
 
162
C    P
 
163
      2.096420000000E+01            4.024870000000E-02      
 
164
      4.803310000000E+00            2.375940000000E-01      
 
165
      1.459330000000E+00            8.158540000000E-01      
 
166
C    P
 
167
      4.834560000000E-01            1.0000000        
 
168
C    P
 
169
      1.455850000000E-01            1.0000000        
 
170
C    P
 
171
      4.380000000000E-02            1.0000000        
 
172
C    D
 
173
      1.252000000000E+00            1.0000000        
 
174
C    D
 
175
      3.130000000000E-01            1.0000000        
 
176
C    F
 
177
      8.000000000000E-01            1.0000000        
 
178
end
 
179
basis "N_MG3S" SPHERICAL
 
180
N    S
 
181
      6.293480000000E+03            1.969790000000E-03      
 
182
      9.490440000000E+02            1.496130000000E-02      
 
183
      2.187760000000E+02            7.350060000000E-02      
 
184
      6.369160000000E+01            2.489370000000E-01      
 
185
      1.882820000000E+01            6.024600000000E-01      
 
186
      2.720230000000E+00            2.562020000000E-01      
 
187
N    S
 
188
      3.063310000000E+01            1.119060000000E-01      
 
189
      7.026140000000E+00            9.216660000000E-01      
 
190
      2.112050000000E+00           -2.569190000000E-03      
 
191
N    S
 
192
      6.840090000000E-01            1.0000000        
 
193
N    S
 
194
      2.008780000000E-01            1.0000000        
 
195
N    S
 
196
      6.390000000000E-02            1.0000000        
 
197
N    P
 
198
      3.063310000000E+01            3.831190000000E-02      
 
199
      7.026140000000E+00            2.374030000000E-01      
 
200
      2.112050000000E+00            8.175920000000E-01      
 
201
N    P
 
202
      6.840090000000E-01            1.0000000        
 
203
N    P
 
204
      2.008780000000E-01            1.0000000        
 
205
N    P
 
206
      6.390000000000E-02            1.0000000        
 
207
N    D
 
208
      1.826000000000E+00            1.0000000        
 
209
N    D
 
210
      4.565000000000E-01            1.0000000        
 
211
N    F
 
212
      1.000000000000E+00            1.0000000        
 
213
end
 
214
basis "O_MG3S" SPHERICAL
 
215
O    S
 
216
      8.588500000000E+03            1.895150000000E-03      
 
217
      1.297230000000E+03            1.438590000000E-02      
 
218
      2.992960000000E+02            7.073200000000E-02      
 
219
      8.737710000000E+01            2.400010000000E-01      
 
220
      2.567890000000E+01            5.947970000000E-01      
 
221
      3.740040000000E+00            2.808020000000E-01      
 
222
O    S
 
223
      4.211750000000E+01            1.138890000000E-01      
 
224
      9.628370000000E+00            9.208110000000E-01      
 
225
      2.853320000000E+00           -3.274470000000E-03      
 
226
O    S
 
227
      9.056610000000E-01            1.0000000        
 
228
O    S
 
229
      2.556110000000E-01            1.0000000        
 
230
O    S
 
231
      8.450000000000E-02            1.0000000        
 
232
O    P
 
233
      4.211750000000E+01            3.651140000000E-02      
 
234
      9.628370000000E+00            2.371530000000E-01      
 
235
      2.853320000000E+00            8.197020000000E-01      
 
236
O    P
 
237
      9.056610000000E-01            1.0000000        
 
238
O    P
 
239
      2.556110000000E-01            1.0000000        
 
240
O    P
 
241
      8.450000000000E-02            1.0000000        
 
242
O    D
 
243
      2.584000000000E+00            1.0000000        
 
244
O    D
 
245
      6.460000000000E-01            1.0000000        
 
246
O    F
 
247
      1.400000000000E+00            1.0000000        
 
248
end
 
249
basis "F_MG3S" SPHERICAL
 
250
F    S
 
251
      1.142710000000E+04            1.800930000000E-03      
 
252
      1.722350000000E+03            1.374190000000E-02      
 
253
      3.957460000000E+02            6.813340000000E-02      
 
254
      1.151390000000E+02            2.333250000000E-01      
 
255
      3.360260000000E+01            5.890860000000E-01      
 
256
      4.919010000000E+00            2.995050000000E-01      
 
257
F    S
 
258
      5.544410000000E+01            1.145360000000E-01      
 
259
      1.263230000000E+01            9.205120000000E-01      
 
260
      3.717560000000E+00           -3.378040000000E-03      
 
261
F    S
 
262
      1.165450000000E+00            1.0000000        
 
263
F    S
 
264
      3.218920000000E-01            1.0000000        
 
265
F    S
 
266
      1.076000000000E-01            1.0000000        
 
267
F    P
 
268
      5.544410000000E+01            3.546090000000E-02      
 
269
      1.263230000000E+01            2.374510000000E-01      
 
270
      3.717560000000E+00            8.204580000000E-01      
 
271
F    P
 
272
      1.165450000000E+00            1.0000000        
 
273
F    P
 
274
      3.218920000000E-01            1.0000000        
 
275
F    P
 
276
      1.076000000000E-01            1.0000000        
 
277
F    D
 
278
      3.500000000000E+00            1.0000000        
 
279
F    D
 
280
      8.750000000000E-01            1.0000000        
 
281
F    F
 
282
      1.850000000000E+00            1.0000000        
 
283
end
 
284
basis "Ne_MG3S" SPHERICAL
 
285
Ne    S
 
286
      1.399570000000E+04            1.832760000000E-03      
 
287
      2.117100000000E+03            1.388270000000E-02      
 
288
      4.904250000000E+02            6.806870000000E-02      
 
289
      1.438330000000E+02            2.313280000000E-01      
 
290
      4.192650000000E+01            5.858900000000E-01      
 
291
      6.156840000000E+00            3.058830000000E-01      
 
292
Ne    S
 
293
      6.912110000000E+01            1.191490000000E-01      
 
294
      1.583500000000E+01            9.173750000000E-01      
 
295
      4.673260000000E+00           -4.058390000000E-03      
 
296
Ne    S
 
297
      1.457560000000E+00            1.0000000        
 
298
Ne    S
 
299
      3.970570000000E-01            1.0000000        
 
300
Ne    S
 
301
      1.300000000000E-01            1.0000000        
 
302
Ne    P
 
303
      6.912110000000E+01            3.565740000000E-02      
 
304
      1.583500000000E+01            2.394770000000E-01      
 
305
      4.673260000000E+00            8.184610000000E-01      
 
306
Ne    P
 
307
      1.457560000000E+00            1.0000000        
 
308
Ne    P
 
309
      3.970570000000E-01            1.0000000        
 
310
Ne    P
 
311
      1.300000000000E-01            1.0000000        
 
312
Ne    D
 
313
      4.608000000000E+00            1.0000000        
 
314
Ne    D
 
315
      1.152000000000E+00            1.0000000        
 
316
Ne    F
 
317
      2.500000000000E+00            1.0000000        
 
318
end
 
319
basis "Na_MG3S" SPHERICAL
 
320
Na    S
 
321
      3.616640000000E+04            1.032000000000E-03      
 
322
      5.372580000000E+03            8.071000000000E-03      
 
323
      1.213210000000E+03            4.212900000000E-02      
 
324
      3.396230000000E+02            1.697890000000E-01      
 
325
      1.095530000000E+02            5.146210000000E-01      
 
326
      3.877730000000E+01            3.798170000000E-01      
 
327
Na    S
 
328
      3.877730000000E+01            3.747620000000E-01      
 
329
      1.457590000000E+01            5.757690000000E-01      
 
330
      5.269930000000E+00            1.129330000000E-01      
 
331
Na    S
 
332
      1.827770000000E+00            1.0000000        
 
333
Na    S
 
334
      6.199480000000E-01            1.0000000        
 
335
Na    S
 
336
      5.724000000000E-02            1.0000000        
 
337
Na    S
 
338
      2.404800000000E-02            1.0000000        
 
339
Na    S
 
340
      7.600000000000E-03            1.0000000        
 
341
Na    P
 
342
      1.446450000000E+02            1.148500000000E-02      
 
343
      3.390740000000E+01            8.238300000000E-02      
 
344
      1.062850000000E+01            3.196580000000E-01      
 
345
      3.823890000000E+00            7.012950000000E-01      
 
346
Na    P
 
347
      1.444290000000E+00            6.385060000000E-01      
 
348
      5.526210000000E-01            4.253650000000E-01      
 
349
Na    P
 
350
      1.887200000000E-01            1.0000000        
 
351
Na    P
 
352
      4.650100000000E-02            1.0000000        
 
353
Na    P
 
354
      1.628500000000E-02            1.0000000        
 
355
Na    P
 
356
      7.600000000000E-03            1.0000000        
 
357
Na    D
 
358
      7.000000000000E-01            1.0000000        
 
359
Na    D
 
360
      1.750000000000E-01            1.0000000        
 
361
Na    D
 
362
      4.375000000000E-02            1.0000000        
 
363
Na    F
 
364
      3.000000000000E-01            1.0000000        
 
365
Na    F
 
366
      7.500000000000E-02            1.0000000        
 
367
end
 
368
basis "Mg_MG3S" SPHERICAL
 
369
Mg    S
 
370
      4.386650000000E+04            9.180000000000E-04      
 
371
      6.605370000000E+03            7.047000000000E-03      
 
372
      1.513260000000E+03            3.594100000000E-02      
 
373
      4.323170000000E+02            1.414610000000E-01      
 
374
      1.421490000000E+02            4.267640000000E-01      
 
375
      5.139830000000E+01            4.979750000000E-01      
 
376
Mg    S
 
377
      5.139830000000E+01            2.513550000000E-01      
 
378
      1.991960000000E+01            6.186710000000E-01      
 
379
      8.024740000000E+00            1.884170000000E-01      
 
380
Mg    S
 
381
      2.508170000000E+00            1.0000000        
 
382
Mg    S
 
383
      8.715310000000E-01            1.0000000        
 
384
Mg    S
 
385
      1.081880000000E-01            1.0000000        
 
386
Mg    S
 
387
      4.013000000000E-02            1.0000000        
 
388
Mg    S
 
389
      1.460000000000E-02            1.0000000        
 
390
Mg    P
 
391
      1.938540000000E+02            1.018800000000E-02      
 
392
      4.544200000000E+01            7.536000000000E-02      
 
393
      1.418640000000E+01            3.074190000000E-01      
 
394
      5.057510000000E+00            7.175750000000E-01      
 
395
Mg    P
 
396
      1.888610000000E+00            6.673390000000E-01      
 
397
      7.226520000000E-01            3.946490000000E-01      
 
398
Mg    P
 
399
      2.364170000000E-01            1.0000000        
 
400
Mg    P
 
401
      9.335800000000E-02            1.0000000        
 
402
Mg    P
 
403
      3.480900000000E-02            1.0000000        
 
404
Mg    P
 
405
      1.460000000000E-02            1.0000000        
 
406
Mg    D
 
407
      7.000000000000E-01            1.0000000        
 
408
Mg    D
 
409
      1.750000000000E-01            1.0000000        
 
410
Mg    D
 
411
      4.375000000000E-02            1.0000000        
 
412
Mg    F
 
413
      4.000000000000E-01            1.0000000        
 
414
Mg    F
 
415
      1.000000000000E-01            1.0000000        
 
416
end
 
417
basis "Al_MG3S" SPHERICAL
 
418
Al    S
 
419
      5.486648900000E+04            8.390000000000E-04      
 
420
      8.211766500000E+03            6.527000000000E-03      
 
421
      1.866176100000E+03            3.366600000000E-02      
 
422
      5.311293400000E+02            1.329020000000E-01      
 
423
      1.751179700000E+02            4.012660000000E-01      
 
424
      6.400550000000E+01            5.313380000000E-01      
 
425
Al    S
 
426
      6.400550000000E+01            2.023050000000E-01      
 
427
      2.529250700000E+01            6.247900000000E-01      
 
428
      1.053491000000E+01            2.274390000000E-01      
 
429
Al    S
 
430
      3.206711000000E+00            1.0000000        
 
431
Al    S
 
432
      1.152555000000E+00            1.0000000        
 
433
Al    S
 
434
      1.766780000000E-01            1.0000000        
 
435
Al    S
 
436
      6.523700000000E-02            1.0000000        
 
437
Al    S
 
438
      3.180000000000E-02            1.0000000        
 
439
Al    P
 
440
      2.592836200000E+02            9.448000000000E-03      
 
441
      6.107687000000E+01            7.097400000000E-02      
 
442
      1.930323700000E+01            2.956360000000E-01      
 
443
      7.010882000000E+00            7.282190000000E-01      
 
444
Al    P
 
445
      2.673865000000E+00            6.444670000000E-01      
 
446
      1.036596000000E+00            4.174130000000E-01      
 
447
Al    P
 
448
      3.168190000000E-01            1.0000000        
 
449
Al    P
 
450
      1.142570000000E-01            1.0000000        
 
451
Al    P
 
452
      4.139700000000E-02            1.0000000        
 
453
Al    P
 
454
      3.180000000000E-02            1.0000000        
 
455
Al    D
 
456
      1.300000000000E+00            1.0000000        
 
457
Al    D
 
458
      3.250000000000E-01            1.0000000        
 
459
Al    D
 
460
      8.125000000000E-02            1.0000000        
 
461
Al    F
 
462
      5.000000000000E-01            1.0000000        
 
463
Al    F
 
464
      1.250000000000E-01            1.0000000        
 
465
end
 
466
basis "Si_MG3S" SPHERICAL
 
467
Si    S
 
468
      6.937923000000E+04            7.570000000000E-04      
 
469
      1.035494000000E+04            5.932000000000E-03      
 
470
      2.333879600000E+03            3.108800000000E-02      
 
471
      6.571429500000E+02            1.249670000000E-01      
 
472
      2.143011300000E+02            3.868970000000E-01      
 
473
      7.762916800000E+01            5.548880000000E-01      
 
474
Si    S
 
475
      7.762916800000E+01            1.778810000000E-01      
 
476
      3.063080700000E+01            6.277650000000E-01      
 
477
      1.280129500000E+01            2.476230000000E-01      
 
478
Si    S
 
479
      3.926866000000E+00            1.0000000        
 
480
Si    S
 
481
      1.452343000000E+00            1.0000000        
 
482
Si    S
 
483
      2.562340000000E-01            1.0000000        
 
484
Si    S
 
485
      9.427900000000E-02            1.0000000        
 
486
Si    S
 
487
      3.310000000000E-02            1.0000000        
 
488
Si    P
 
489
      3.354831900000E+02            8.866000000000E-03      
 
490
      7.890036600000E+01            6.829900000000E-02      
 
491
      2.498815000000E+01            2.909580000000E-01      
 
492
      9.219711000000E+00            7.321170000000E-01      
 
493
Si    P
 
494
      3.621140000000E+00            6.198790000000E-01      
 
495
      1.451310000000E+00            4.391480000000E-01      
 
496
Si    P
 
497
      5.049770000000E-01            1.0000000        
 
498
Si    P
 
499
      1.863170000000E-01            1.0000000        
 
500
Si    P
 
501
      6.543200000000E-02            1.0000000        
 
502
Si    P
 
503
      3.310000000000E-02            1.0000000        
 
504
Si    D
 
505
      1.800000000000E+00            1.0000000        
 
506
Si    D
 
507
      4.500000000000E-01            1.0000000        
 
508
Si    D
 
509
      1.125000000000E-01            1.0000000        
 
510
Si    F
 
511
      6.400000000000E-01            1.0000000        
 
512
Si    F
 
513
      1.600000000000E-01            1.0000000        
 
514
end
 
515
basis "P_MG3S" SPHERICAL
 
516
P    S
 
517
      7.749240000000E+04            7.869212000000E-04      
 
518
      1.160580000000E+04            6.108245000000E-03      
 
519
      2.645960000000E+03            3.139689000000E-02      
 
520
      7.549700000000E+02            1.242379000000E-01      
 
521
      2.487500000000E+02            3.811538000000E-01      
 
522
      9.115000000000E+01            5.595372000000E-01      
 
523
P    S
 
524
      9.115000000000E+01            1.641617000000E-01      
 
525
      3.622000000000E+01            6.259097000000E-01      
 
526
      1.521000000000E+01            2.620744000000E-01      
 
527
P    S
 
528
      4.710000000000E+00            1.0000000        
 
529
P    S
 
530
      1.780000000000E+00            1.0000000        
 
531
P    S
 
532
      3.400000000000E-01            1.0000000        
 
533
P    S
 
534
      1.200000000000E-01            1.0000000        
 
535
P    S
 
536
      3.480000000000E-02            1.0000000        
 
537
P    P
 
538
      3.848400000000E+02            8.967875000000E-03      
 
539
      9.055000000000E+01            6.904902000000E-02      
 
540
      2.880000000000E+01            2.928770000000E-01      
 
541
      1.068000000000E+01            7.292494000000E-01      
 
542
P    P
 
543
      4.250000000000E+00            6.325822000000E-01      
 
544
      1.740000000000E+00            4.232996000000E-01      
 
545
P    P
 
546
      5.900000000000E-01            1.0000000        
 
547
P    P
 
548
      2.200000000000E-01            1.0000000        
 
549
P    P
 
550
      8.000000000000E-02            1.0000000        
 
551
P    P
 
552
      3.480000000000E-02            1.0000000        
 
553
P    D
 
554
      2.200000000000E+00            1.0000000        
 
555
P    D
 
556
      5.500000000000E-01            1.0000000        
 
557
P    D
 
558
      1.375000000000E-01            1.0000000        
 
559
P    F
 
560
      9.000000000000E-01            1.0000000        
 
561
P    F
 
562
      2.250000000000E-01            1.0000000        
 
563
end
 
564
basis "S_MG3S" SPHERICAL
 
565
S    S
 
566
      9.341340000000E+04            7.420791000000E-04      
 
567
      1.396170000000E+04            5.787658000000E-03      
 
568
      3.169910000000E+03            2.994067000000E-02      
 
569
      9.024500000000E+02            1.189282000000E-01      
 
570
      2.971500000000E+02            3.681822000000E-01      
 
571
      1.087000000000E+02            5.776336000000E-01      
 
572
S    S
 
573
      1.087000000000E+02            1.427905000000E-01      
 
574
      4.315000000000E+01            6.246934000000E-01      
 
575
      1.810000000000E+01            2.834835000000E-01      
 
576
S    S
 
577
      5.570000000000E+00            1.0000000        
 
578
S    S
 
579
      2.140000000000E+00            1.0000000        
 
580
S    S
 
581
      4.300000000000E-01            1.0000000        
 
582
S    S
 
583
      1.500000000000E-01            1.0000000        
 
584
S    S
 
585
      4.050000000000E-02            1.0000000        
 
586
S    P
 
587
      4.950400000000E+02            8.196253000000E-03      
 
588
      1.172200000000E+02            6.364204000000E-02      
 
589
      3.750000000000E+01            2.788060000000E-01      
 
590
      1.391000000000E+01            7.447404000000E-01      
 
591
S    P
 
592
      5.500000000000E+00            6.168248000000E-01      
 
593
      2.240000000000E+00            4.402946000000E-01      
 
594
S    P
 
595
      7.700000000000E-01            1.0000000        
 
596
S    P
 
597
      2.900000000000E-01            1.0000000        
 
598
S    P
 
599
      1.000000000000E-01            1.0000000        
 
600
S    P
 
601
      4.050000000000E-02            1.0000000        
 
602
S    D
 
603
      2.600000000000E+00            1.0000000        
 
604
S    D
 
605
      6.500000000000E-01            1.0000000        
 
606
S    D
 
607
      1.625000000000E-01            1.0000000        
 
608
S    F
 
609
      1.100000000000E+00            1.0000000        
 
610
S    F
 
611
      2.750000000000E-01            1.0000000        
 
612
end
 
613
basis "Cl_MG3S" SPHERICAL
 
614
Cl    S
 
615
      1.058190000000E+05            7.423627000000E-04      
 
616
      1.587200000000E+04            5.747318000000E-03      
 
617
      3.619650000000E+03            2.964876000000E-02      
 
618
      1.030800000000E+03            1.178998000000E-01      
 
619
      3.399000000000E+02            3.648532000000E-01      
 
620
      1.245300000000E+02            5.816968000000E-01      
 
621
Cl    S
 
622
      1.245300000000E+02            1.370443000000E-01      
 
623
      4.951000000000E+01            6.231380000000E-01      
 
624
      2.080000000000E+01            2.903279000000E-01      
 
625
Cl    S
 
626
      6.460000000000E+00            1.0000000        
 
627
Cl    S
 
628
      2.520000000000E+00            1.0000000        
 
629
Cl    S
 
630
      5.300000000000E-01            1.0000000        
 
631
Cl    S
 
632
      1.900000000000E-01            1.0000000        
 
633
Cl    S
 
634
      4.830000000000E-02            1.0000000        
 
635
Cl    P
 
636
      5.897800000000E+02            7.873332000000E-03      
 
637
      1.398500000000E+02            6.155460000000E-02      
 
638
      4.479000000000E+01            2.742514000000E-01      
 
639
      1.661000000000E+01            7.498994000000E-01      
 
640
Cl    P
 
641
      6.590000000000E+00            6.147640000000E-01      
 
642
      2.710000000000E+00            4.413416000000E-01      
 
643
Cl    P
 
644
      9.500000000000E-01            1.0000000        
 
645
Cl    P
 
646
      3.500000000000E-01            1.0000000        
 
647
Cl    P
 
648
      1.200000000000E-01            1.0000000        
 
649
Cl    P
 
650
      4.830000000000E-02            1.0000000        
 
651
Cl    D
 
652
      3.000000000000E+00            1.0000000        
 
653
Cl    D
 
654
      7.500000000000E-01            1.0000000        
 
655
Cl    D
 
656
      1.875000000000E-01            1.0000000        
 
657
Cl    F
 
658
      1.400000000000E+00            1.0000000        
 
659
Cl    F
 
660
      3.500000000000E-01            1.0000000        
 
661
end
 
662
basis "Ar_MG3S" SPHERICAL
 
663
Ar    S
 
664
      1.180220000000E+05            7.461902000000E-04      
 
665
      1.768350000000E+04            5.786362000000E-03      
 
666
      4.027770000000E+03            2.990098000000E-02      
 
667
      1.145400000000E+03            1.191287000000E-01      
 
668
      3.771600000000E+02            3.687839000000E-01      
 
669
      1.381600000000E+02            5.767726000000E-01      
 
670
Ar    S
 
671
      1.381600000000E+02            1.435931000000E-01      
 
672
      5.498000000000E+01            6.231142000000E-01      
 
673
      2.317000000000E+01            2.840810000000E-01      
 
674
Ar    S
 
675
      7.370000000000E+00            1.0000000        
 
676
Ar    S
 
677
      2.920000000000E+00            1.0000000        
 
678
Ar    S
 
679
      6.500000000000E-01            1.0000000        
 
680
Ar    S
 
681
      2.300000000000E-01            1.0000000        
 
682
Ar    S
 
683
      6.000000000000E-02            1.0000000        
 
684
Ar    P
 
685
      6.630600000000E+02            7.820021000000E-03      
 
686
      1.570900000000E+02            6.148333000000E-02      
 
687
      5.023000000000E+01            2.754731000000E-01      
 
688
      1.863000000000E+01            7.488402000000E-01      
 
689
Ar    P
 
690
      7.440000000000E+00           -6.282210000000E-01      
 
691
      3.090000000000E+00           -4.260202000000E-01      
 
692
Ar    P
 
693
      1.100000000000E+00            1.0000000        
 
694
Ar    P
 
695
      4.100000000000E-01            1.0000000        
 
696
Ar    P
 
697
      1.400000000000E-01            1.0000000        
 
698
Ar    P
 
699
      6.000000000000E-02            1.0000000        
 
700
Ar    D
 
701
      3.400000000000E+00            1.0000000        
 
702
Ar    D
 
703
      8.500000000000E-01            1.0000000        
 
704
Ar    D
 
705
      2.125000000000E-01            1.0000000        
 
706
Ar    F
 
707
      1.700000000000E+00            1.0000000        
 
708
Ar    F
 
709
      4.250000000000E-01            1.0000000        
 
710
end