atomes
1.1.14
atomes: an atomic scale modeling tool box
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cp2k_basis.c
Go to the documentation of this file.
1
/* This file is part of the 'atomes' software
2
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'atomes' is free software: you can redistribute it and/or modify it under the terms
4
of the GNU Affero General Public License as published by the Free Software Foundation,
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either version 3 of the License, or (at your option) any later version.
6
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'atomes' is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY;
8
without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
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See the GNU General Public License for more details.
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You should have received a copy of the GNU Affero General Public License along with 'atomes'.
12
If not, see <https://www.gnu.org/licenses/>
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Copyright (C) 2022-2024 by CNRS and University of Strasbourg */
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/*
23
* This file: 'cp2k_basis.c'
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*
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* Contains:
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*
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28
- CP2K basis set, as delivered with CP2K v9.1
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This file contains 3 tables:
31
32
basis_elem -> the list of chemical elements
33
basis_keys -> the list of keywords
34
cp2k_basis -> finally the complete basis set
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36
*/
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#include "
global.h
"
39
40
char
*
basis_elem
[250]={
"H"
,
41
"O"
,
42
"Si"
,
43
"H"
,
44
"H"
,
45
"He"
,
46
"He"
,
47
"Li"
,
48
"Li"
,
49
"Be"
,
50
"B"
,
51
"C"
,
52
"N"
,
53
"O"
,
54
"F"
,
55
"Ne"
,
56
"Na"
,
57
"Na"
,
58
"Mg"
,
59
"Al"
,
60
"Si"
,
61
"P"
,
62
"S"
,
63
"Cl"
,
64
"Ar"
,
65
"K"
,
66
"Cu"
,
67
"Cu"
,
68
"Cu"
,
69
"Zn"
,
70
"Br"
,
71
"H"
,
72
"H"
,
73
"He"
,
74
"He"
,
75
"Li"
,
76
"Li"
,
77
"Be"
,
78
"Be"
,
79
"B"
,
80
"C"
,
81
"N"
,
82
"O"
,
83
"F"
,
84
"Ne"
,
85
"Na"
,
86
"Mg"
,
87
"Al"
,
88
"Si"
,
89
"P"
,
90
"S"
,
91
"Cl"
,
92
"Ar"
,
93
"H"
,
94
"H"
,
95
"He"
,
96
"He"
,
97
"Li"
,
98
"Li"
,
99
"Be"
,
100
"Be"
,
101
"B"
,
102
"C"
,
103
"C"
,
104
"N"
,
105
"O"
,
106
"F"
,
107
"Ne"
,
108
"Na"
,
109
"Mg"
,
110
"Al"
,
111
"Si"
,
112
"Si"
,
113
"P"
,
114
"S"
,
115
"Cl"
,
116
"Ar"
,
117
"H"
,
118
"H"
,
119
"He"
,
120
"He"
,
121
"B"
,
122
"C"
,
123
"N"
,
124
"O"
,
125
"F"
,
126
"Ne"
,
127
"Al"
,
128
"Si"
,
129
"P"
,
130
"S"
,
131
"Cl"
,
132
"Ar"
,
133
"H"
,
134
"H"
,
135
"O"
,
136
"F"
,
137
"H"
,
138
"He"
,
139
"Li"
,
140
"Be"
,
141
"B"
,
142
"C"
,
143
"N"
,
144
"O"
,
145
"F"
,
146
"Ne"
,
147
"Na"
,
148
"Mg"
,
149
"Al"
,
150
"Si"
,
151
"P"
,
152
"S"
,
153
"Cl"
,
154
"Ar"
,
155
"H"
,
156
"H"
,
157
"H"
,
158
"H"
,
159
"H"
,
160
"H"
,
161
"He"
,
162
"He"
,
163
"Li"
,
164
"Li"
,
165
"Be"
,
166
"Be"
,
167
"B"
,
168
"C"
,
169
"C"
,
170
"C"
,
171
"N"
,
172
"N"
,
173
"O"
,
174
"O"
,
175
"O"
,
176
"O"
,
177
"F"
,
178
"F"
,
179
"Ne"
,
180
"Ne"
,
181
"Na"
,
182
"Na"
,
183
"Mg"
,
184
"Mg"
,
185
"Al"
,
186
"Al"
,
187
"Si"
,
188
"Si"
,
189
"Si"
,
190
"P"
,
191
"P"
,
192
"S"
,
193
"S"
,
194
"Cl"
,
195
"Ar"
,
196
"K"
,
197
"K"
,
198
"Ca"
,
199
"Sc"
,
200
"Ti"
,
201
"Ti"
,
202
"V"
,
203
"Cr"
,
204
"Mn"
,
205
"Fe"
,
206
"Co"
,
207
"Ni"
,
208
"Ni"
,
209
"Ni"
,
210
"Ni"
,
211
"Ni"
,
212
"Cu"
,
213
"Zn"
,
214
"Zn"
,
215
"Br"
,
216
"Y"
,
217
"Y"
,
218
"Y"
,
219
"Y"
,
220
"Zr"
,
221
"Zr"
,
222
"Zr"
,
223
"Zr"
,
224
"Pt"
,
225
"Pt"
,
226
"Pt"
,
227
"Pt"
,
228
"H"
,
229
"H"
,
230
"H"
,
231
"H"
,
232
"He"
,
233
"He"
,
234
"Li"
,
235
"Li"
,
236
"Be"
,
237
"Be"
,
238
"B"
,
239
"C"
,
240
"N"
,
241
"O"
,
242
"O"
,
243
"F"
,
244
"Ne"
,
245
"Na"
,
246
"Mg"
,
247
"Al"
,
248
"Al"
,
249
"Si"
,
250
"Si"
,
251
"P"
,
252
"S"
,
253
"Cl"
,
254
"Ar"
,
255
"K"
,
256
"K"
,
257
"Ti"
,
258
"Ba"
,
259
"H"
,
260
"H"
,
261
"C"
,
262
"N"
,
263
"O"
,
264
"Mg"
,
265
"Mg"
,
266
"Mg"
,
267
"Si"
,
268
"P"
,
269
"S"
,
270
"Ca"
,
271
"Au"
,
272
"H"
,
273
"He"
,
274
"Li"
,
275
"Be"
,
276
"B"
,
277
"C"
,
278
"N"
,
279
"O"
,
280
"F"
,
281
"Ne"
,
282
"Na"
,
283
"Mg"
,
284
"Al"
,
285
"Si"
,
286
"P"
,
287
"S"
,
288
"Cl"
,
289
"Ar"
};
290
291
char
*
basis_keys
[250]={
"DZ-ANO"
,
292
"DZ-ANO"
,
293
"DZ-ANO"
,
294
"DZV-ALL"
,
295
"DZVP-ALL"
,
296
"DZV-ALL"
,
297
"DZVP-ALL"
,
298
"DZVP-ALL"
,
299
"DZVP-MONTREAL-ALL"
,
300
"DZVP-ALL"
,
301
"DZVP-ALL"
,
302
"DZVP-ALL"
,
303
"DZVP-ALL"
,
304
"DZVP-ALL"
,
305
"DZVP-ALL"
,
306
"DZVP-ALL"
,
307
"DZVP-ALL"
,
308
"DZVP-MONTREAL-ALL"
,
309
"DZVP-ALL"
,
310
"DZVP-ALL"
,
311
"DZVP-ALL"
,
312
"DZVP-ALL"
,
313
"DZVP-ALL"
,
314
"DZVP-ALL"
,
315
"DZVP-ALL"
,
316
"DZVP-ALL"
,
317
"DZVP-MONTREAL-ALL"
,
318
"DZVP-ALL"
,
319
"TZVP-ALL"
,
320
"DZVP-ALL"
,
321
"DZVP-ALL"
,
322
"DZV-ALL-PADE"
,
323
"DZVP-ALL-PADE"
,
324
"DZV-ALL-PADE"
,
325
"DZVP-ALL-PADE"
,
326
"DZV-ALL-PADE"
,
327
"DZVP-ALL-PADE"
,
328
"DZV-ALL-PADE"
,
329
"DZVP-ALL-PADE"
,
330
"DZVP-ALL-PADE"
,
331
"DZVP-ALL-PADE"
,
332
"DZVP-ALL-PADE"
,
333
"DZVP-ALL-PADE"
,
334
"DZVP-ALL-PADE"
,
335
"DZVP-ALL-PADE"
,
336
"DZVP-ALL-PADE"
,
337
"DZVP-ALL-PADE"
,
338
"DZVP-ALL-PADE"
,
339
"DZVP-ALL-PADE"
,
340
"DZVP-ALL-PADE"
,
341
"DZVP-ALL-PADE"
,
342
"DZVP-ALL-PADE"
,
343
"DZVP-ALL-PADE"
,
344
"DZV-ALL-PADE-NEW"
,
345
"DZVP-ALL-PADE-NEW"
,
346
"DZV-ALL-PADE-NEW"
,
347
"DZVP-ALL-PADE-NEW"
,
348
"DZV-ALL-PADE-NEW"
,
349
"DZVP-ALL-PADE-NEW"
,
350
"DZV-ALL-PADE-NEW"
,
351
"DZVP-ALL-PADE-NEW"
,
352
"DZVP-ALL-PADE-NEW"
,
353
"DZVP-ALL-PADE-NEW"
,
354
"DZVP-ALL-PADE-NEW-CONFINED"
,
355
"DZVP-ALL-PADE-NEW"
,
356
"DZVP-ALL-PADE-NEW"
,
357
"DZVP-ALL-PADE-NEW"
,
358
"DZVP-ALL-PADE-NEW"
,
359
"DZVP-ALL-PADE-NEW"
,
360
"DZVP-ALL-PADE-NEW"
,
361
"DZVP-ALL-PADE-NEW"
,
362
"DZVP-ALL-PADE-NEW"
,
363
"DZVP-ALL-PADE-NEW-CONFINED"
,
364
"DZVP-ALL-PADE-NEW"
,
365
"DZVP-ALL-PADE-NEW"
,
366
"DZVP-ALL-PADE-NEW"
,
367
"DZVP-ALL-PADE-NEW"
,
368
"TZV-ALL-PADE"
,
369
"TZVP-ALL-PADE"
,
370
"TZV-ALL-PADE"
,
371
"TZVP-ALL-PADE"
,
372
"TZVP-ALL-PADE"
,
373
"TZVP-ALL-PADE"
,
374
"TZVP-ALL-PADE"
,
375
"TZVP-ALL-PADE"
,
376
"TZVP-ALL-PADE"
,
377
"TZVP-ALL-PADE"
,
378
"TZVP-ALL-PADE"
,
379
"TZVP-ALL-PADE"
,
380
"TZVP-ALL-PADE"
,
381
"TZVP-ALL-PADE"
,
382
"TZVP-ALL-PADE"
,
383
"TZVP-ALL-PADE"
,
384
"DZV-ALL-BLYP"
,
385
"DZVP-ALL-BLYP"
,
386
"TZVP-ALL-BLYP"
,
387
"TZVP-ALL-BLYP"
,
388
"6-31G*"
,
389
"6-31G*"
,
390
"6-31G*"
,
391
"6-31G*"
,
392
"6-31G*"
,
393
"6-31G*"
,
394
"6-31G*"
,
395
"6-31G*"
,
396
"6-31G*"
,
397
"6-31G*"
,
398
"6-31G*"
,
399
"6-31G*"
,
400
"6-31G*"
,
401
"6-31G*"
,
402
"6-31G*"
,
403
"6-31G*"
,
404
"6-31G*"
,
405
"6-31G*"
,
406
"SZV-GTH-PADE"
,
407
"DZV-GTH-PADE"
,
408
"DZV-GTH-PADE-CONFINED"
,
409
"DZVP-GTH-PADE"
,
410
"DZVP-GTH-PADE-CONFINED"
,
411
"MAO-PRIM"
,
412
"DZV-GTH-PADE"
,
413
"DZVP-GTH-PADE"
,
414
"DZV-GTH-PADE"
,
415
"DZVP-GTH-PADE"
,
416
"DZV-GTH-PADE"
,
417
"DZVP-GTH-PADE"
,
418
"DZVP-GTH-PADE"
,
419
"SZV-GTH-PADE"
,
420
"DZVP-GTH-PADE"
,
421
"DZVP-GTH-PADE-CONFINED"
,
422
"SZV-GTH-PADE"
,
423
"DZVP-GTH-PADE"
,
424
"SZV-GTH-PADE"
,
425
"DZVP-GTH-PADE"
,
426
"MAO-PRIM"
,
427
"DZVP-GTH-PADE-CONFINED"
,
428
"SZV-GTH-PADE"
,
429
"DZVP-GTH-PADE"
,
430
"SZV-GTH-PADE"
,
431
"DZVP-GTH-PADE"
,
432
"SZV-GTH-PADE"
,
433
"DZVP-GTH-PADE"
,
434
"DZVP-GTH-PADE"
,
435
"DZVP-GTH-PADE-q2"
,
436
"DZVP-GTH-PADE"
,
437
"DZVP-GTH-PADE-CONFINED"
,
438
"SZV-GTH-PADE"
,
439
"DZVP-GTH-PADE"
,
440
"DZVP-GTH-PADE-CONFINED"
,
441
"SZV-GTH-PADE"
,
442
"DZVP-GTH-PADE"
,
443
"SZV-GTH-PADE"
,
444
"DZVP-GTH-PADE"
,
445
"DZVP-GTH-PADE"
,
446
"DZVP-GTH-PADE"
,
447
"DZVP-GTH-PADE"
,
448
"DZVP-GTH-PADE-CONFINED"
,
449
"DZVP-GTH-PADE"
,
450
"DZV-GTH-PADE"
,
451
"DZV-GTH-PADE"
,
452
"DZV-GTH-PADE-CONFINED"
,
453
"DZV-GTH-PADE"
,
454
"DZV-GTH-PADE"
,
455
"DZV-GTH-PADE"
,
456
"DZV-GTH-PADE"
,
457
"DZV-GTH-PADE"
,
458
"SZV-GTH-PADE"
,
459
"SZV-GTH-PADE-CONFINED"
,
460
"DZV-GTH-PADE"
,
461
"DZV-GTH-PADE-CONFINED"
,
462
"DZV-GTH-PADE-q10"
,
463
"DZV-GTH-PADE"
,
464
"DZV-GTH-PADE"
,
465
"DZV-GTH-PADE-CONFINED"
,
466
"DZVP-GTH-PADE"
,
467
"SZV-GTH-PADE"
,
468
"SZV-GTH-PADE-CONFINED"
,
469
"DZV-GTH-PADE"
,
470
"DZV-GTH-PADE-CONFINED"
,
471
"SZV-GTH-PADE"
,
472
"SZV-GTH-PADE-CONFINED"
,
473
"DZV-GTH-PADE"
,
474
"DZV-GTH-PADE-CONFINED"
,
475
"SZV-GTH-PADE"
,
476
"DZV-GTH-PADE"
,
477
"SZV-GTH-PADE-CONFINED"
,
478
"DZV-GTH-PADE-CONFINED"
,
479
"DZV-GTH-BLYP"
,
480
"DZV-GTH-BLYP-CONFINED"
,
481
"DZVP-GTH-BLYP"
,
482
"DZVP-GTH-BLYP-CONFINED"
,
483
"DZV-GTH-BLYP"
,
484
"DZVP-GTH-BLYP"
,
485
"DZV-GTH-BLYP"
,
486
"DZVP-GTH-BLYP"
,
487
"DZV-GTH-BLYP"
,
488
"DZVP-GTH-BLYP"
,
489
"DZVP-GTH-BLYP"
,
490
"DZVP-GTH-BLYP"
,
491
"DZVP-GTH-BLYP"
,
492
"DZVP-GTH-BLYP"
,
493
"DZVP-GTH-BLYP-CONFINED"
,
494
"DZVP-GTH-BLYP"
,
495
"DZVP-GTH-BLYP"
,
496
"DZVP-GTH-BLYP"
,
497
"DZVP-GTH-BLYP"
,
498
"DZVP-GTH-BLYP"
,
499
"DZVP-GTH-BLYP-CONFINED"
,
500
"DZVP-GTH-BLYP"
,
501
"DZVP-GTH-BLYP-CONFINED"
,
502
"DZVP-GTH-BLYP"
,
503
"DZVP-GTH-BLYP"
,
504
"DZVP-GTH-BLYP"
,
505
"DZVP-GTH-BLYP"
,
506
"DZVP-GTH-BLYP"
,
507
"DZVP-GTH-BLYP-CONFINED"
,
508
"DZV-GTH-BLYP"
,
509
"SZV-GTH-BLYP"
,
510
"DZV-GTH-PBE"
,
511
"DZVP-GTH-PBE"
,
512
"DZVP-GTH-PBE"
,
513
"DZVP-GTH-PBE"
,
514
"DZVP-GTH-PBE"
,
515
"DZVP-GTH-PBE"
,
516
"DZV-GTH-PBE-q10-soft"
,
517
"DZVP-GTH-PBE-q2"
,
518
"DZVP-GTH-PBE"
,
519
"DZVP-GTH-PBE"
,
520
"DZVP-GTH-PBE"
,
521
"DZVP-GTH-PBE"
,
522
"TZ-GTH"
,
523
"TZVDD3DF3PD-GTH-BLYP"
,
524
"TZVDD3DF3PD-GTH-BLYP"
,
525
"TZVDD3DF3PD-GTH-BLYP"
,
526
"TZVDD3DF3PD-GTH-BLYP"
,
527
"TZVDD3DF3PD-GTH-BLYP"
,
528
"TZVDD3DF3PD-GTH-BLYP"
,
529
"TZVDD3DF3PD-GTH-BLYP"
,
530
"TZVDD3DF3PD-GTH-BLYP"
,
531
"TZVDD3DF3PD-GTH-BLYP"
,
532
"TZVDD3DF3PD-GTH-BLYP"
,
533
"TZVDD3DF3PD-GTH-BLYP"
,
534
"TZVDD3DF3PD-GTH-BLYP"
,
535
"TZVDD3DF3PD-GTH-BLYP"
,
536
"TZVDD3DF3PD-GTH-BLYP"
,
537
"TZVDD3DF3PD-GTH-BLYP"
,
538
"TZVDD3DF3PD-GTH-BLYP"
,
539
"TZVDD3DF3PD-GTH-BLYP"
,
540
"TZVDD3DF3PD-GTH-BLYP"
};
541
542
char
*
cp2k_basis
[250]={
"\n"
543
"H DZ-ANO\n"
544
" 2\n"
545
" 1 0 0 8 3\n"
546
" 188.6144500000 0.0009639000 -0.0013119000 0.0024224000\n"
547
" 28.2765960000 0.0074920000 -0.0103451000 0.0203382000\n"
548
" 6.4248300000 0.0375954000 -0.0504953000 0.0896394000\n"
549
" 1.8150410000 0.1433950000 -0.2073855000 0.4422907000\n"
550
" 0.5910630000 0.3486363000 -0.4350885000 0.5757144000\n"
551
" 0.2121490000 0.4382974000 -0.0247297000 -0.9802890000\n"
552
" 0.0798910000 0.1651066000 0.3225260000 -0.6721538000\n"
553
" 0.0279620000 0.0210229000 0.7072754000 1.1417685000\n"
554
" 2 1 1 4 2\n"
555
" 2.3050000000 0.1127902000 -0.2108688000\n"
556
" 0.8067500000 0.4185075000 -0.5943796000\n"
557
" 0.2823620000 0.4700077000 0.0896889000\n"
558
" 0.0988270000 0.1826260000 0.8611634000\n"
559
"#"
,
"\n"
560
"O DZ-ANO\n"
561
" 3\n"
562
" 1 0 0 14 4\n"
563
" 105374.9500000000 0.0000459000 -0.0000105000 0.0000090000 -0.0000109000\n"
564
" 15679.2400000000 0.0003607000 -0.0000825000 0.0000705000 -0.0000822000\n"
565
" 3534.5447000000 0.0019198000 -0.0004412000 0.0003757000 -0.0004675000\n"
566
" 987.3651600000 0.0082067000 -0.0018864000 0.0016146000 -0.0018465000\n"
567
" 315.9787500000 0.0297257000 -0.0069540000 0.0059340000 -0.0075585000\n"
568
" 111.6542800000 0.0904558000 -0.0217208000 0.0187866000 -0.0210868000\n"
569
" 42.6994510000 0.2174054000 -0.0568513000 0.0494683000 -0.0667511000\n"
570
" 17.3955960000 0.3687657000 -0.1139635000 0.1030399000 -0.1093673000\n"
571
" 7.4383090000 0.3372798000 -0.1620201000 0.1620586000 -0.2731431000\n"
572
" 3.2228620000 0.0967505000 -0.0333800000 0.0009367000 0.2097137000\n"
573
" 1.2538770000 0.0025674000 0.3655068000 -0.8224251000 1.2034807000\n"
574
" 0.4951550000 0.0013746000 0.5520031000 -0.1017902000 -0.6774694000\n"
575
" 0.1916650000 -0.0001410000 0.2236393000 0.4253939000 -1.4298840000\n"
576
" 0.0670830000 0.0000683000 0.0065745000 0.6877028000 1.4891068000\n"
577
" 2 1 1 9 3\n"
578
" 200.0000000000 0.0008933000 -0.0008384000 0.0012618000\n"
579
" 46.5333670000 0.0073690000 -0.0068491000 0.0111628000\n"
580
" 14.6218090000 0.0349392000 -0.0328505000 0.0518316000\n"
581
" 5.3130640000 0.1152985000 -0.1100060000 0.1978845000\n"
582
" 2.1025250000 0.2583231000 -0.3135263000 0.5707652000\n"
583
" 0.8502230000 0.3696231000 -0.3196011000 -0.1789291000\n"
584
" 0.3375970000 0.3238789000 0.2217243000 -0.8982077000\n"
585
" 0.1288920000 0.1467989000 0.5622616000 0.2666643000\n"
586
" 0.0451120000 0.0336127000 0.3013251000 0.6258994000\n"
587
" 3 2 2 4 2\n"
588
" 3.7500000000 0.1284934000 -0.2182055000\n"
589
" 1.3125000000 0.5211884000 -0.4817695000\n"
590
" 0.4593750000 0.4345784000 0.1357595000\n"
591
" 0.1607810000 0.1457409000 0.8297734000\n"
592
"#"
,
"\n"
593
"Si DZ-ANO\n"
594
" 4\n"
595
" 1 0 0 17 5\n"
596
" 250095.9700000000 0.0000681500 -0.0000182000 0.0000047000 -0.0000049000 0.0000068800\n"
597
" 35803.2000000000 0.0004801700 -0.0001278000 0.0000330500 -0.0000348000 0.0000473500\n"
598
" 10522.4830000000 0.0015962600 -0.0004265000 0.0001106400 -0.0001149000 0.0001652200\n"
599
" 3701.7745000000 0.0054750700 -0.0014618000 0.0003777800 -0.0004007000 0.0005308800\n"
600
" 1399.3933000000 0.0169370600 -0.0045845000 0.0011912000 -0.0012329000 0.0017985200\n"
601
" 548.3889500000 0.0504178400 -0.0138701000 0.0035922800 -0.0038201000 0.0050352300\n"
602
" 219.3626900000 0.1345026700 -0.0391782000 0.0102427300 -0.0106138000 0.0155996000\n"
603
" 88.8822590000 0.2947640100 -0.0963506000 0.0253036400 -0.0270878000 0.0356862000\n"
604
" 36.3233770000 0.4127972600 -0.1817620000 0.0493252100 -0.0512202000 0.0786378100\n"
605
" 14.9334630000 0.2188576000 -0.1452339000 0.0404961600 -0.0466301000 0.0494893100\n"
606
" 6.1663485000 0.0135263100 0.2298980700 -0.0698564000 0.0919014000 -0.1113745000\n"
607
" 2.5545565000 0.0047876100 0.6237984700 -0.2541120000 0.2690132700 -0.5522929000\n"
608
" 1.0609507000 -0.0023509000 0.3154358200 -0.2861133000 0.4607770300 -0.3884090000\n"
609
" 0.4415024000 0.0015770000 -0.0027626000 0.2463941500 -1.0562010000 2.9534782000\n"
610
" 0.1840168000 -0.0009118000 0.0090372200 0.6801918100 -0.7847112000 -2.8556020000\n"
611
" 0.0767962000 0.0004164400 -0.0039062000 0.2896670600 1.2042630000 0.0921528600\n"
612
" 0.0307185000 -0.0001140000 0.0011114400 0.0241482300 0.2967985900 1.0348260000\n"
613
" 2 1 1 12 4\n"
614
" 843.5338200000 0.0007436900 -0.0001574000 0.0001660200 -0.0001925000\n"
615
" 204.9072600000 0.0055201500 -0.0011656000 0.0011978900 -0.0011519000\n"
616
" 72.2487870000 0.0241128700 -0.0051529000 0.0054575000 -0.0064766000\n"
617
" 27.9613650000 0.0888357300 -0.0191723000 0.0196283200 -0.0182754000\n"
618
" 11.2322820000 0.2349425100 -0.0523132000 0.0558657900 -0.0680060000\n"
619
" 4.5969373000 0.3973225000 -0.0900087000 0.0919795600 -0.0775832000\n"
620
" 1.9014833000 0.3618118500 -0.0925012000 0.1150392100 -0.2143299000\n"
621
" 0.7917828000 0.1052477300 0.0387090900 -0.0648366000 0.2557204800\n"
622
" 0.3311662000 0.0025655500 0.3415276900 -0.6831822000 1.0777334000\n"
623
" 0.1389423000 0.0017732900 0.4611056100 -0.1636095000 -1.2446840000\n"
624
" 0.0584257000 -0.0004541000 0.2585592100 0.6175016400 -0.3835503000\n"
625
" 0.0233703000 0.0001788100 0.0756656000 0.4409777500 1.0225198000\n"
626
" 3 2 2 5 2\n"
627
" 2.0105333000 0.0222105100 -0.0019527000\n"
628
" 0.7910981000 0.1035698000 0.1535609200\n"
629
" 0.3112787000 0.5081316400 0.4895933200\n"
630
" 0.1224809000 0.3511753500 0.1138756000\n"
631
" 0.0489924000 0.2507112700 -0.9848990000\n"
632
" 4 3 3 2 1\n"
633
" 0.8000000000 0.7000000000\n"
634
" 0.3000000000 0.4000000000\n"
635
"#"
,
"\n"
636
"H (41) DZV-ALLELECTRON DZV-ALL\n"
637
" 2\n"
638
" 1 0 0 4 1\n"
639
" 50.9991800000 0.0096604760\n"
640
" 7.4832180000 0.0737288600\n"
641
" 1.7774680000 0.2958581000\n"
642
" 0.5193295000 0.7159053000\n"
643
" 2 0 0 1 1\n"
644
" 0.1541100000 1.0000000000\n"
645
"#"
,
"\n"
646
"H (41/1) DZVP-ALLELECTRON DZVP-ALL\n"
647
" 3\n"
648
" 1 0 0 4 1\n"
649
" 50.9991800000 0.0096604760\n"
650
" 7.4832180000 0.0737288600\n"
651
" 1.7774680000 0.2958581000\n"
652
" 0.5193295000 0.7159053000\n"
653
" 2 0 0 1 1\n"
654
" 0.1541100000 1.0000000000\n"
655
" 2 1 1 1 1\n"
656
" 0.7000000000 1.0000000000\n"
657
"#"
,
"\n"
658
"He (51) DZV-ALLELECTRON DZV-ALL\n"
659
" 2\n"
660
" 1 0 0 5 1\n"
661
" 221.3880300000 0.0027491019\n"
662
" 33.2619660000 0.0208657650\n"
663
" 7.5616549000 0.0970588380\n"
664
" 2.0855990000 0.2807288500\n"
665
" 0.6143391600 0.4742218300\n"
666
" 2 0 0 1 1\n"
667
" 0.1829212000 0.3055012900\n"
668
"#"
,
"\n"
669
"He (51/1) DZVP-ALLELECTRON DZVP-ALL\n"
670
" 3\n"
671
" 1 0 0 5 1\n"
672
" 221.3880300000 0.0027491019\n"
673
" 33.2619660000 0.0208657650\n"
674
" 7.5616549000 0.0970588380\n"
675
" 2.0855990000 0.2807288500\n"
676
" 0.6143391600 0.4742218300\n"
677
" 2 0 0 1 1\n"
678
" 0.1829212000 0.3055012900\n"
679
" 2 1 1 1 1\n"
680
" 0.7000000000 1.0000000000\n"
681
"#"
,
"\n"
682
"Li (6111/311) DZVP-ALLELECTRON DZVP-ALL\n"
683
" 7\n"
684
" 1 0 0 6 1\n"
685
" 605.7054000000 0.0022800000\n"
686
" 90.8609100000 0.0174600000\n"
687
" 20.6312700000 0.0834000000\n"
688
" 5.7384460000 0.2607400000\n"
689
" 1.7515260000 0.4726300000\n"
690
" 0.5463901000 0.3090700000\n"
691
" 2 0 0 1 1\n"
692
" 0.8427234000 1.0000000000\n"
693
" 3 0 0 1 1\n"
694
" 0.0674483300 1.0000000000\n"
695
" 4 0 0 1 1\n"
696
" 0.0253733200 1.0000000000\n"
697
" 2 1 1 3 1\n"
698
" 2.7700000000 0.0119900000\n"
699
" 0.6300000000 0.0543800000\n"
700
" 0.1850000000 0.1724600000\n"
701
" 3 1 1 1 1\n"
702
" 0.0544000000 1.0000000000\n"
703
" 4 1 1 1 1\n"
704
" 0.0160000000 1.0000000000\n"
705
"#"
,
"\n"
706
"Li (621/1/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL\n"
707
" 5\n"
708
" 1 0 0 6 1\n"
709
" 605.7054000000 -0.0022870220\n"
710
" 90.8609100000 -0.0174528000\n"
711
" 20.6312700000 -0.0836970200\n"
712
" 5.7384460000 -0.2597485000\n"
713
" 1.7515260000 -0.4794613000\n"
714
" 0.5463901000 -0.3233006000\n"
715
" 2 0 0 2 1\n"
716
" 0.8427234000 0.0748609200\n"
717
" 0.0674483300 -0.6546490000\n"
718
" 3 0 0 1 1\n"
719
" 0.0253733200 1.0000000000\n"
720
" 2 1 1 1 1\n"
721
" 0.0773000000 1.0000000000\n"
722
" 3 2 2 1 1\n"
723
" 0.1220000000 1.0000000000\n"
724
"#"
,
"\n"
725
"Be (621/1/1) DZVP-ALLELECTRON DZVP-ALL\n"
726
" 5\n"
727
" 1 0 0 6 1\n"
728
" 1203.4140000000 0.0020504250\n"
729
" 180.2457000000 0.0157077700\n"
730
" 40.8000500000 0.0768315300\n"
731
" 11.3365400000 0.2480252000\n"
732
" 3.5034830000 0.4798452000\n"
733
" 1.1091220000 0.3371459000\n"
734
" 2 0 0 2 1\n"
735
" 1.9593420000 -0.0750455400\n"
736
" 0.1652013000 0.5813557000\n"
737
" 3 0 0 1 1\n"
738
" 0.0552207800 1.0000000000\n"
739
" 2 1 1 1 1\n"
740
" 0.1500000000 1.0000000000\n"
741
" 3 2 2 1 1\n"
742
" 0.2500000000 1.0000000000\n"
743
"#"
,
"\n"
744
"B (621/41/1) DZVP-ALLELECTRON DZVP-ALL\n"
745
" 6\n"
746
" 1 0 0 6 1\n"
747
" 1915.1670000000 -0.0020395200\n"
748
" 287.1831000000 -0.0155965800\n"
749
" 65.1571700000 -0.0762442400\n"
750
" 18.1958300000 -0.2479244000\n"
751
" 5.7015380000 -0.4790823000\n"
752
" 1.8438370000 -0.3352953000\n"
753
" 2 0 0 2 1\n"
754
" 3.4914300000 0.0774223700\n"
755
" 0.3050560000 -0.5741239000\n"
756
" 3 0 0 1 1\n"
757
" 0.0964865000 1.0000000000\n"
758
" 2 1 1 4 1\n"
759
" 11.6874200000 0.0150861200\n"
760
" 2.6307750000 0.0888157000\n"
761
" 0.7442269000 0.2903682000\n"
762
" 0.2304761000 0.4994433000\n"
763
" 3 1 1 1 1\n"
764
" 0.0699380500 1.0000000000\n"
765
" 3 2 2 1 1\n"
766
" 0.4000000000 1.0000000000\n"
767
"#"
,
"\n"
768
"C (621/41/1) DZVP-ALLELECTRON DZVP-ALL\n"
769
" 6\n"
770
" 1 0 0 6 1\n"
771
" 2808.0640000000 0.0020178300\n"
772
" 421.1383000000 0.0154332000\n"
773
" 95.5866200000 0.0755815500\n"
774
" 26.7390000000 0.2478282000\n"
775
" 8.4328270000 0.4793725000\n"
776
" 2.7605820000 0.3338344000\n"
777
" 2 0 0 2 1\n"
778
" 5.4470040000 -0.0778407700\n"
779
" 0.4792422000 0.5689560000\n"
780
" 3 0 0 1 1\n"
781
" 0.1461565000 1.0000000000\n"
782
" 2 1 1 4 1\n"
783
" 18.1308500000 0.0158547300\n"
784
" 4.0998830000 0.0956827700\n"
785
" 1.1858370000 0.3049119000\n"
786
" 0.3685974000 0.4935017000\n"
787
" 3 1 1 1 1\n"
788
" 0.1097200000 1.0000000000\n"
789
" 3 2 2 1 1\n"
790
" 0.6000000000 1.0000000000\n"
791
"#"
,
"\n"
792
"N (621/41/1) DZVP-ALLELECTRON DZVP-ALL\n"
793
" 6\n"
794
" 1 0 0 6 1\n"
795
" 3845.4150000000 0.0020186080\n"
796
" 577.5332000000 0.0154077600\n"
797
" 131.3198000000 0.0753714000\n"
798
" 36.8237800000 0.2482122000\n"
799
" 11.6701200000 0.4798274000\n"
800
" 3.8542600000 0.3318012000\n"
801
" 2 0 0 2 1\n"
802
" 7.8295610000 -0.0776668700\n"
803
" 0.6877351000 0.5654598000\n"
804
" 3 0 0 1 1\n"
805
" 0.2040388000 1.0000000000\n"
806
" 2 1 1 4 1\n"
807
" 26.8098400000 0.0154663100\n"
808
" 6.0681540000 0.0964396800\n"
809
" 1.7676260000 0.3083610000\n"
810
" 0.5466728000 0.4911597000\n"
811
" 3 1 1 1 1\n"
812
" 0.1587289000 1.0000000000\n"
813
" 3 2 2 1 1\n"
814
" 0.7000000000 1.0000000000\n"
815
"#"
,
"\n"
816
"O (621/41/1) DZVP-ALLELECTRON DZVP-ALL\n"
817
" 6\n"
818
" 1 0 0 6 1\n"
819
" 5222.9020000000 -0.0019363720\n"
820
" 782.5399000000 -0.0148506700\n"
821
" 177.2674000000 -0.0733187000\n"
822
" 49.5166900000 -0.2451162000\n"
823
" 15.6664400000 -0.4802847000\n"
824
" 5.1793600000 -0.3359427000\n"
825
" 2 0 0 2 1\n"
826
" 10.6014400000 0.0788058200\n"
827
" 0.9423171000 -0.5676952000\n"
828
" 3 0 0 1 1\n"
829
" 0.2774746000 1.0000000000\n"
830
" 2 1 1 4 1\n"
831
" 33.4241300000 0.0175603300\n"
832
" 7.6221710000 0.1076300000\n"
833
" 2.2382090000 0.3235255000\n"
834
" 0.6867300000 0.4832229000\n"
835
" 3 1 1 1 1\n"
836
" 0.1938135000 1.0000000000\n"
837
" 3 2 2 1 1\n"
838
" 0.8000000000 1.0000000000\n"
839
"#"
,
"\n"
840
"F (621/41/1) DZVP-ALLELECTRON DZVP-ALL\n"
841
" 6\n"
842
" 1 0 0 6 1\n"
843
" 6384.7140000000 -0.0020301590\n"
844
" 958.8865000000 -0.0154981000\n"
845
" 218.1901000000 -0.0757786900\n"
846
" 61.3647300000 -0.2502724000\n"
847
" 19.6029000000 -0.4801086000\n"
848
" 6.5648830000 -0.3271614000\n"
849
" 2 0 0 2 1\n"
850
" 13.8106900000 0.0790706600\n"
851
" 1.2298670000 -0.5681216000\n"
852
" 3 0 0 1 1\n"
853
" 0.3584713000 1.0000000000\n"
854
" 2 1 1 4 1\n"
855
" 42.4699100000 0.0183170400\n"
856
" 9.7138810000 0.1124513000\n"
857
" 2.8640390000 0.3297771000\n"
858
" 0.8746054000 0.4799772000\n"
859
" 3 1 1 1 1\n"
860
" 0.2425071000 1.0000000000\n"
861
" 3 2 2 1 1\n"
862
" 1.0000000000 1.0000000000\n"
863
"#"
,
"\n"
864
"Ne (621/41/1) DZVP-ALLELECTRON DZVP-ALL\n"
865
" 6\n"
866
" 1 0 0 6 1\n"
867
" 7883.8260000000 0.0020374790\n"
868
" 1184.4060000000 0.0155468100\n"
869
" 269.6731000000 0.0759637700\n"
870
" 75.9416500000 0.2511027000\n"
871
" 24.3210900000 0.4804765000\n"
872
" 8.1832560000 0.3251142000\n"
873
" 2 0 0 2 1\n"
874
" 17.4495200000 -0.0790099700\n"
875
" 1.5516320000 0.5676274000\n"
876
" 3 0 0 1 1\n"
877
" 0.4476986000 1.0000000000\n"
878
" 2 1 1 4 1\n"
879
" 52.9038100000 0.0187910600\n"
880
" 12.1233600000 0.1157605000\n"
881
" 3.5859220000 0.3342627000\n"
882
" 1.0921630000 0.4778038000\n"
883
" 3 1 1 1 1\n"
884
" 0.2994419000 1.0000000000\n"
885
" 3 2 2 1 1\n"
886
" 1.2000000000 1.0000000000\n"
887
"#"
,
"\n"
888
"Na (6321/521/1) DZVP-ALLELECTRON DZVP-ALL\n"
889
" 8\n"
890
" 1 0 0 6 1\n"
891
" 9911.9960000000 0.0019500000\n"
892
" 1487.4550000000 0.0148800000\n"
893
" 337.9539000000 0.0732600000\n"
894
" 94.9139500000 0.2450700000\n"
895
" 30.3415000000 0.4787800000\n"
896
" 10.1908400000 0.3327300000\n"
897
" 2 0 0 3 1\n"
898
" 21.2296500000 -0.0917500000\n"
899
" 1.9804180000 0.5721000000\n"
900
" 0.6188824000 0.4550100000\n"
901
" 3 0 0 2 1\n"
902
" 0.6991738000 -0.1150200000\n"
903
" 0.0618270500 0.6934500000\n"
904
" 4 0 0 1 1\n"
905
" 0.0237274100 1.0000000000\n"
906
" 2 1 1 5 1\n"
907
" 73.0853100000 -0.0165900000\n"
908
" 16.8645600000 -0.1059900000\n"
909
" 5.0553910000 -0.3220200000\n"
910
" 1.5920210000 -0.4903600000\n"
911
" 0.4702690000 -0.3121800000\n"
912
" 3 1 1 2 1\n"
913
" 0.1700000000 0.0412900000\n"
914
" 0.0647000000 0.4041200000\n"
915
" 4 1 1 1 1\n"
916
" 0.0170000000 1.0000000000\n"
917
" 3 2 2 1 1\n"
918
" 0.1169000000 1.0000000000\n"
919
"#"
,
"\n"
920
"Na (6321/411/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL\n"
921
" 8\n"
922
" 1 0 0 6 1\n"
923
" 9911.9960000000 0.0019504590\n"
924
" 1487.4550000000 0.0149171200\n"
925
" 337.9539000000 0.0734165800\n"
926
" 94.9139500000 0.2456910000\n"
927
" 30.3415000000 0.4795611000\n"
928
" 10.1908400000 0.3337213000\n"
929
" 2 0 0 3 1\n"
930
" 21.2296500000 0.0823028800\n"
931
" 1.9804180000 -0.5608480000\n"
932
" 0.6188824000 -0.5224378000\n"
933
" 3 0 0 2 1\n"
934
" 0.6991738000 0.0920975500\n"
935
" 0.0618270500 -0.6708252000\n"
936
" 4 0 0 1 1\n"
937
" 0.0237274100 1.0000000000\n"
938
" 2 1 1 4 1\n"
939
" 73.0853100000 0.0167176300\n"
940
" 16.8645600000 0.1065395000\n"
941
" 5.0553910000 0.3242217000\n"
942
" 1.5920210000 0.4891362000\n"
943
" 3 1 1 1 1\n"
944
" 0.4702690000 1.0000000000\n"
945
" 4 1 1 1 1\n"
946
" 0.0647000000 1.0000000000\n"
947
" 3 2 2 1 1\n"
948
" 0.1169000000 1.0000000000\n"
949
"#"
,
"\n"
950
"Mg (6321/411/1) DZVP-ALLELECTRON DZVP-ALL\n"
951
" 8\n"
952
" 1 0 0 6 1\n"
953
" 12436.6700000000 -0.0018333240\n"
954
" 1862.2230000000 -0.0140828100\n"
955
" 421.3745000000 -0.0700956200\n"
956
" 117.6930000000 -0.2387718000\n"
957
" 37.4314500000 -0.4787377000\n"
958
" 12.5054900000 -0.3447773000\n"
959
" 2 0 0 3 1\n"
960
" 25.4514000000 0.0852139700\n"
961
" 2.4528770000 -0.5646916000\n"
962
" 0.8051333000 -0.5157275000\n"
963
" 3 0 0 2 1\n"
964
" 1.0820080000 -0.1113334000\n"
965
" 0.1083340000 0.6481452000\n"
966
" 4 0 0 1 1\n"
967
" 0.0399073500 1.0000000000\n"
968
" 2 1 1 4 1\n"
969
" 92.4632200000 0.0162715700\n"
970
" 21.5017700000 0.1045630000\n"
971
" 6.5374420000 0.3224328000\n"
972
" 2.1180810000 0.4940399000\n"
973
" 3 1 1 1 1\n"
974
" 0.6583148000 1.0000000000\n"
975
" 4 1 1 1 1\n"
976
" 0.1061000000 1.0000000000\n"
977
" 3 2 2 1 1\n"
978
" 0.1870000000 1.0000000000\n"
979
"#"
,
"\n"
980
"Al (6321/521/1) DZVP-ALLELECTRON DZVP-ALL\n"
981
" 8\n"
982
" 1 0 0 6 1\n"
983
" 14724.4500000000 0.0018181970\n"
984
" 2205.4630000000 0.0139580500\n"
985
" 499.3021000000 0.0695009200\n"
986
" 139.5901000000 0.2371061000\n"
987
" 44.4922800000 0.4776104000\n"
988
" 14.9056900000 0.3476339000\n"
989
" 2 0 0 3 1\n"
990
" 30.0750700000 -0.0878851200\n"
991
" 2.9838330000 0.5677370000\n"
992
" 1.0209900000 0.5105008000\n"
993
" 3 0 0 2 1\n"
994
" 1.4927790000 0.1341424000\n"
995
" 0.1692291000 -0.6656758000\n"
996
" 4 0 0 1 1\n"
997
" 0.0617449100 1.0000000000\n"
998
" 2 1 1 5 1\n"
999
" 127.9161000000 0.0133024200\n"
1000
" 29.7767800000 0.0896709600\n"
1001
" 9.0917390000 0.2981308000\n"
1002
" 3.0009870000 0.4962628000\n"
1003
" 0.9695584000 0.3301450000\n"
1004
" 3 1 1 2 1\n"
1005
" 0.3756001000 0.2050982000\n"
1006
" 0.1250989000 0.5518101000\n"
1007
" 4 1 1 1 1\n"
1008
" 0.0417398100 1.0000000000\n"
1009
" 3 2 2 1 1\n"
1010
" 0.3000000000 1.0000000000\n"
1011
"#"
,
"\n"
1012
"Si (6321/521/1) DZVP-ALLELECTRON DZVP-ALL\n"
1013
" 8\n"
1014
" 1 0 0 6 1\n"
1015
" 17268.5800000000 -0.0017973950\n"
1016
" 2586.6510000000 -0.0137970400\n"
1017
" 585.6364000000 -0.0687807200\n"
1018
" 163.7736000000 -0.2352508000\n"
1019
" 52.2670300000 -0.4766194000\n"
1020
" 17.5416800000 -0.3507726000\n"
1021
" 2 0 0 3 1\n"
1022
" 35.1241400000 0.0902137000\n"
1023
" 3.5654230000 -0.5722548000\n"
1024
" 1.2591470000 -0.5045537000\n"
1025
" 3 0 0 2 1\n"
1026
" 1.9470140000 -0.1508352000\n"
1027
" 0.2367573000 0.6745594000\n"
1028
" 4 0 0 1 1\n"
1029
" 0.0858966400 1.0000000000\n"
1030
" 2 1 1 5 1\n"
1031
" 159.6817000000 -0.0123932000\n"
1032
" 37.2581700000 -0.0850800400\n"
1033
" 11.4382500000 -0.2905513000\n"
1034
" 3.8278340000 -0.4985588000\n"
1035
" 1.2679000000 -0.3325624000\n"
1036
" 3 1 1 2 1\n"
1037
" 0.5344095000 -0.2264369000\n"
1038
" 0.1829031000 -0.5553035000\n"
1039
" 4 1 1 1 1\n"
1040
" 0.0617872600 1.0000000000\n"
1041
" 3 2 2 1 1\n"
1042
" 0.4500000000 1.0000000000\n"
1043
"#"
,
"\n"
1044
"P (6321/521/1) DZVP-ALLELECTRON DZVP-ALL\n"
1045
" 8\n"
1046
" 1 0 0 6 1\n"
1047
" 20024.9400000000 -0.0017787230\n"
1048
" 2999.4410000000 -0.0136540700\n"
1049
" 679.0868000000 -0.0681441600\n"
1050
" 189.9439000000 -0.2336137000\n"
1051
" 60.6834800000 -0.4757401000\n"
1052
" 20.3982300000 -0.3535470000\n"
1053
" 2 0 0 3 1\n"
1054
" 40.5941600000 -0.0922427200\n"
1055
" 4.1972190000 0.5774677000\n"
1056
" 1.5192950000 0.4983773000\n"
1057
" 3 0 0 2 1\n"
1058
" 2.4458590000 0.1631695000\n"
1059
" 0.3116159000 -0.6787174000\n"
1060
" 4 0 0 1 1\n"
1061
" 0.1120101000 1.0000000000\n"
1062
" 2 1 1 5 1\n"
1063
" 195.3994000000 -0.0116298200\n"
1064
" 45.6667500000 -0.0811413200\n"
1065
" 14.0730700000 -0.2837707000\n"
1066
" 4.7572430000 -0.5004074000\n"
1067
" 1.6035060000 -0.3357758000\n"
1068
" 3 1 1 2 1\n"
1069
" 0.7039432000 -0.2471697000\n"
1070
" 0.2451145000 -0.5552025000\n"
1071
" 4 1 1 1 1\n"
1072
" 0.0831324000 1.0000000000\n"
1073
" 3 2 2 1 1\n"
1074
" 0.5500000000 1.0000000000\n"
1075
"#"
,
"\n"
1076
"S (6321/521/1) DZVP-ALLELECTRON DZVP-ALL\n"
1077
" 8\n"
1078
" 1 0 0 6 1\n"
1079
" 23050.0700000000 -0.0017566500\n"
1080
" 3451.8660000000 -0.0134893800\n"
1081
" 781.2787000000 -0.0674324900\n"
1082
" 218.4765000000 -0.2318604000\n"
1083
" 69.8326300000 -0.4749416000\n"
1084
" 23.4948000000 -0.3564992000\n"
1085
" 2 0 0 3 1\n"
1086
" 46.4823800000 -0.0940421700\n"
1087
" 4.8807490000 0.5828881000\n"
1088
" 1.8014760000 0.4923262000\n"
1089
" 3 0 0 2 1\n"
1090
" 2.9778040000 0.1731553000\n"
1091
" 0.3942510000 -0.6854363000\n"
1092
" 4 0 0 1 1\n"
1093
" 0.1417028000 1.0000000000\n"
1094
" 2 1 1 5 1\n"
1095
" 231.3313000000 0.0112789100\n"
1096
" 54.1461600000 0.0794256900\n"
1097
" 16.7576200000 0.2808799000\n"
1098
" 5.7193200000 0.5020190000\n"
1099
" 1.9560350000 0.3344146000\n"
1100
" 3 1 1 2 1\n"
1101
" 0.8955913000 0.2646811000\n"
1102
" 0.3094227000 0.5496127000\n"
1103
" 4 1 1 1 1\n"
1104
" 0.1021157000 1.0000000000\n"
1105
" 3 2 2 1 1\n"
1106
" 0.6500000000 1.0000000000\n"
1107
"#"
,
"\n"
1108
"Cl (6321/521/1) DZVP-ALLELECTRON DZVP-ALL\n"
1109
" 8\n"
1110
" 1 0 0 6 1\n"
1111
" 26351.4600000000 0.0017324290\n"
1112
" 3945.0570000000 0.0133109400\n"
1113
" 892.4384000000 0.0666748300\n"
1114
" 249.4174000000 0.2300506000\n"
1115
" 79.7215700000 0.4742307000\n"
1116
" 26.8311400000 0.3595240000\n"
1117
" 2 0 0 3 1\n"
1118
" 52.7853000000 -0.0956295900\n"
1119
" 5.6156430000 0.5880840000\n"
1120
" 2.1059080000 0.4866982000\n"
1121
" 3 0 0 2 1\n"
1122
" 3.5586150000 0.1806891000\n"
1123
" 0.4847981000 -0.6884829000\n"
1124
" 4 0 0 1 1\n"
1125
" 0.1733310000 1.0000000000\n"
1126
" 2 1 1 5 1\n"
1127
" 271.0782000000 -0.0109256700\n"
1128
" 63.5472100000 -0.0775909100\n"
1129
" 19.7371100000 -0.2775159000\n"
1130
" 6.7889940000 -0.5031933000\n"
1131
" 2.3480300000 -0.3348426000\n"
1132
" 3 1 1 2 1\n"
1133
" 1.1066860000 -0.2765381000\n"
1134
" 0.3829680000 -0.5466768000\n"
1135
" 4 1 1 1 1\n"
1136
" 0.1251133000 1.0000000000\n"
1137
" 3 2 2 1 1\n"
1138
" 0.7500000000 1.0000000000\n"
1139
"#"
,
"\n"
1140
"Ar (6321/521/1) DZVP-ALLELECTRON DZVP-ALL\n"
1141
" 8\n"
1142
" 1 0 0 6 1\n"
1143
" 29505.7700000000 -0.0017375040\n"
1144
" 4419.2160000000 -0.0133380900\n"
1145
" 1000.5770000000 -0.0667249100\n"
1146
" 280.0380000000 -0.2298887000\n"
1147
" 89.7120800000 -0.4735744000\n"
1148
" 30.2798800000 -0.3599160000\n"
1149
" 2 0 0 3 1\n"
1150
" 59.5144000000 0.0970257400\n"
1151
" 6.3997780000 -0.5933987000\n"
1152
" 2.4314710000 -0.4810804000\n"
1153
" 3 0 0 2 1\n"
1154
" 4.1875360000 -0.1864000000\n"
1155
" 0.5832562000 0.6895689000\n"
1156
" 4 0 0 1 1\n"
1157
" 0.2071081000 1.0000000000\n"
1158
" 2 1 1 5 1\n"
1159
" 313.0218000000 0.0106753000\n"
1160
" 73.4872300000 0.0763095300\n"
1161
" 22.8979900000 0.2751271000\n"
1162
" 7.9322150000 0.5040719000\n"
1163
" 2.7702700000 0.3346271000\n"
1164
" 3 1 1 2 1\n"
1165
" 1.3318950000 0.2877000000\n"
1166
" 0.4618615000 0.5447527000\n"
1167
" 4 1 1 1 1\n"
1168
" 0.1502194000 1.0000000000\n"
1169
" 3 2 2 1 1\n"
1170
" 0.8500000000 1.0000000000\n"
1171
"#"
,
"\n"
1172
"K (63321/5211/1) DZVP-ALLELECTRON DZVP-ALL\n"
1173
" 10\n"
1174
" 1 0 0 6 1\n"
1175
" 33078.6500000000 0.0017266760\n"
1176
" 4954.9020000000 0.0132514200\n"
1177
" 1122.1310000000 0.0663142300\n"
1178
" 314.2081000000 0.2286724000\n"
1179
" 100.7763000000 0.4726698000\n"
1180
" 34.0613500000 0.3621416000\n"
1181
" 2 0 0 3 1\n"
1182
" 66.6029300000 -0.0984506600\n"
1183
" 7.2644560000 0.5941619000\n"
1184
" 2.8036790000 0.4799139000\n"
1185
" 3 0 0 3 1\n"
1186
" 4.8324390000 0.1972709000\n"
1187
" 0.7058188000 -0.6956473000\n"
1188
" 0.2697520000 -0.4228781000\n"
1189
" 4 0 0 2 1\n"
1190
" 0.3533535000 -0.1246783000\n"
1191
" 0.0420916300 0.7383633000\n"
1192
" 5 0 0 1 1\n"
1193
" 0.0174484800 1.0000000000\n"
1194
" 2 1 1 5 1\n"
1195
" 367.5115000000 -0.0100333200\n"
1196
" 86.2608600000 -0.0727348400\n"
1197
" 26.8979700000 -0.2679043000\n"
1198
" 9.3541250000 -0.5038367000\n"
1199
" 3.2920580000 -0.3426224000\n"
1200
" 3 1 1 2 1\n"
1201
" 1.6209190000 -0.2952722000\n"
1202
" 0.5872493000 -0.5563566000\n"
1203
" 4 1 1 1 1\n"
1204
" 0.2046941000 1.0000000000\n"
1205
" 5 1 1 1 1\n"
1206
" 0.0408000000 1.0000000000\n"
1207
" 3 2 2 1 1\n"
1208
" 0.0741000000 1.0000000000\n"
1209
"#"
,
"\n"
1210
"Cu (63321/531/41*) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL\n"
1211
" 10\n"
1212
" 1 0 0 6 1\n"
1213
" 80289.6200000000 -0.0016562160\n"
1214
" 12027.3400000000 -0.0127092500\n"
1215
" 2724.2580000000 -0.0638517700\n"
1216
" 763.5617000000 -0.2221154000\n"
1217
" 246.0646000000 -0.4686049000\n"
1218
" 83.8683600000 -0.3733793000\n"
1219
" 2 0 0 3 1\n"
1220
" 161.7973000000 0.1066759000\n"
1221
" 18.7253700000 -0.6245943000\n"
1222
" 7.6364160000 -0.4496724000\n"
1223
" 3 0 0 3 1\n"
1224
" 14.1508300000 -0.2198077000\n"
1225
" 2.2528310000 0.7108760000\n"
1226
" 0.8644886000 0.4206572000\n"
1227
" 4 0 0 2 1\n"
1228
" 1.2230960000 0.1303169000\n"
1229
" 0.1429771000 -0.5708601000\n"
1230
" 5 0 0 1 1\n"
1231
" 0.0504603300 1.0000000000\n"
1232
" 2 1 1 5 1\n"
1233
" 1002.9740000000 0.0089143100\n"
1234
" 236.6253000000 0.0669704300\n"
1235
" 74.8923200000 0.2584147000\n"
1236
" 26.9312500000 0.5070620000\n"
1237
" 9.9267760000 0.3407511000\n"
1238
" 3 1 1 3 1\n"
1239
" 5.3446650000 0.3313745000\n"
1240
" 2.0247480000 0.5459871000\n"
1241
" 0.7366331000 0.2494767000\n"
1242
" 4 1 1 1 1\n"
1243
" 0.1410000000 1.0000000000\n"
1244
" 3 2 2 4 1\n"
1245
" 31.8126700000 -0.0668891400\n"
1246
" 8.6058710000 -0.2907401000\n"
1247
" 2.6093410000 -0.4984195000\n"
1248
" 0.6852135000 -0.4697251000\n"
1249
" 4 2 2 1 1\n"
1250
" 0.1100000000 1.0000000000\n"
1251
"#"
,
"\n"
1252
"Cu (63321/531/41) DZVP-ALLELECTRON DZVP-ALL\n"
1253
" 10\n"
1254
" 1 0 0 6 1\n"
1255
" 80289.6200000000 0.0016500000\n"
1256
" 12027.3400000000 0.0127400000\n"
1257
" 2724.2580000000 0.0634300000\n"
1258
" 763.5617000000 0.2238400000\n"
1259
" 246.0646000000 0.4469700000\n"
1260
" 83.8683600000 0.3432300000\n"
1261
" 2 0 0 3 1\n"
1262
" 161.7973000000 -0.0836100000\n"
1263
" 18.7253700000 0.7573900000\n"
1264
" 7.6364160000 0.5060700000\n"
1265
" 3 0 0 3 1\n"
1266
" 14.1508300000 -0.1441800000\n"
1267
" 2.2528310000 0.8250000000\n"
1268
" 0.8644886000 0.4798900000\n"
1269
" 4 0 0 2 1\n"
1270
" 1.2230960000 -0.0785900000\n"
1271
" 0.1429771000 0.5949100000\n"
1272
" 5 0 0 1 1\n"
1273
" 0.0504603300 1.0000000000\n"
1274
" 2 1 1 5 1\n"
1275
" 1002.9740000000 0.0089100000\n"
1276
" 236.6253000000 0.0666800000\n"
1277
" 74.8923200000 0.2569800000\n"
1278
" 26.9312500000 0.5058100000\n"
1279
" 9.9267760000 0.3376600000\n"
1280
" 3 1 1 3 1\n"
1281
" 5.3446650000 0.3484300000\n"
1282
" 2.0247480000 0.5954700000\n"
1283
" 0.7366331000 0.2609100000\n"
1284
" 4 1 1 1 1\n"
1285
" 0.1410000000 1.0000000000\n"
1286
" 3 2 2 4 1\n"
1287
" 31.8126700000 0.0636900000\n"
1288
" 8.6058710000 0.2755200000\n"
1289
" 2.6093410000 0.4756400000\n"
1290
" 0.6852135000 0.4480200000\n"
1291
" 4 2 2 1 1\n"
1292
" 0.1100000000 1.0000000000\n"
1293
"#"
,
"\n"
1294
"Cu (633111/5211/311) TZVP-ALLELECTRON TZVP-ALL\n"
1295
" 13\n"
1296
" 1 0 0 6 1\n"
1297
" 80289.6200000000 0.0016500000\n"
1298
" 12027.3400000000 0.0127400000\n"
1299
" 2724.2580000000 0.0634300000\n"
1300
" 763.5617000000 0.2238400000\n"
1301
" 246.0646000000 0.4469700000\n"
1302
" 83.8683600000 0.3432300000\n"
1303
" 2 0 0 3 1\n"
1304
" 161.7973000000 -0.0836100000\n"
1305
" 18.7253700000 0.7573900000\n"
1306
" 7.6364160000 0.5060700000\n"
1307
" 3 0 0 3 1\n"
1308
" 14.1508300000 -0.1441800000\n"
1309
" 2.2528310000 0.8250000000\n"
1310
" 0.8644886000 0.4798900000\n"
1311
" 4 0 0 1 1\n"
1312
" 1.2230960000 1.0000000000\n"
1313
" 5 0 0 1 1\n"
1314
" 0.1429771000 1.0000000000\n"
1315
" 6 0 0 1 1\n"
1316
" 0.0504603300 1.0000000000\n"
1317
" 2 1 1 5 1\n"
1318
" 1002.9740000000 0.0089100000\n"
1319
" 236.6253000000 0.0666800000\n"
1320
" 74.8923200000 0.2569800000\n"
1321
" 26.9312500000 0.5058100000\n"
1322
" 9.9267760000 0.3376600000\n"
1323
" 3 1 1 2 1\n"
1324
" 5.3446650000 0.3484300000\n"
1325
" 2.0247480000 0.5954700000\n"
1326
" 4 1 1 1 1\n"
1327
" 0.7366331000 1.0000000000\n"
1328
" 5 1 1 1 1\n"
1329
" 0.1410000000 1.0000000000\n"
1330
" 3 2 2 3 1\n"
1331
" 31.8126700000 0.0636900000\n"
1332
" 8.6058710000 0.2755200000\n"
1333
" 2.6093410000 0.4756400000\n"
1334
" 4 2 2 1 1\n"
1335
" 0.6852135000 1.0000000000\n"
1336
" 5 2 2 1 1\n"
1337
" 0.1100000000 1.0000000000\n"
1338
"#"
,
"\n"
1339
"Zn (63321/531/41) DZVP-ALLELECTRON DZVP-ALL\n"
1340
" 10\n"
1341
" 1 0 0 6 1\n"
1342
" 82904.2200000000 -0.0017313190\n"
1343
" 12444.2300000000 -0.0132328300\n"
1344
" 2829.8530000000 -0.0658900700\n"
1345
" 797.8929000000 -0.2261988000\n"
1346
" 259.0647000000 -0.4683912000\n"
1347
" 89.0795100000 -0.3669156000\n"
1348
" 2 0 0 3 1\n"
1349
" 173.6817000000 -0.1071624000\n"
1350
" 20.1665000000 0.6264982000\n"
1351
" 8.2470820000 0.4478206000\n"
1352
" 3 0 0 3 1\n"
1353
" 15.3165800000 -0.2212375000\n"
1354
" 2.4557490000 0.7091911000\n"
1355
" 0.9548777000 0.4224147000\n"
1356
" 4 0 0 2 1\n"
1357
" 1.4100030000 -0.1404652000\n"
1358
" 0.1693441000 0.6012745000\n"
1359
" 5 0 0 1 1\n"
1360
" 0.0592210000 1.0000000000\n"
1361
" 2 1 1 5 1\n"
1362
" 1085.1780000000 0.0088260260\n"
1363
" 256.1809000000 0.0664454900\n"
1364
" 81.1402500000 0.2574246000\n"
1365
" 29.2225200000 0.5071455000\n"
1366
" 10.7937000000 0.3414356000\n"
1367
" 3 1 1 3 1\n"
1368
" 5.8412900000 0.3312126000\n"
1369
" 2.2263660000 0.5463760000\n"
1370
" 0.8211640000 0.2468144000\n"
1371
" 4 1 1 1 1\n"
1372
" 0.1690000000 1.0000000000\n"
1373
" 3 2 2 4 1\n"
1374
" 38.0934700000 -0.0606966400\n"
1375
" 10.4237600000 -0.2760500000\n"
1376
" 3.2532520000 -0.4982638000\n"
1377
" 0.9097528000 -0.4689898000\n"
1378
" 4 2 2 1 1\n"
1379
" 0.1720000000 1.0000000000\n"
1380
"#"
,
"\n"
1381
"Br (63321/5321/41) DZVP-ALLELECTRON DZVP-ALL\n"
1382
" 11\n"
1383
" 1 0 0 6 1\n"
1384
" 115354.1000000000 0.0016893780\n"
1385
" 17308.3900000000 0.0129218500\n"
1386
" 3932.8540000000 0.0645566100\n"
1387
" 1107.7720000000 0.2228721000\n"
1388
" 359.6334000000 0.4668337000\n"
1389
" 123.6999000000 0.3726870000\n"
1390
" 2 0 0 3 1\n"
1391
" 239.1218000000 0.1093640000\n"
1392
" 28.2681300000 -0.6294377000\n"
1393
" 11.7505700000 -0.4449871000\n"
1394
" 3 0 0 3 1\n"
1395
" 21.8299600000 0.2318734000\n"
1396
" 3.6088260000 -0.7272457000\n"
1397
" 1.5164870000 -0.4055866000\n"
1398
" 4 0 0 2 1\n"
1399
" 2.5209370000 0.2202626000\n"
1400
" 0.4093415000 -0.7163121000\n"
1401
" 5 0 0 1 1\n"
1402
" 0.1530953000 1.0000000000\n"
1403
" 2 1 1 5 1\n"
1404
" 1580.3740000000 0.0081757200\n"
1405
" 373.0976000000 0.0625525000\n"
1406
" 118.3523000000 0.2484745000\n"
1407
" 42.8589600000 0.5054137000\n"
1408
" 15.9778700000 0.3523443000\n"
1409
" 3 1 1 3 1\n"
1410
" 8.7533270000 0.3283504000\n"
1411
" 3.5160330000 0.5437991000\n"
1412
" 1.4307380000 0.2357859000\n"
1413
" 4 1 1 2 1\n"
1414
" 0.7091507000 -0.3244162000\n"
1415
" 0.2656835000 -0.5395416000\n"
1416
" 5 1 1 1 1\n"
1417
" 0.0943995000 1.0000000000\n"
1418
" 3 2 2 4 1\n"
1419
" 61.5144200000 0.0595776800\n"
1420
" 17.1619800000 0.2843781000\n"
1421
" 5.5384710000 0.5281856000\n"
1422
" 1.6848170000 0.4047724000\n"
1423
" 4 2 2 1 1\n"
1424
" 0.3620000000 1.0000000000\n"
1425
"#"
,
"\n"
1426
"H DZV-ALL-PADE\n"
1427
" 1\n"
1428
" 1 0 0 5 2\n"
1429
" 47.6766821949 -0.0039912598 0.0000000000\n"
1430
" 7.2138252786 -0.0254871433 0.0000000000\n"
1431
" 1.6553477814 -0.1498103667 0.0000000000\n"
1432
" 0.4620756821 -0.2465524925 0.0000000000\n"
1433
" 0.1633279056 -0.6895969065 1.0000000000\n"
1434
"#"
,
"\n"
1435
"H DZVP-ALL-PADE\n"
1436
" 2\n"
1437
" 1 0 0 5 2\n"
1438
" 47.6766821949 -0.0039912598 0.0000000000\n"
1439
" 7.2138252786 -0.0254871433 0.0000000000\n"
1440
" 1.6553477814 -0.1498103667 0.0000000000\n"
1441
" 0.4620756821 -0.2465524925 0.0000000000\n"
1442
" 0.1633279056 -0.6895969065 1.0000000000\n"
1443
" 2 1 1 1 1\n"
1444
" 0.7000000000 1.0000000000\n"
1445
"#"
,
"\n"
1446
"He DZV-ALL-PADE\n"
1447
" 1\n"
1448
" 1 0 0 6 2\n"
1449
" 204.6501154200 0.0030044482 0.0000000000\n"
1450
" 31.4140748450 0.0221284099 0.0000000000\n"
1451
" 7.2438462856 0.1007469582 0.0000000000\n"
1452
" 2.0171174742 0.2853415709 0.0000000000\n"
1453
" 0.5990792530 0.4724594508 0.0000000000\n"
1454
" 0.1799489287 0.2977187692 1.0000000000\n"
1455
"#"
,
"\n"
1456
"He DZVP-ALL-PADE\n"
1457
" 2\n"
1458
" 1 0 0 6 2\n"
1459
" 204.6501154200 0.0030044482 0.0000000000\n"
1460
" 31.4140748450 0.0221284099 0.0000000000\n"
1461
" 7.2438462856 0.1007469582 0.0000000000\n"
1462
" 2.0171174742 0.2853415709 0.0000000000\n"
1463
" 0.5990792530 0.4724594508 0.0000000000\n"
1464
" 0.1799489287 0.2977187692 1.0000000000\n"
1465
" 2 1 1 1 1\n"
1466
" 0.7000000000 1.0000000000\n"
1467
"#"
,
"\n"
1468
"Li DZV-ALL-PADE\n"
1469
" 1\n"
1470
" 1 0 0 9 3\n"
1471
" 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000\n"
1472
" 212.3358889800 -0.0061171237 0.0010947690 0.0000000000\n"
1473
" 48.4297216336 -0.0308807676 0.0055808506 0.0000000000\n"
1474
" 13.7257942708 -0.1130599452 0.0210246402 0.0000000000\n"
1475
" 4.3982155076 -0.2859257427 0.0578894771 0.0000000000\n"
1476
" 1.4963572281 -0.4501773541 0.1151205889 0.0000000000\n"
1477
" 0.5121133007 -0.2748376742 0.1143680207 0.0000000000\n"
1478
" 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000\n"
1479
" 0.0269341112 0.0043968126 -0.5468255164 1.0000000000\n"
1480
"#"
,
"\n"
1481
"Li DZVP-ALL-PADE\n"
1482
" 1\n"
1483
" 1 0 1 9 3 1\n"
1484
" 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 0.0000000000\n"
1485
" 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 0.0000000000\n"
1486
" 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 0.0000000000\n"
1487
" 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 0.0000000000\n"
1488
" 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 0.0000000000\n"
1489
" 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 0.0000000000\n"
1490
" 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 0.0000000000\n"
1491
" 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 0.0000000000\n"
1492
" 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 1.0000000000\n"
1493
"#"
,
"\n"
1494
"Be DZV-ALL-PADE\n"
1495
" 1\n"
1496
" 1 0 0 9 3\n"
1497
" 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000\n"
1498
" 425.9069835160 -0.0054237190 0.0011215974 0.0000000000\n"
1499
" 96.6806600316 -0.0277505669 0.0057055932 0.0000000000\n"
1500
" 27.2706499785 -0.1041047062 0.0225470947 0.0000000000\n"
1501
" 8.7532305131 -0.2746537186 0.0630242360 0.0000000000\n"
1502
" 3.0282645637 -0.4478941550 0.1362247299 0.0000000000\n"
1503
" 1.0653214420 -0.2921373841 0.1257746042 0.0000000000\n"
1504
" 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000\n"
1505
" 0.0597629783 0.0044284677 -0.5743277205 1.0000000000\n"
1506
"#"
,
"\n"
1507
"Be DZVP-ALL-PADE\n"
1508
" 1\n"
1509
" 1 0 1 9 3 1\n"
1510
" 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 0.0000000000\n"
1511
" 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 0.0000000000\n"
1512
" 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 0.0000000000\n"
1513
" 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 0.0000000000\n"
1514
" 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 0.0000000000\n"
1515
" 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 0.0000000000\n"
1516
" 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 0.0000000000\n"
1517
" 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 0.0000000000\n"
1518
" 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 1.0000000000\n"
1519
"#"
,
"\n"
1520
"B DZVP-ALL-PADE\n"
1521
" 2\n"
1522
" 1 0 1 9 3 3\n"
1523
" 2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1524
" 416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1525
" 94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1526
" 26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1527
" 8.4264760790 -0.4017468011 0.1087223068 0.0000000000 -0.0194224027 0.0000000000 0.0000000000\n"
1528
" 2.8185756685 -0.4396258903 0.1880725583 0.0000000000 -0.0637848437 0.0000000000 0.0000000000\n"
1529
" 0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 -0.2445403926 0.0000000000 0.0000000000\n"
1530
" 0.2755692515 0.0087352964 -0.6622781443 0.0000000000 -0.4653071695 0.0000000000 1.0000000000\n"
1531
" 0.0836350993 -0.0023332765 -0.4345757818 1.0000000000 -0.4454718873 1.0000000000 0.0000000000\n"
1532
" 3 2 2 1 1\n"
1533
" 0.4000000000 1.0000000000\n"
1534
"#"
,
"\n"
1535
"C DZVP-ALL-PADE\n"
1536
" 2\n"
1537
" 1 0 1 9 3 3\n"
1538
" 4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1539
" 642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1540
" 146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1541
" 41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1542
" 12.8905294328 -0.4010362654 0.1123583959 0.0000000000 -0.0207269323 0.0000000000 0.0000000000\n"
1543
" 4.2578431902 -0.4506526871 0.2000200876 0.0000000000 -0.0735133778 0.0000000000 0.0000000000\n"
1544
" 1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 -0.2717786632 0.0000000000 0.0000000000\n"
1545
" 0.4108076579 0.0083827453 -0.6803273620 0.0000000000 -0.4752358588 0.0000000000 1.0000000000\n"
1546
" 0.1203105299 -0.0021601474 -0.4075981685 1.0000000000 -0.4103141270 1.0000000000 0.0000000000\n"
1547
" 3 2 2 1 1\n"
1548
" 0.6000000000 1.0000000000\n"
1549
"#"
,
"\n"
1550
"N DZVP-ALL-PADE\n"
1551
" 2\n"
1552
" 1 0 1 9 3 3\n"
1553
" 6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1554
" 942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1555
" 215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1556
" 60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1557
" 18.6046423067 -0.3979589501 0.1133930134 0.0000000000 -0.0210878424 0.0000000000 0.0000000000\n"
1558
" 6.0687801071 -0.4619961627 0.2073232497 0.0000000000 -0.0789077492 0.0000000000 0.0000000000\n"
1559
" 1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 -0.2857497167 0.0000000000 0.0000000000\n"
1560
" 0.5794472569 0.0081210319 -0.6849844121 0.0000000000 -0.4787797641 0.0000000000 1.0000000000\n"
1561
" 0.1652321868 -0.0020517293 -0.4012545190 1.0000000000 -0.3946908536 1.0000000000 0.0000000000\n"
1562
" 3 2 2 1 1\n"
1563
" 0.7000000000 1.0000000000\n"
1564
"#"
,
"\n"
1565
"O DZVP-ALL-PADE\n"
1566
" 2\n"
1567
" 1 0 1 9 3 3\n"
1568
" 8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1569
" 1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1570
" 297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1571
" 83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1572
" 25.4219803948 -0.3957081736 0.1138918674 0.0000000000 -0.0212313047 0.0000000000 0.0000000000\n"
1573
" 8.2002946495 -0.4708819153 0.2122924071 0.0000000000 -0.0827974544 0.0000000000 0.0000000000\n"
1574
" 2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 -0.2949296208 0.0000000000 0.0000000000\n"
1575
" 0.7764121612 0.0078325892 -0.6868639954 0.0000000000 -0.4802452851 0.0000000000 1.0000000000\n"
1576
" 0.2169654766 -0.0019439564 -0.3986265721 1.0000000000 -0.3854659989 1.0000000000 0.0000000000\n"
1577
" 3 2 2 1 1\n"
1578
" 0.8000000000 1.0000000000\n"
1579
"#"
,
"\n"
1580
"F DZVP-ALL-PADE\n"
1581
" 2\n"
1582
" 1 0 1 9 3 3\n"
1583
" 11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1584
" 1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1585
" 395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1586
" 109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1587
" 33.3170603602 -0.3943357740 0.1142516978 0.0000000000 -0.0213060126 0.0000000000 0.0000000000\n"
1588
" 10.6395997010 -0.4778632959 0.2159190584 0.0000000000 -0.0858798131 0.0000000000 0.0000000000\n"
1589
" 3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 -0.3015970754 0.0000000000 0.0000000000\n"
1590
" 1.0004259330 0.0075046051 -0.6878291319 0.0000000000 -0.4808474043 0.0000000000 1.0000000000\n"
1591
" 0.2751462303 -0.0018293410 -0.3969701556 1.0000000000 -0.3792605287 1.0000000000 0.0000000000\n"
1592
" 3 2 2 1 1\n"
1593
" 1.0000000000 1.0000000000\n"
1594
"#"
,
"\n"
1595
"Ne DZVP-ALL-PADE\n"
1596
" 2\n"
1597
" 1 0 1 9 3 3\n"
1598
" 14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1599
" 2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1600
" 508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1601
" 140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1602
" 42.2868226841 -0.3936017844 0.1145689028 0.0000000000 -0.0213531723 0.0000000000 0.0000000000\n"
1603
" 13.3814738310 -0.4835123748 0.2187087359 0.0000000000 -0.0884397798 0.0000000000 0.0000000000\n"
1604
" 4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 -0.3067173307 0.0000000000 0.0000000000\n"
1605
" 1.2509672859 0.0071501025 -0.6884074486 0.0000000000 -0.4810347809 0.0000000000 1.0000000000\n"
1606
" 0.3396248365 -0.0017103909 -0.3956395896 1.0000000000 -0.3747659865 1.0000000000 0.0000000000\n"
1607
" 3 2 2 1 1\n"
1608
" 1.2000000000 1.0000000000\n"
1609
"#"
,
"\n"
1610
"Na DZVP-ALL-PADE\n"
1611
" 2\n"
1612
" 1 0 1 12 4 4\n"
1613
" 21394.4924408352 0.0006997970 -0.0001723222 0.0000318328 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1614
" 3795.7378701065 0.0042288655 -0.0010411116 0.0001901524 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1615
" 985.8138826962 0.0187975202 -0.0046890691 0.0008718578 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1616
" 302.7884326942 0.0687646112 -0.0175180517 0.0031871723 0.0000000000 -0.0012633822 0.0000000000 0.0000000000 0.0000000000\n"
1617
" 103.1219260258 0.1965820685 -0.0542917187 0.0102229243 0.0000000000 -0.0055996166 0.0000000000 0.0000000000 0.0000000000\n"
1618
" 37.9946819901 0.3853147762 -0.1258294332 0.0229101289 0.0000000000 -0.0260567422 0.0000000000 0.0000000000 0.0000000000\n"
1619
" 14.7704405101 0.3818197180 -0.1864438254 0.0376735175 0.0000000000 -0.0909943900 0.0000000000 0.0000000000 0.0000000000\n"
1620
" 5.8005968867 0.0996875920 -0.0067937817 -0.0040418885 0.0000000000 -0.2388788121 0.0000000000 0.0000000000 0.0000000000\n"
1621
" 2.2568321873 -0.0028473835 0.4371568026 -0.0847080121 0.0000000000 -0.3819119184 0.0000000000 0.0000000000 0.0000000000\n"
1622
" 0.8574123124 0.0015751503 0.5578917664 -0.2235245000 0.0000000000 -0.3665265555 1.0000000000 0.0000000000 0.0000000000\n"
1623
" 0.3102401678 -0.0004707246 0.1358955383 0.0003703549 0.0000000000 -0.1521385722 0.0000000000 1.0000000000 0.0000000000\n"
1624
" 0.0425973682 0.0000637435 -0.0014197920 1.0326168980 1.0000000000 -0.0040572054 0.0000000000 0.0000000000 1.0000000000\n"
1625
" 3 2 2 1 1\n"
1626
" 0.1169000000 1.0000000000\n"
1627
"#"
,
"\n"
1628
"Mg DZVP-ALL-PADE\n"
1629
" 2\n"
1630
" 1 0 1 12 4 4\n"
1631
" 24563.3509341519 0.0007501763 -0.0001898742 0.0000432716 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1632
" 4098.7281652598 0.0049866285 -0.0012662269 0.0002886160 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1633
" 1006.0693449047 0.0236248415 -0.0060608521 0.0013824537 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1634
" 296.0583569831 0.0889264612 -0.0236070994 0.0053960194 0.0000000000 -0.0019014218 0.0000000000 0.0000000000 0.0000000000\n"
1635
" 97.5602425330 0.2498577261 -0.0728218452 0.0167469733 0.0000000000 -0.0091160713 0.0000000000 0.0000000000 0.0000000000\n"
1636
" 35.0026526821 0.4370249965 -0.1609409689 0.0376024877 0.0000000000 -0.0414328941 0.0000000000 0.0000000000 0.0000000000\n"
1637
" 13.2894359607 0.3137343310 -0.1793620369 0.0434617096 0.0000000000 -0.1416149186 0.0000000000 0.0000000000 0.0000000000\n"
1638
" 5.0406635723 0.0348223238 0.1488145108 -0.0386567967 0.0000000000 -0.3285471023 0.0000000000 0.0000000000 0.0000000000\n"
1639
" 1.8767656586 0.0002090057 0.6227623758 -0.2075293171 0.0000000000 -0.4342370572 0.0000000000 0.0000000000 0.0000000000\n"
1640
" 0.6740386983 -0.0003911930 0.3832848322 -0.2221884917 0.0000000000 -0.2719424179 1.0000000000 0.0000000000 0.0000000000\n"
1641
" 0.1488350316 0.0001705201 0.0091106555 0.4513483785 0.0000000000 -0.0274310878 0.0000000000 1.0000000000 0.0000000000\n"
1642
" 0.0515990826 -0.0000693922 -0.0006594960 0.6960710466 1.0000000000 0.0065925450 0.0000000000 0.0000000000 1.0000000000\n"
1643
" 3 2 2 1 1\n"
1644
" 0.1870000000 1.0000000000\n"
1645
"#"
,
"\n"
1646
"Al DZVP-ALL-PADE\n"
1647
" 2\n"
1648
" 1 0 1 12 4 4\n"
1649
" 27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1650
" 4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1651
" 1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1652
" 346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 -0.0020283510 0.0003943314 0.0000000000 0.0000000000\n"
1653
" 114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 -0.0096153064 0.0020649970 0.0000000000 0.0000000000\n"
1654
" 41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 -0.0438990222 0.0086117474 0.0000000000 0.0000000000\n"
1655
" 15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 -0.1486831836 0.0325680927 0.0000000000 0.0000000000\n"
1656
" 6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 -0.3395431168 0.0689924793 0.0000000000 0.0000000000\n"
1657
" 2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 -0.4356046359 0.1128895908 0.0000000000 0.0000000000\n"
1658
" 0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000 0.0000000000\n"
1659
" 0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 0.0000000000 -0.0176080423 -0.4885175925 0.0000000000 1.0000000000\n"
1660
" 0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 1.0000000000 0.0038180642 -0.5990452444 1.0000000000 0.0000000000\n"
1661
" 3 2 2 1 1\n"
1662
" 0.3000000000 1.0000000000\n"
1663
"#"
,
"\n"
1664
"Si DZVP-ALL-PADE\n"
1665
" 2\n"
1666
" 1 0 1 12 4 4\n"
1667
" 34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1668
" 5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1669
" 1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1670
" 411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 0.0000000000\n"
1671
" 135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 0.0000000000\n"
1672
" 48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 0.0000000000\n"
1673
" 18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 0.0000000000\n"
1674
" 7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 0.0000000000\n"
1675
" 2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 0.0000000000\n"
1676
" 1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 0.0000000000\n"
1677
" 0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 0.0000000000 -0.0131604244 -0.5256989764 0.0000000000 1.0000000000\n"
1678
" 0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 1.0000000000 0.0021025311 -0.5604030966 1.0000000000 0.0000000000\n"
1679
" 3 2 2 1 1\n"
1680
" 0.4500000000 1.0000000000\n"
1681
"#"
,
"\n"
1682
"P DZVP-ALL-PADE\n"
1683
" 2\n"
1684
" 1 0 1 12 4 4\n"
1685
" 36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1686
" 6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1687
" 1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1688
" 450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 -0.0023114207 0.0005787895 0.0000000000 0.0000000000\n"
1689
" 147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 -0.0110744755 0.0029302708 0.0000000000 0.0000000000\n"
1690
" 52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 -0.0514807115 0.0130835082 0.0000000000 0.0000000000\n"
1691
" 20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 -0.1716941092 0.0469534420 0.0000000000 0.0000000000\n"
1692
" 7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 -0.3732355043 0.1006399940 0.0000000000 0.0000000000\n"
1693
" 2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 -0.4305581327 0.1364700825 0.0000000000 0.0000000000\n"
1694
" 1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000 0.0000000000\n"
1695
" 0.3417880814 -0.0005342995 0.0006613566 0.7764969105 0.0000000000 -0.0060298501 -0.5504601345 0.0000000000 1.0000000000\n"
1696
" 0.1040262651 0.0001624777 0.0012215196 0.4569656329 1.0000000000 0.0003271252 -0.5191181650 1.0000000000 0.0000000000\n"
1697
" 3 2 2 1 1\n"
1698
" 0.5500000000 1.0000000000\n"
1699
"#"
,
"\n"
1700
"S DZVP-ALL-PADE\n"
1701
" 2\n"
1702
" 1 0 1 12 4 4\n"
1703
" 43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1704
" 7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1705
" 1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1706
" 498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 0.0000000000\n"
1707
" 162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 0.0000000000\n"
1708
" 57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 0.0000000000\n"
1709
" 21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 0.0000000000\n"
1710
" 8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 0.0000000000\n"
1711
" 3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 0.0000000000\n"
1712
" 1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 0.0000000000\n"
1713
" 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 0.0000000000 0.0006566296 -0.5644015152 0.0000000000 1.0000000000\n"
1714
" 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 1.0000000000 -0.0009601988 -0.4712031290 1.0000000000 0.0000000000\n"
1715
" 3 2 2 1 1\n"
1716
" 0.6500000000 1.0000000000\n"
1717
"#"
,
"\n"
1718
"Cl DZVP-ALL-PADE\n"
1719
" 2\n"
1720
" 1 0 1 12 4 4\n"
1721
" 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1722
" 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1723
" 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1724
" 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 0.0000000000\n"
1725
" 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 0.0000000000\n"
1726
" 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 0.0000000000\n"
1727
" 23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 0.0000000000\n"
1728
" 9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 0.0000000000\n"
1729
" 3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 0.0000000000\n"
1730
" 1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 0.0000000000\n"
1731
" 0.4597935393 0.0010574389 -0.0118044292 0.8393540477 0.0000000000 0.0044892009 -0.5671711751 0.0000000000 1.0000000000\n"
1732
" 0.1452937050 -0.0002882406 0.0030417630 0.3658485618 1.0000000000 -0.0015760776 -0.4254457201 1.0000000000 0.0000000000\n"
1733
" 3 2 2 1 1\n"
1734
" 0.7500000000 1.0000000000\n"
1735
"#"
,
"\n"
1736
"Ar DZVP-ALL-PADE\n"
1737
" 2\n"
1738
" 1 0 1 12 4 4\n"
1739
" 53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1740
" 8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1741
" 2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1742
" 622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 0.0000000000\n"
1743
" 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 0.0000000000\n"
1744
" 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 0.0000000000\n"
1745
" 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 0.0000000000\n"
1746
" 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 0.0000000000\n"
1747
" 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 0.0000000000\n"
1748
" 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 0.0000000000\n"
1749
" 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 0.0000000000 0.0056716141 -0.5665305364 0.0000000000 1.0000000000\n"
1750
" 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 1.0000000000 -0.0017347653 -0.3971352648 1.0000000000 0.0000000000\n"
1751
" 3 2 2 1 1\n"
1752
" 0.8500000000 1.0000000000\n"
1753
"#"
,
"\n"
1754
"H DZV-ALL-PADE-NEW\n"
1755
" 1\n"
1756
" 1 0 0 5 2\n"
1757
" 47.6766821949 -0.0039912598 0.0000000000\n"
1758
" 7.2138252786 -0.0254871433 0.0000000000\n"
1759
" 1.6553477814 -0.1498103667 0.0000000000\n"
1760
" 0.4620756821 -0.2465524925 0.0000000000\n"
1761
" 0.1633279056 -0.6895969065 1.0000000000\n"
1762
"#"
,
"\n"
1763
"H DZVP-ALL-PADE-NEW\n"
1764
" 2\n"
1765
" 1 0 0 5 2\n"
1766
" 47.6766821949 -0.0039912598 0.0000000000\n"
1767
" 7.2138252786 -0.0254871433 0.0000000000\n"
1768
" 1.6553477814 -0.1498103667 0.0000000000\n"
1769
" 0.4620756821 -0.2465524925 0.0000000000\n"
1770
" 0.1633279056 -0.6895969065 1.0000000000\n"
1771
" 2 1 1 1 1\n"
1772
" 0.7000000000 1.0000000000\n"
1773
"#"
,
"\n"
1774
"He DZV-ALL-PADE-NEW\n"
1775
" 1\n"
1776
" 1 0 0 6 2\n"
1777
" 204.6501154200 0.0030044482 0.0000000000\n"
1778
" 31.4140748450 0.0221284099 0.0000000000\n"
1779
" 7.2438462856 0.1007469582 0.0000000000\n"
1780
" 2.0171174742 0.2853415709 0.0000000000\n"
1781
" 0.5990792530 0.4724594508 0.0000000000\n"
1782
" 0.1799489287 0.2977187692 1.0000000000\n"
1783
"#"
,
"\n"
1784
"He DZVP-ALL-PADE-NEW\n"
1785
" 2\n"
1786
" 1 0 0 6 2\n"
1787
" 204.6501154200 0.0030044482 0.0000000000\n"
1788
" 31.4140748450 0.0221284099 0.0000000000\n"
1789
" 7.2438462856 0.1007469582 0.0000000000\n"
1790
" 2.0171174742 0.2853415709 0.0000000000\n"
1791
" 0.5990792530 0.4724594508 0.0000000000\n"
1792
" 0.1799489287 0.2977187692 1.0000000000\n"
1793
" 2 1 1 1 1\n"
1794
" 0.7000000000 1.0000000000\n"
1795
"#"
,
"\n"
1796
"Li DZV-ALL-PADE-NEW\n"
1797
" 1\n"
1798
" 1 0 0 9 3\n"
1799
" 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000\n"
1800
" 212.3358889800 -0.0061171237 0.0010947690 0.0000000000\n"
1801
" 48.4297216336 -0.0308807676 0.0055808506 0.0000000000\n"
1802
" 13.7257942708 -0.1130599452 0.0210246402 0.0000000000\n"
1803
" 4.3982155076 -0.2859257427 0.0578894771 0.0000000000\n"
1804
" 1.4963572281 -0.4501773541 0.1151205889 0.0000000000\n"
1805
" 0.5121133007 -0.2748376742 0.1143680207 0.0000000000\n"
1806
" 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000\n"
1807
" 0.0269341112 0.0043968126 -0.5468255164 1.0000000000\n"
1808
"#"
,
"\n"
1809
"Li DZVP-ALL-PADE-NEW\n"
1810
" 1\n"
1811
" 1 0 1 9 3 2\n"
1812
" 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 0.0000000000 0.0000000000\n"
1813
" 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 0.0000000000 0.0000000000\n"
1814
" 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 0.0000000000 0.0000000000\n"
1815
" 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 0.0000000000 0.0000000000\n"
1816
" 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 0.0000000000 0.0000000000\n"
1817
" 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 0.0000000000 0.0000000000\n"
1818
" 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 0.0000000000 0.0000000000\n"
1819
" 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 1.0000000000 0.0000000000\n"
1820
" 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 0.0000000000 1.0000000000\n"
1821
"#"
,
"\n"
1822
"Be DZV-ALL-PADE-NEW\n"
1823
" 1\n"
1824
" 1 0 0 9 3\n"
1825
" 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000\n"
1826
" 425.9069835160 -0.0054237190 0.0011215974 0.0000000000\n"
1827
" 96.6806600316 -0.0277505669 0.0057055932 0.0000000000\n"
1828
" 27.2706499785 -0.1041047062 0.0225470947 0.0000000000\n"
1829
" 8.7532305131 -0.2746537186 0.0630242360 0.0000000000\n"
1830
" 3.0282645637 -0.4478941550 0.1362247299 0.0000000000\n"
1831
" 1.0653214420 -0.2921373841 0.1257746042 0.0000000000\n"
1832
" 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000\n"
1833
" 0.0597629783 0.0044284677 -0.5743277205 1.0000000000\n"
1834
"#"
,
"\n"
1835
"Be DZVP-ALL-PADE-NEW\n"
1836
" 1\n"
1837
" 1 0 1 9 3 2\n"
1838
" 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 0.0000000000 0.0000000000\n"
1839
" 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 0.0000000000 0.0000000000\n"
1840
" 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 0.0000000000 0.0000000000\n"
1841
" 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 0.0000000000 0.0000000000\n"
1842
" 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 0.0000000000 0.0000000000\n"
1843
" 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 0.0000000000 0.0000000000\n"
1844
" 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 0.0000000000 0.0000000000\n"
1845
" 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 1.0000000000 0.0000000000\n"
1846
" 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 0.0000000000 1.0000000000\n"
1847
"#"
,
"\n"
1848
"B DZVP-ALL-PADE-NEW\n"
1849
" 2\n"
1850
" 1 0 1 9 3 2\n"
1851
" 2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000\n"
1852
" 416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000\n"
1853
" 94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000\n"
1854
" 26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000\n"
1855
" 8.4264760790 -0.4017468011 0.1087223068 0.0000000000 -0.0194224027 0.0000000000\n"
1856
" 2.8185756685 -0.4396258903 0.1880725583 0.0000000000 -0.0637848437 0.0000000000\n"
1857
" 0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 -0.2445403926 0.0000000000\n"
1858
" 0.2755692515 0.0087352964 -0.6622781443 0.0000000000 -0.4653071695 0.0000000000\n"
1859
" 0.0836350993 -0.0023332765 -0.4345757818 1.0000000000 -0.4454718873 1.0000000000\n"
1860
" 3 2 2 1 1\n"
1861
" 0.4000000000 1.0000000000\n"
1862
"#"
,
"\n"
1863
"C DZVP-ALL-PADE-NEW\n"
1864
" 2\n"
1865
" 1 0 1 9 3 2\n"
1866
" 4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000\n"
1867
" 642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000\n"
1868
" 146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000\n"
1869
" 41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000\n"
1870
" 12.8905294328 -0.4010362654 0.1123583959 0.0000000000 -0.0207269323 0.0000000000\n"
1871
" 4.2578431902 -0.4506526871 0.2000200876 0.0000000000 -0.0735133778 0.0000000000\n"
1872
" 1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 -0.2717786632 0.0000000000\n"
1873
" 0.4108076579 0.0083827453 -0.6803273620 0.0000000000 -0.4752358588 0.0000000000\n"
1874
" 0.1203105299 -0.0021601474 -0.4075981685 1.0000000000 -0.4103141270 1.0000000000\n"
1875
" 3 2 2 1 1\n"
1876
" 0.6000000000 1.0000000000\n"
1877
"#"
,
"\n"
1878
"C DZVP-ALL-PADE-NEW-CONFINED\n"
1879
" 2\n"
1880
" 1 0 1 9 3 2\n"
1881
" 4632.6109261696 -0.0010491808 0.0002461448 0.0000000000 0.0000000000 0.0000000000\n"
1882
" 743.7957159823 -0.0073693327 0.0017441253 0.0000000000 0.0000000000 0.0000000000\n"
1883
" 176.9921440195 -0.0356124607 0.0084765994 0.0000000000 0.0000000000 0.0000000000\n"
1884
" 51.1239838771 -0.1296976533 0.0325377884 0.0000000000 0.0000000000 0.0000000000\n"
1885
" 16.3281731915 -0.3377322464 0.0944035645 0.0000000000 -0.0162087526 0.0000000000\n"
1886
" 5.5265358443 -0.4718174357 0.1851968433 0.0000000000 -0.0517011722 0.0000000000\n"
1887
" 1.8931812532 -0.1789961518 0.0990225545 0.0000000000 -0.2045873835 0.0000000000\n"
1888
" 0.6098030227 0.0053187867 -0.4713283667 0.0000000000 -0.4496981983 0.0000000000\n"
1889
" 0.2069219808 -0.0024734214 -0.6664084300 1.0000000000 -0.4809024290 1.0000000000\n"
1890
" 3 2 2 1 1\n"
1891
" 0.6000000000 1.0000000000\n"
1892
"#"
,
"\n"
1893
"N DZVP-ALL-PADE-NEW\n"
1894
" 2\n"
1895
" 1 0 1 9 3 2\n"
1896
" 6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000\n"
1897
" 942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000\n"
1898
" 215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000\n"
1899
" 60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000\n"
1900
" 18.6046423067 -0.3979589501 0.1133930134 0.0000000000 -0.0210878424 0.0000000000\n"
1901
" 6.0687801071 -0.4619961627 0.2073232497 0.0000000000 -0.0789077492 0.0000000000\n"
1902
" 1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 -0.2857497167 0.0000000000\n"
1903
" 0.5794472569 0.0081210319 -0.6849844121 0.0000000000 -0.4787797641 0.0000000000\n"
1904
" 0.1652321868 -0.0020517293 -0.4012545190 1.0000000000 -0.3946908536 1.0000000000\n"
1905
" 3 2 2 1 1\n"
1906
" 0.7000000000 1.0000000000\n"
1907
"#"
,
"\n"
1908
"O DZVP-ALL-PADE-NEW\n"
1909
" 2\n"
1910
" 1 0 1 9 3 2\n"
1911
" 8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000\n"
1912
" 1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000\n"
1913
" 297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000\n"
1914
" 83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000\n"
1915
" 25.4219803948 -0.3957081736 0.1138918674 0.0000000000 -0.0212313047 0.0000000000\n"
1916
" 8.2002946495 -0.4708819153 0.2122924071 0.0000000000 -0.0827974544 0.0000000000\n"
1917
" 2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 -0.2949296208 0.0000000000\n"
1918
" 0.7764121612 0.0078325892 -0.6868639954 0.0000000000 -0.4802452851 0.0000000000\n"
1919
" 0.2169654766 -0.0019439564 -0.3986265721 1.0000000000 -0.3854659989 1.0000000000\n"
1920
" 3 2 2 1 1\n"
1921
" 0.8000000000 1.0000000000\n"
1922
"#"
,
"\n"
1923
"F DZVP-ALL-PADE-NEW\n"
1924
" 2\n"
1925
" 1 0 1 9 3 2\n"
1926
" 11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000\n"
1927
" 1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000\n"
1928
" 395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000\n"
1929
" 109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000\n"
1930
" 33.3170603602 -0.3943357740 0.1142516978 0.0000000000 -0.0213060126 0.0000000000\n"
1931
" 10.6395997010 -0.4778632959 0.2159190584 0.0000000000 -0.0858798131 0.0000000000\n"
1932
" 3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 -0.3015970754 0.0000000000\n"
1933
" 1.0004259330 0.0075046051 -0.6878291319 0.0000000000 -0.4808474043 0.0000000000\n"
1934
" 0.2751462303 -0.0018293410 -0.3969701556 1.0000000000 -0.3792605287 1.0000000000\n"
1935
" 3 2 2 1 1\n"
1936
" 1.0000000000 1.0000000000\n"
1937
"#"
,
"\n"
1938
"Ne DZVP-ALL-PADE-NEW\n"
1939
" 2\n"
1940
" 1 0 1 9 3 2\n"
1941
" 14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000\n"
1942
" 2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000\n"
1943
" 508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000\n"
1944
" 140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000\n"
1945
" 42.2868226841 -0.3936017844 0.1145689028 0.0000000000 -0.0213531723 0.0000000000\n"
1946
" 13.3814738310 -0.4835123748 0.2187087359 0.0000000000 -0.0884397798 0.0000000000\n"
1947
" 4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 -0.3067173307 0.0000000000\n"
1948
" 1.2509672859 0.0071501025 -0.6884074486 0.0000000000 -0.4810347809 0.0000000000\n"
1949
" 0.3396248365 -0.0017103909 -0.3956395896 1.0000000000 -0.3747659865 1.0000000000\n"
1950
" 3 2 2 1 1\n"
1951
" 1.2000000000 1.0000000000\n"
1952
"#"
,
"\n"
1953
"Na DZVP-ALL-PADE-NEW\n"
1954
" 2\n"
1955
" 1 0 1 12 4 3\n"
1956
" 21394.4924408352 0.0006997970 -0.0001723222 0.0000318328 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1957
" 3795.7378701065 0.0042288655 -0.0010411116 0.0001901524 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1958
" 985.8138826962 0.0187975202 -0.0046890691 0.0008718578 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1959
" 302.7884326942 0.0687646112 -0.0175180517 0.0031871723 0.0000000000 -0.0012633822 0.0000000000 0.0000000000\n"
1960
" 103.1219260258 0.1965820685 -0.0542917187 0.0102229243 0.0000000000 -0.0055996166 0.0000000000 0.0000000000\n"
1961
" 37.9946819901 0.3853147762 -0.1258294332 0.0229101289 0.0000000000 -0.0260567422 0.0000000000 0.0000000000\n"
1962
" 14.7704405101 0.3818197180 -0.1864438254 0.0376735175 0.0000000000 -0.0909943900 0.0000000000 0.0000000000\n"
1963
" 5.8005968867 0.0996875920 -0.0067937817 -0.0040418885 0.0000000000 -0.2388788121 0.0000000000 0.0000000000\n"
1964
" 2.2568321873 -0.0028473835 0.4371568026 -0.0847080121 0.0000000000 -0.3819119184 0.0000000000 0.0000000000\n"
1965
" 0.8574123124 0.0015751503 0.5578917664 -0.2235245000 0.0000000000 -0.3665265555 0.0000000000 0.0000000000\n"
1966
" 0.3102401678 -0.0004707246 0.1358955383 0.0003703549 0.0000000000 -0.1521385722 1.0000000000 0.0000000000\n"
1967
" 0.0425973682 0.0000637435 -0.0014197920 1.0326168980 1.0000000000 -0.0040572054 0.0000000000 1.0000000000\n"
1968
" 3 2 2 1 1\n"
1969
" 0.1169000000 1.0000000000\n"
1970
"#"
,
"\n"
1971
"Mg DZVP-ALL-PADE-NEW\n"
1972
" 2\n"
1973
" 1 0 1 12 4 3\n"
1974
" 24563.3509341519 0.0007501763 -0.0001898742 0.0000432716 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1975
" 4098.7281652598 0.0049866285 -0.0012662269 0.0002886160 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1976
" 1006.0693449047 0.0236248415 -0.0060608521 0.0013824537 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1977
" 296.0583569831 0.0889264612 -0.0236070994 0.0053960194 0.0000000000 -0.0019014218 0.0000000000 0.0000000000\n"
1978
" 97.5602425330 0.2498577261 -0.0728218452 0.0167469733 0.0000000000 -0.0091160713 0.0000000000 0.0000000000\n"
1979
" 35.0026526821 0.4370249965 -0.1609409689 0.0376024877 0.0000000000 -0.0414328941 0.0000000000 0.0000000000\n"
1980
" 13.2894359607 0.3137343310 -0.1793620369 0.0434617096 0.0000000000 -0.1416149186 0.0000000000 0.0000000000\n"
1981
" 5.0406635723 0.0348223238 0.1488145108 -0.0386567967 0.0000000000 -0.3285471023 0.0000000000 0.0000000000\n"
1982
" 1.8767656586 0.0002090057 0.6227623758 -0.2075293171 0.0000000000 -0.4342370572 0.0000000000 0.0000000000\n"
1983
" 0.6740386983 -0.0003911930 0.3832848322 -0.2221884917 0.0000000000 -0.2719424179 0.0000000000 0.0000000000\n"
1984
" 0.1488350316 0.0001705201 0.0091106555 0.4513483785 0.0000000000 -0.0274310878 1.0000000000 0.0000000000\n"
1985
" 0.0515990826 -0.0000693922 -0.0006594960 0.6960710466 1.0000000000 0.0065925450 0.0000000000 1.0000000000\n"
1986
" 3 2 2 1 1\n"
1987
" 0.1870000000 1.0000000000\n"
1988
"#"
,
"\n"
1989
"Al DZVP-ALL-PADE-NEW\n"
1990
" 2\n"
1991
" 1 0 1 12 4 3\n"
1992
" 27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1993
" 4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1994
" 1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1995
" 346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 -0.0020283510 0.0003943314 0.0000000000\n"
1996
" 114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 -0.0096153064 0.0020649970 0.0000000000\n"
1997
" 41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 -0.0438990222 0.0086117474 0.0000000000\n"
1998
" 15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 -0.1486831836 0.0325680927 0.0000000000\n"
1999
" 6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 -0.3395431168 0.0689924793 0.0000000000\n"
2000
" 2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 -0.4356046359 0.1128895908 0.0000000000\n"
2001
" 0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000\n"
2002
" 0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 0.0000000000 -0.0176080423 -0.4885175925 0.0000000000\n"
2003
" 0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 1.0000000000 0.0038180642 -0.5990452444 1.0000000000\n"
2004
" 3 2 2 1 1\n"
2005
" 0.3000000000 1.0000000000\n"
2006
"#"
,
"\n"
2007
"Si DZVP-ALL-PADE-NEW\n"
2008
" 2\n"
2009
" 1 0 1 12 4 3\n"
2010
" 34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2011
" 5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2012
" 1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2013
" 411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 -0.0020435691 0.0004608501 0.0000000000\n"
2014
" 135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 -0.0098284202 0.0024034582 0.0000000000\n"
2015
" 48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 -0.0454264531 0.0103657478 0.0000000000\n"
2016
" 18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 -0.1542320032 0.0386846044 0.0000000000\n"
2017
" 7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 -0.3498959381 0.0835955571 0.0000000000\n"
2018
" 2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 -0.4363611647 0.1290968861 0.0000000000\n"
2019
" 1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000\n"
2020
" 0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 0.0000000000 -0.0131604244 -0.5256989764 0.0000000000\n"
2021
" 0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 1.0000000000 0.0021025311 -0.5604030966 1.0000000000\n"
2022
" 3 2 2 1 1\n"
2023
" 0.4500000000 1.0000000000\n"
2024
"#"
,
"\n"
2025
"Si DZVP-ALL-PADE-NEW-CONFINED\n"
2026
" 2\n"
2027
" 1 0 1 12 4 3\n"
2028
" 34205.8807706528 -0.0007250833 -0.0001923205 -0.0000562487 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2029
" 5862.8987880849 -0.0046320509 -0.0012317373 -0.0003597167 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2030
" 1469.7841832649 -0.0215037349 -0.0057791418 -0.0016933695 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2031
" 437.7710897905 -0.0808773954 -0.0224211779 -0.0065639379 0.0000000000 -0.0018310926 0.0004497923 0.0000000000\n"
2032
" 145.2906854908 -0.2311846174 -0.0700642670 -0.0207468988 0.0000000000 -0.0086848321 0.0022634300 0.0000000000\n"
2033
" 52.4935101069 -0.4235892976 -0.1594640775 -0.0477647759 0.0000000000 -0.0401672864 0.0099776953 0.0000000000\n"
2034
" 20.1350286776 -0.3395538298 -0.1966123125 -0.0622802590 0.0000000000 -0.1384353363 0.0369505072 0.0000000000\n"
2035
" 7.7970699880 -0.0514349592 0.1015781624 0.0362142447 0.0000000000 -0.3280724073 0.0855552742 0.0000000000\n"
2036
" 3.0126365952 0.0007938866 0.6138991409 0.2684108647 0.0000000000 -0.4389286243 0.1342617724 0.0000000000\n"
2037
" 1.1536933283 0.0000152963 0.4217267721 0.3164997698 0.0000000000 -0.2544553578 -0.0014632113 0.0000000000\n"
2038
" 0.3215383280 -0.0000675058 0.0171213835 -0.5537569632 0.0000000000 -0.0222713737 -0.4583562382 0.0000000000\n"
2039
" 0.1132249636 0.0000282717 -0.0013106938 -0.6608856513 1.0000000000 0.0035467037 -0.6194427763 1.0000000000\n"
2040
" 3 2 2 1 1\n"
2041
" 0.4500000000 1.0000000000\n"
2042
"#"
,
"\n"
2043
"P DZVP-ALL-PADE-NEW\n"
2044
" 2\n"
2045
" 1 0 1 12 4 3\n"
2046
" 36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2047
" 6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2048
" 1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2049
" 450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 -0.0023114207 0.0005787895 0.0000000000\n"
2050
" 147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 -0.0110744755 0.0029302708 0.0000000000\n"
2051
" 52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 -0.0514807115 0.0130835082 0.0000000000\n"
2052
" 20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 -0.1716941092 0.0469534420 0.0000000000\n"
2053
" 7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 -0.3732355043 0.1006399940 0.0000000000\n"
2054
" 2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 -0.4305581327 0.1364700825 0.0000000000\n"
2055
" 1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000\n"
2056
" 0.3417880814 -0.0005342995 0.0006613566 0.7764969105 0.0000000000 -0.0060298501 -0.5504601345 0.0000000000\n"
2057
" 0.1040262651 0.0001624777 0.0012215196 0.4569656329 1.0000000000 0.0003271252 -0.5191181650 1.0000000000\n"
2058
" 3 2 2 1 1\n"
2059
" 0.5500000000 1.0000000000\n"
2060
"#"
,
"\n"
2061
"S DZVP-ALL-PADE-NEW\n"
2062
" 2\n"
2063
" 1 0 1 12 4 3\n"
2064
" 43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2065
" 7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2066
" 1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2067
" 498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 -0.0025280039 0.0006830870 0.0000000000\n"
2068
" 162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 -0.0122585511 0.0034185387 0.0000000000\n"
2069
" 57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 -0.0575128029 0.0158200681 0.0000000000\n"
2070
" 21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 -0.1899219376 0.0551163883 0.0000000000\n"
2071
" 8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 -0.3975202657 0.1178364339 0.0000000000\n"
2072
" 3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 -0.4219856265 0.1353291071 0.0000000000\n"
2073
" 1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000\n"
2074
" 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 0.0000000000 0.0006566296 -0.5644015152 0.0000000000\n"
2075
" 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 1.0000000000 -0.0009601988 -0.4712031290 1.0000000000\n"
2076
" 3 2 2 1 1\n"
2077
" 0.6500000000 1.0000000000\n"
2078
"#"
,
"\n"
2079
"Cl DZVP-ALL-PADE-NEW\n"
2080
" 2\n"
2081
" 1 0 1 12 4 3\n"
2082
" 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2083
" 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2084
" 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2085
" 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 -0.0027461074 0.0007848141 0.0000000000\n"
2086
" 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 -0.0132763202 0.0038538083 0.0000000000\n"
2087
" 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 -0.0625171637 0.0182320502 0.0000000000\n"
2088
" 23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 -0.2041393264 0.0620073474 0.0000000000\n"
2089
" 9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 -0.4143068471 0.1319770088 0.0000000000\n"
2090
" 3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 -0.4107049745 0.1291981811 0.0000000000\n"
2091
" 1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000\n"
2092
" 0.4597935393 0.0010574389 -0.0118044292 0.8393540477 0.0000000000 0.0044892009 -0.5671711751 0.0000000000\n"
2093
" 0.1452937050 -0.0002882406 0.0030417630 0.3658485618 1.0000000000 -0.0015760776 -0.4254457201 1.0000000000\n"
2094
" 3 2 2 1 1\n"
2095
" 0.7500000000 1.0000000000\n"
2096
"#"
,
"\n"
2097
"Ar DZVP-ALL-PADE-NEW\n"
2098
" 2\n"
2099
" 1 0 1 12 4 3\n"
2100
" 53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2101
" 8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2102
" 2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2103
" 622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 -0.0027433029 0.0008170301 0.0000000000\n"
2104
" 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 -0.0134329689 0.0040333465 0.0000000000\n"
2105
" 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 -0.0636580890 0.0193733027 0.0000000000\n"
2106
" 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 -0.2085598634 0.0657449676 0.0000000000\n"
2107
" 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 -0.4214027465 0.1412356088 0.0000000000\n"
2108
" 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 -0.4060028434 0.1270698508 0.0000000000\n"
2109
" 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000\n"
2110
" 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 0.0000000000 0.0056716141 -0.5665305364 0.0000000000\n"
2111
" 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 1.0000000000 -0.0017347653 -0.3971352648 1.0000000000\n"
2112
" 3 2 2 1 1\n"
2113
" 0.8500000000 1.0000000000\n"
2114
"#"
,
"\n"
2115
"H TZV-ALL-PADE\n"
2116
" 1\n"
2117
" 1 0 0 5 3\n"
2118
" 47.6766821949 -0.0039912598 0.0000000000 0.0000000000\n"
2119
" 7.2138252786 -0.0254871433 0.0000000000 0.0000000000\n"
2120
" 1.6553477814 -0.1498103667 0.0000000000 0.0000000000\n"
2121
" 0.4620756821 -0.2465524925 1.0000000000 0.0000000000\n"
2122
" 0.1633279056 -0.6895969065 0.0000000000 1.0000000000\n"
2123
"#"
,
"\n"
2124
"H TZVP-ALL-PADE\n"
2125
" 2\n"
2126
" 1 0 0 5 3\n"
2127
" 47.6766821949 -0.0039912598 0.0000000000 0.0000000000\n"
2128
" 7.2138252786 -0.0254871433 0.0000000000 0.0000000000\n"
2129
" 1.6553477814 -0.1498103667 0.0000000000 0.0000000000\n"
2130
" 0.4620756821 -0.2465524925 1.0000000000 0.0000000000\n"
2131
" 0.1633279056 -0.6895969065 0.0000000000 1.0000000000\n"
2132
" 2 1 1 1 1\n"
2133
" 0.7000000000 1.0000000000\n"
2134
"#"
,
"\n"
2135
"He TZV-ALL-PADE\n"
2136
" 1\n"
2137
" 1 0 0 6 3\n"
2138
" 204.6501154200 0.0030044482 0.0000000000 0.0000000000\n"
2139
" 31.4140748450 0.0221284099 0.0000000000 0.0000000000\n"
2140
" 7.2438462856 0.1007469582 0.0000000000 0.0000000000\n"
2141
" 2.0171174742 0.2853415709 0.0000000000 0.0000000000\n"
2142
" 0.5990792530 0.4724594508 1.0000000000 0.0000000000\n"
2143
" 0.1799489287 0.2977187692 0.0000000000 1.0000000000\n"
2144
"#"
,
"\n"
2145
"He TZVP-ALL-PADE\n"
2146
" 2\n"
2147
" 1 0 0 6 3\n"
2148
" 204.6501154200 0.0030044482 0.0000000000 0.0000000000\n"
2149
" 31.4140748450 0.0221284099 0.0000000000 0.0000000000\n"
2150
" 7.2438462856 0.1007469582 0.0000000000 0.0000000000\n"
2151
" 2.0171174742 0.2853415709 0.0000000000 0.0000000000\n"
2152
" 0.5990792530 0.4724594508 1.0000000000 0.0000000000\n"
2153
" 0.1799489287 0.2977187692 0.0000000000 1.0000000000\n"
2154
" 2 1 1 1 1\n"
2155
" 0.7000000000 1.0000000000\n"
2156
"#"
,
"\n"
2157
"B TZVP-ALL-PADE\n"
2158
" 2\n"
2159
" 1 0 1 9 4 3\n"
2160
" 2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2161
" 416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2162
" 94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2163
" 26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2164
" 8.4264760790 -0.4017468011 0.1087223068 0.0000000000 0.0000000000 -0.0194224027 0.0000000000 0.0000000000\n"
2165
" 2.8185756685 -0.4396258903 0.1880725583 0.0000000000 0.0000000000 -0.0637848437 0.0000000000 0.0000000000\n"
2166
" 0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 0.0000000000 -0.2445403926 0.0000000000 0.0000000000\n"
2167
" 0.2755692515 0.0087352964 -0.6622781443 1.0000000000 0.0000000000 -0.4653071695 1.0000000000 0.0000000000\n"
2168
" 0.0836350993 -0.0023332765 -0.4345757818 0.0000000000 1.0000000000 -0.4454718873 0.0000000000 1.0000000000\n"
2169
" 3 2 2 1 1\n"
2170
" 0.4000000000 1.0000000000\n"
2171
"#"
,
"\n"
2172
"C TZVP-ALL-PADE\n"
2173
" 2\n"
2174
" 1 0 1 9 4 3\n"
2175
" 4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2176
" 642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2177
" 146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2178
" 41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2179
" 12.8905294328 -0.4010362654 0.1123583959 0.0000000000 0.0000000000 -0.0207269323 0.0000000000 0.0000000000\n"
2180
" 4.2578431902 -0.4506526871 0.2000200876 0.0000000000 0.0000000000 -0.0735133778 0.0000000000 0.0000000000\n"
2181
" 1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 0.0000000000 -0.2717786632 0.0000000000 0.0000000000\n"
2182
" 0.4108076579 0.0083827453 -0.6803273620 1.0000000000 0.0000000000 -0.4752358588 1.0000000000 0.0000000000\n"
2183
" 0.1203105299 -0.0021601474 -0.4075981685 0.0000000000 1.0000000000 -0.4103141270 0.0000000000 1.0000000000\n"
2184
" 3 2 2 1 1\n"
2185
" 0.6000000000 1.0000000000\n"
2186
"#"
,
"\n"
2187
"N TZVP-ALL-PADE\n"
2188
" 2\n"
2189
" 1 0 1 9 4 3\n"
2190
" 6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2191
" 942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2192
" 215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2193
" 60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2194
" 18.6046423067 -0.3979589501 0.1133930134 0.0000000000 0.0000000000 -0.0210878424 0.0000000000 0.0000000000\n"
2195
" 6.0687801071 -0.4619961627 0.2073232497 0.0000000000 0.0000000000 -0.0789077492 0.0000000000 0.0000000000\n"
2196
" 1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 0.0000000000 -0.2857497167 0.0000000000 0.0000000000\n"
2197
" 0.5794472569 0.0081210319 -0.6849844121 1.0000000000 0.0000000000 -0.4787797641 1.0000000000 0.0000000000\n"
2198
" 0.1652321868 -0.0020517293 -0.4012545190 0.0000000000 1.0000000000 -0.3946908536 0.0000000000 1.0000000000\n"
2199
" 3 2 2 1 1\n"
2200
" 0.7000000000 1.0000000000\n"
2201
"#"
,
"\n"
2202
"O TZVP-ALL-PADE\n"
2203
" 2\n"
2204
" 1 0 1 9 4 3\n"
2205
" 8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2206
" 1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2207
" 297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2208
" 83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2209
" 25.4219803948 -0.3957081736 0.1138918674 0.0000000000 0.0000000000 -0.0212313047 0.0000000000 0.0000000000\n"
2210
" 8.2002946495 -0.4708819153 0.2122924071 0.0000000000 0.0000000000 -0.0827974544 0.0000000000 0.0000000000\n"
2211
" 2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 0.0000000000 -0.2949296208 0.0000000000 0.0000000000\n"
2212
" 0.7764121612 0.0078325892 -0.6868639954 1.0000000000 0.0000000000 -0.4802452851 1.0000000000 0.0000000000\n"
2213
" 0.2169654766 -0.0019439564 -0.3986265721 0.0000000000 1.0000000000 -0.3854659989 0.0000000000 1.0000000000\n"
2214
" 3 2 2 1 1\n"
2215
" 0.8000000000 1.0000000000\n"
2216
"#"
,
"\n"
2217
"F TZVP-ALL-PADE\n"
2218
" 2\n"
2219
" 1 0 1 9 4 3\n"
2220
" 11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2221
" 1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2222
" 395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2223
" 109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2224
" 33.3170603602 -0.3943357740 0.1142516978 0.0000000000 0.0000000000 -0.0213060126 0.0000000000 0.0000000000\n"
2225
" 10.6395997010 -0.4778632959 0.2159190584 0.0000000000 0.0000000000 -0.0858798131 0.0000000000 0.0000000000\n"
2226
" 3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 0.0000000000 -0.3015970754 0.0000000000 0.0000000000\n"
2227
" 1.0004259330 0.0075046051 -0.6878291319 1.0000000000 0.0000000000 -0.4808474043 1.0000000000 0.0000000000\n"
2228
" 0.2751462303 -0.0018293410 -0.3969701556 0.0000000000 1.0000000000 -0.3792605287 0.0000000000 1.0000000000\n"
2229
" 3 2 2 1 1\n"
2230
" 1.0000000000 1.0000000000\n"
2231
"#"
,
"\n"
2232
"Ne TZVP-ALL-PADE\n"
2233
" 2\n"
2234
" 1 0 1 9 4 3\n"
2235
" 14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2236
" 2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2237
" 508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2238
" 140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2239
" 42.2868226841 -0.3936017844 0.1145689028 0.0000000000 0.0000000000 -0.0213531723 0.0000000000 0.0000000000\n"
2240
" 13.3814738310 -0.4835123748 0.2187087359 0.0000000000 0.0000000000 -0.0884397798 0.0000000000 0.0000000000\n"
2241
" 4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 0.0000000000 -0.3067173307 0.0000000000 0.0000000000\n"
2242
" 1.2509672859 0.0071501025 -0.6884074486 1.0000000000 0.0000000000 -0.4810347809 1.0000000000 0.0000000000\n"
2243
" 0.3396248365 -0.0017103909 -0.3956395896 0.0000000000 1.0000000000 -0.3747659865 0.0000000000 1.0000000000\n"
2244
" 3 2 2 1 1\n"
2245
" 1.2000000000 1.0000000000\n"
2246
"#"
,
"\n"
2247
"Al TZVP-ALL-PADE\n"
2248
" 2\n"
2249
" 1 0 1 12 5 4\n"
2250
" 27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2251
" 4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2252
" 1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2253
" 346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 0.0000000000 -0.0020283510 0.0003943314 0.0000000000 0.0000000000\n"
2254
" 114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 0.0000000000 -0.0096153064 0.0020649970 0.0000000000 0.0000000000\n"
2255
" 41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 0.0000000000 -0.0438990222 0.0086117474 0.0000000000 0.0000000000\n"
2256
" 15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 0.0000000000 -0.1486831836 0.0325680927 0.0000000000 0.0000000000\n"
2257
" 6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 0.0000000000 -0.3395431168 0.0689924793 0.0000000000 0.0000000000\n"
2258
" 2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 0.0000000000 -0.4356046359 0.1128895908 0.0000000000 0.0000000000\n"
2259
" 0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000 0.0000000000\n"
2260
" 0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 1.0000000000 0.0000000000 -0.0176080423 -0.4885175925 1.0000000000 0.0000000000\n"
2261
" 0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 0.0000000000 1.0000000000 0.0038180642 -0.5990452444 0.0000000000 1.0000000000\n"
2262
" 3 2 2 1 1\n"
2263
" 0.3000000000 1.0000000000\n"
2264
"#"
,
"\n"
2265
"Si TZVP-ALL-PADE\n"
2266
" 2\n"
2267
" 1 0 1 12 5 4\n"
2268
" 34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2269
" 5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2270
" 1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2271
" 411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 0.0000000000\n"
2272
" 135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 0.0000000000\n"
2273
" 48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 0.0000000000\n"
2274
" 18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 0.0000000000\n"
2275
" 7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 0.0000000000\n"
2276
" 2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 0.0000000000\n"
2277
" 1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 0.0000000000\n"
2278
" 0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 1.0000000000 0.0000000000 -0.0131604244 -0.5256989764 1.0000000000 0.0000000000\n"
2279
" 0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 0.0000000000 1.0000000000 0.0021025311 -0.5604030966 0.0000000000 1.0000000000\n"
2280
" 3 2 2 1 1\n"
2281
" 0.4500000000 1.0000000000\n"
2282
"#"
,
"\n"
2283
"P TZVP-ALL-PADE\n"
2284
" 2\n"
2285
" 1 0 1 12 5 4\n"
2286
" 36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2287
" 6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2288
" 1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2289
" 450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 0.0000000000 -0.0023114207 0.0005787895 0.0000000000 0.0000000000\n"
2290
" 147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 0.0000000000 -0.0110744755 0.0029302708 0.0000000000 0.0000000000\n"
2291
" 52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 0.0000000000 -0.0514807115 0.0130835082 0.0000000000 0.0000000000\n"
2292
" 20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 0.0000000000 -0.1716941092 0.0469534420 0.0000000000 0.0000000000\n"
2293
" 7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 0.0000000000 -0.3732355043 0.1006399940 0.0000000000 0.0000000000\n"
2294
" 2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 0.0000000000 -0.4305581327 0.1364700825 0.0000000000 0.0000000000\n"
2295
" 1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000 0.0000000000\n"
2296
" 0.3417880814 -0.0005342995 0.0006613566 0.7764969105 1.0000000000 0.0000000000 -0.0060298501 -0.5504601345 1.0000000000 0.0000000000\n"
2297
" 0.1040262651 0.0001624777 0.0012215196 0.4569656329 0.0000000000 1.0000000000 0.0003271252 -0.5191181650 0.0000000000 1.0000000000\n"
2298
" 3 2 2 1 1\n"
2299
" 0.5500000000 1.0000000000\n"
2300
"#"
,
"\n"
2301
"S TZVP-ALL-PADE\n"
2302
" 2\n"
2303
" 1 0 1 12 5 4\n"
2304
" 43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2305
" 7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2306
" 1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2307
" 498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 0.0000000000\n"
2308
" 162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 0.0000000000\n"
2309
" 57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 0.0000000000\n"
2310
" 21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 0.0000000000\n"
2311
" 8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 0.0000000000\n"
2312
" 3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 0.0000000000\n"
2313
" 1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 0.0000000000\n"
2314
" 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 1.0000000000 0.0000000000 0.0006566296 -0.5644015152 1.0000000000 0.0000000000\n"
2315
" 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 0.0000000000 1.0000000000 -0.0009601988 -0.4712031290 0.0000000000 1.0000000000\n"
2316
" 3 2 2 1 1\n"
2317
" 0.6500000000 1.0000000000\n"
2318
"#"
,
"\n"
2319
"Cl TZVP-ALL-PADE\n"
2320
" 2\n"
2321
" 1 0 1 12 5 4\n"
2322
" 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2323
" 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2324
" 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2325
" 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 0.0000000000\n"
2326
" 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 0.0000000000\n"
2327
" 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 0.0000000000\n"
2328
" 23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 0.0000000000\n"
2329
" 9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 0.0000000000\n"
2330
" 3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 0.0000000000\n"
2331
" 1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 0.0000000000\n"
2332
" 0.4597935393 0.0010574389 -0.0118044292 0.8393540477 1.0000000000 0.0000000000 0.0044892009 -0.5671711751 1.0000000000 0.0000000000\n"
2333
" 0.1452937050 -0.0002882406 0.0030417630 0.3658485618 0.0000000000 1.0000000000 -0.0015760776 -0.4254457201 0.0000000000 1.0000000000\n"
2334
" 3 2 2 1 1\n"
2335
" 0.7500000000 1.0000000000\n"
2336
"#"
,
"\n"
2337
"Ar TZVP-ALL-PADE\n"
2338
" 2\n"
2339
" 1 0 1 12 5 4\n"
2340
" 53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2341
" 8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2342
" 2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2343
" 622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 0.0000000000\n"
2344
" 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 0.0000000000\n"
2345
" 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 0.0000000000\n"
2346
" 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 0.0000000000\n"
2347
" 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 0.0000000000\n"
2348
" 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 0.0000000000\n"
2349
" 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 0.0000000000\n"
2350
" 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 1.0000000000 0.0000000000 0.0056716141 -0.5665305364 1.0000000000 0.0000000000\n"
2351
" 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 0.0000000000 1.0000000000 -0.0017347653 -0.3971352648 0.0000000000 1.0000000000\n"
2352
" 3 2 2 1 1\n"
2353
" 0.8500000000 1.0000000000\n"
2354
"#"
,
"\n"
2355
"H DZV-ALL-BLYP\n"
2356
" 1\n"
2357
" 1 0 0 5 2\n"
2358
" 47.6766821949 -0.0043584463 0.0000000000\n"
2359
" 7.2138252786 -0.0280413054 0.0000000000\n"
2360
" 1.6553477814 -0.1607911988 0.0000000000\n"
2361
" 0.4620756821 -0.2616974130 0.0000000000\n"
2362
" 0.1633279056 -0.6663250351 1.0000000000\n"
2363
"#"
,
"\n"
2364
"H DZVP-ALL-BLYP\n"
2365
" 2\n"
2366
" 1 0 0 5 2\n"
2367
" 47.6766821949 -0.0043584463 0.0000000000\n"
2368
" 7.2138252786 -0.0280413054 0.0000000000\n"
2369
" 1.6553477814 -0.1607911988 0.0000000000\n"
2370
" 0.4620756821 -0.2616974130 0.0000000000\n"
2371
" 0.1633279056 -0.6663250351 1.0000000000\n"
2372
" 2 1 1 1 1\n"
2373
" 0.7000000000 1.0000000000\n"
2374
"#"
,
"\n"
2375
"O TZVP-ALL-BLYP\n"
2376
" 2\n"
2377
" 1 0 1 9 4 3\n"
2378
" 8664.6907364270 -0.0010398418 0.0002426467 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2379
" 1304.2944310248 -0.0079828203 0.0018962898 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2380
" 295.9693605095 -0.0406371136 0.0096067682 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2381
" 82.2047238380 -0.1536198678 0.0392806838 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2382
" 25.1299697483 -0.4014912128 0.1153729549 0.0000000000 0.0000000000 -0.0218982495 0.0000000000 0.0000000000\n"
2383
" 8.1128473457 -0.4659531883 0.2128198124 0.0000000000 0.0000000000 -0.0836678585 0.0000000000 0.0000000000\n"
2384
" 2.5105499839 -0.0915561133 -0.0513764869 0.0000000000 0.0000000000 -0.2995070193 0.0000000000 0.0000000000\n"
2385
" 0.7657968411 0.0075189734 -0.7008547943 1.0000000000 0.0000000000 -0.4814704278 1.0000000000 0.0000000000\n"
2386
" 0.2109431242 -0.0018090393 -0.3792651362 0.0000000000 1.0000000000 -0.3804918653 0.0000000000 1.0000000000\n"
2387
" 3 2 2 1 1\n"
2388
" 0.8000000000 1.0000000000\n"
2389
"#"
,
"\n"
2390
"F TZVP-ALL-BLYP\n"
2391
" 2\n"
2392
" 1 0 1 9 4 3\n"
2393
" 11534.0506179760 -0.0009798237 0.0002305539 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2394
" 1736.4518540745 -0.0075252319 0.0018012871 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2395
" 393.7045510622 -0.0384982409 0.0091753398 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2396
" 108.8690799446 -0.1483161618 0.0381319658 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2397
" 32.9489612499 -0.4001274801 0.1157679180 0.0000000000 0.0000000000 -0.0219498202 0.0000000000 0.0000000000\n"
2398
" 10.5255415538 -0.4733020735 0.2166396110 0.0000000000 0.0000000000 -0.0867958235 0.0000000000 0.0000000000\n"
2399
" 3.2533274751 -0.0924284355 -0.0553420468 0.0000000000 0.0000000000 -0.3063025367 0.0000000000 0.0000000000\n"
2400
" 0.9849075495 0.0071803551 -0.7013315907 1.0000000000 0.0000000000 -0.4827220806 1.0000000000 0.0000000000\n"
2401
" 0.2674718721 -0.0017014451 -0.3775933468 0.0000000000 1.0000000000 -0.3732467322 0.0000000000 1.0000000000\n"
2402
" 3 2 2 1 1\n"
2403
" 1.0000000000 1.0000000000\n"
2404
"#"
,
"\n"
2405
"H 6-31G*\n"
2406
" 2\n"
2407
" 1 0 0 3 1\n"
2408
" 18.7311369600 0.0334946043\n"
2409
" 2.8253943650 0.2347269535\n"
2410
" 0.6401216923 0.8137573262\n"
2411
" 2 0 0 1 1\n"
2412
" 0.1612777588 1.0000000000\n"
2413
"#"
,
"\n"
2414
"He 6-31G*\n"
2415
" 2\n"
2416
" 1 0 0 3 1\n"
2417
" 38.4216340000 0.0237660000\n"
2418
" 5.7780300000 0.1546790000\n"
2419
" 1.2417740000 0.4696300000\n"
2420
" 2 0 0 1 1\n"
2421
" 0.2979640000 1.0000000000\n"
2422
"#"
,
"\n"
2423
"Li 6-31G*\n"
2424
" 4\n"
2425
" 1 0 0 6 1\n"
2426
" 642.4189150000 0.0021426078\n"
2427
" 96.7985153000 0.0162088715\n"
2428
" 22.0911212000 0.0773155725\n"
2429
" 6.2010702500 0.2457860520\n"
2430
" 1.9351176800 0.4701890040\n"
2431
" 0.6367357890 0.3454708450\n"
2432
" 2 0 1 3 1 1\n"
2433
" 2.3249184080 -0.0350917459 0.0089415080\n"
2434
" 0.6324303556 -0.1912328440 0.1410094640\n"
2435
" 0.0790534347 1.0839878000 0.9453636950\n"
2436
" 3 0 1 1 1 1\n"
2437
" 0.0359619718 1.0000000000 1.0000000000\n"
2438
" 3 2 2 1 1\n"
2439
" 0.2000000000 1.0000000000\n"
2440
"#"
,
"\n"
2441
"Be 6-31G*\n"
2442
" 4\n"
2443
" 1 0 0 6 1\n"
2444
" 1264.5856900000 0.0019447576\n"
2445
" 189.9368060000 0.0148350520\n"
2446
" 43.1590890000 0.0720905463\n"
2447
" 12.0986627000 0.2371541500\n"
2448
" 3.8063232200 0.4691986520\n"
2449
" 1.2728903000 0.3565202280\n"
2450
" 2 0 1 3 1 1\n"
2451
" 3.1964630980 -0.1126487290 0.0559801998\n"
2452
" 0.7478133038 -0.2295064090 0.2615506110\n"
2453
" 0.2199663302 1.1869167700 0.7939723390\n"
2454
" 3 0 1 1 1 1\n"
2455
" 0.0823099007 1.0000000000 1.0000000000\n"
2456
" 3 2 2 1 1\n"
2457
" 0.4000000000 1.0000000000\n"
2458
"#"
,
"\n"
2459
"B 6-31G*\n"
2460
" 4\n"
2461
" 1 0 0 6 1\n"
2462
" 2068.8822500000 0.0018662746\n"
2463
" 310.6495700000 0.0142514817\n"
2464
" 70.6830330000 0.0695516185\n"
2465
" 19.8610803000 0.2325729330\n"
2466
" 6.2993048400 0.4670787120\n"
2467
" 2.1270269700 0.3634314400\n"
2468
" 2 0 1 3 1 1\n"
2469
" 4.7279710710 -0.1303937970 0.0745975799\n"
2470
" 1.1903377360 -0.1307889510 0.3078466770\n"
2471
" 0.3594116829 1.1309444800 0.7434568340\n"
2472
" 3 0 1 1 1 1\n"
2473
" 0.1267512469 1.0000000000 1.0000000000\n"
2474
" 3 2 2 1 1\n"
2475
" 0.6000000000 1.0000000000\n"
2476
"#"
,
"\n"
2477
"C 6-31G*\n"
2478
" 4\n"
2479
" 1 0 0 6 1\n"
2480
" 3047.5248800000 0.0018347371\n"
2481
" 457.3695180000 0.0140373228\n"
2482
" 103.9486850000 0.0688426222\n"
2483
" 29.2101553000 0.2321844430\n"
2484
" 9.2866629600 0.4679413480\n"
2485
" 3.1639269600 0.3623119850\n"
2486
" 2 0 1 3 1 1\n"
2487
" 7.8682723500 -0.1193324200 0.0689990666\n"
2488
" 1.8812885400 -0.1608541520 0.3164239610\n"
2489
" 0.5442492580 1.1434564400 0.7443082910\n"
2490
" 3 0 1 1 1 1\n"
2491
" 0.1687144782 1.0000000000 1.0000000000\n"
2492
" 3 2 2 1 1\n"
2493
" 0.8000000000 1.0000000000\n"
2494
"#"
,
"\n"
2495
"N 6-31G*\n"
2496
" 4\n"
2497
" 1 0 0 6 1\n"
2498
" 4173.5114600000 0.0018347722\n"
2499
" 627.4579110000 0.0139946270\n"
2500
" 142.9020930000 0.0685865518\n"
2501
" 40.2343293000 0.2322408730\n"
2502
" 12.8202129000 0.4690699480\n"
2503
" 4.3904370100 0.3604551990\n"
2504
" 2 0 1 3 1 1\n"
2505
" 11.6263618600 -0.1149611820 0.0675797439\n"
2506
" 2.7162798070 -0.1691174790 0.3239072960\n"
2507
" 0.7722183966 1.1458519500 0.7408951400\n"
2508
" 3 0 1 1 1 1\n"
2509
" 0.2120314975 1.0000000000 1.0000000000\n"
2510
" 3 2 2 1 1\n"
2511
" 0.8000000000 1.0000000000\n"
2512
"#"
,
"\n"
2513
"O 6-31G*\n"
2514
" 4\n"
2515
" 1 0 0 6 1\n"
2516
" 5484.6716600000 0.0018310744\n"
2517
" 825.2349460000 0.0139501722\n"
2518
" 188.0469580000 0.0684450781\n"
2519
" 52.9645000000 0.2327143360\n"
2520
" 16.8975704000 0.4701928980\n"
2521
" 5.7996353400 0.3585208530\n"
2522
" 2 0 1 3 1 1\n"
2523
" 15.5396162500 -0.1107775490 0.0708742682\n"
2524
" 3.5999335860 -0.1480262620 0.3397528390\n"
2525
" 1.0137617500 1.1307670100 0.7271585770\n"
2526
" 3 0 1 1 1 1\n"
2527
" 0.2700058226 1.0000000000 1.0000000000\n"
2528
" 3 2 2 1 1\n"
2529
" 0.8000000000 1.0000000000\n"
2530
"#"
,
"\n"
2531
"F 6-31G*\n"
2532
" 4\n"
2533
" 1 0 0 6 1\n"
2534
" 7001.7130900000 0.0018196169\n"
2535
" 1051.3660900000 0.0139160796\n"
2536
" 239.2856900000 0.0684053245\n"
2537
" 67.3974453000 0.2331857600\n"
2538
" 21.5199573000 0.4712674390\n"
2539
" 7.4031013000 0.3566185460\n"
2540
" 2 0 1 3 1 1\n"
2541
" 20.8479528000 -0.1085069750 0.0716287243\n"
2542
" 4.8083083400 -0.1464516580 0.3459121030\n"
2543
" 1.3440698600 1.1286885800 0.7224699570\n"
2544
" 3 0 1 1 1 1\n"
2545
" 0.3581513930 1.0000000000 1.0000000000\n"
2546
" 3 2 2 1 1\n"
2547
" 0.8000000000 1.0000000000\n"
2548
"#"
,
"\n"
2549
"Ne 6-31G*\n"
2550
" 4\n"
2551
" 1 0 0 6 1\n"
2552
" 8425.8515300000 0.0018843480\n"
2553
" 1268.5194000000 0.0143368994\n"
2554
" 289.6214140000 0.0701096233\n"
2555
" 81.8590040000 0.2373732660\n"
2556
" 26.2515079000 0.4730071260\n"
2557
" 9.0947205100 0.3484012410\n"
2558
" 2 0 1 3 1 1\n"
2559
" 26.5321310000 -0.1071182870 0.0719095885\n"
2560
" 6.1017550100 -0.1461638210 0.3495133720\n"
2561
" 1.6962715300 1.1277735000 0.7199405120\n"
2562
" 3 0 1 1 1 1\n"
2563
" 0.4458187000 1.0000000000 1.0000000000\n"
2564
" 3 2 2 1 1\n"
2565
" 0.8000000000 1.0000000000\n"
2566
"#"
,
"\n"
2567
"Na 6-31G*\n"
2568
" 5\n"
2569
" 1 0 0 6 1\n"
2570
" 9993.2000000000 0.0019376600\n"
2571
" 1499.8900000000 0.0148070000\n"
2572
" 341.9510000000 0.0727055000\n"
2573
" 94.6796000000 0.2526290000\n"
2574
" 29.7345000000 0.4932420000\n"
2575
" 10.0063000000 0.3131690000\n"
2576
" 2 0 1 6 1 1\n"
2577
" 150.9630000000 -0.0035420800 0.0050016600\n"
2578
" 35.5878000000 -0.0439588000 0.0355109000\n"
2579
" 11.1683000000 -0.1097520000 0.1428250000\n"
2580
" 3.9020100000 0.1873980000 0.3386200000\n"
2581
" 1.3817700000 0.6466990000 0.4515790000\n"
2582
" 0.4663820000 0.3060580000 0.2732710000\n"
2583
" 3 0 1 3 1 1\n"
2584
" 0.4979660000 -0.2485030000 -0.0230225000\n"
2585
" 0.0843529000 -0.1317040000 0.9503590000\n"
2586
" 0.0666350000 1.2335200000 0.0598579000\n"
2587
" 4 0 1 1 1 1\n"
2588
" 0.0259544000 1.0000000000 1.0000000000\n"
2589
" 3 2 2 1 1\n"
2590
" 0.1750000000 1.0000000000\n"
2591
"#"
,
"\n"
2592
"Mg 6-31G*\n"
2593
" 5\n"
2594
" 1 0 0 6 1\n"
2595
" 11722.8000000000 0.0019778300\n"
2596
" 1759.9300000000 0.0151140000\n"
2597
" 400.8460000000 0.0739108000\n"
2598
" 112.8070000000 0.2491910000\n"
2599
" 35.9997000000 0.4879280000\n"
2600
" 12.1828000000 0.3196620000\n"
2601
" 2 0 1 6 1 1\n"
2602
" 189.1800000000 -0.0032371700 0.0049281300\n"
2603
" 45.2119000000 -0.0410079000 0.0349888000\n"
2604
" 14.3563000000 -0.1126000000 0.1407250000\n"
2605
" 5.1388600000 0.1486330000 0.3336420000\n"
2606
" 1.9065200000 0.6164970000 0.4449400000\n"
2607
" 0.7058870000 0.3648290000 0.2692540000\n"
2608
" 3 0 1 3 1 1\n"
2609
" 0.9293400000 -0.2122900000 -0.0224192000\n"
2610
" 0.2690350000 -0.1079850000 0.1922710000\n"
2611
" 0.1173790000 1.1758400000 0.8461810000\n"
2612
" 4 0 1 1 1 1\n"
2613
" 0.0421061000 1.0000000000 1.0000000000\n"
2614
" 3 2 2 1 1\n"
2615
" 0.1750000000 1.0000000000\n"
2616
"#"
,
"\n"
2617
"Al 6-31G*\n"
2618
" 5\n"
2619
" 1 0 0 6 1\n"
2620
" 13983.1000000000 0.0019426700\n"
2621
" 2098.7500000000 0.0148599000\n"
2622
" 477.7050000000 0.0728494000\n"
2623
" 134.3600000000 0.2468300000\n"
2624
" 42.8709000000 0.4872580000\n"
2625
" 14.5189000000 0.3234960000\n"
2626
" 2 0 1 6 1 1\n"
2627
" 239.6680000000 -0.0029261900 0.0046028500\n"
2628
" 57.4419000000 -0.0374083000 0.0331990000\n"
2629
" 18.2859000000 -0.1144870000 0.1362820000\n"
2630
" 6.5991400000 0.1156350000 0.3304760000\n"
2631
" 2.4904900000 0.6125950000 0.4491460000\n"
2632
" 0.9445450000 0.3937990000 0.2657040000\n"
2633
" 3 0 1 3 1 1\n"
2634
" 1.2779000000 -0.2276060000 -0.0175126000\n"
2635
" 0.3975900000 0.0014458300 0.2445330000\n"
2636
" 0.1600950000 1.0927900000 0.8049340000\n"
2637
" 4 0 1 1 1 1\n"
2638
" 0.0556577000 1.0000000000 1.0000000000\n"
2639
" 3 2 2 1 1\n"
2640
" 0.3250000000 1.0000000000\n"
2641
"#"
,
"\n"
2642
"Si 6-31G*\n"
2643
" 5\n"
2644
" 1 0 0 6 1\n"
2645
" 16115.9000000000 0.0019594800\n"
2646
" 2425.5800000000 0.0149288000\n"
2647
" 553.8670000000 0.0728478000\n"
2648
" 156.3400000000 0.2461300000\n"
2649
" 50.0683000000 0.4859140000\n"
2650
" 17.0178000000 0.3250020000\n"
2651
" 2 0 1 6 1 1\n"
2652
" 292.7180000000 -0.0027809400 0.0044382600\n"
2653
" 69.8731000000 -0.0357146000 0.0326679000\n"
2654
" 22.3363000000 -0.1149850000 0.1347210000\n"
2655
" 8.1503900000 0.0935634000 0.3286780000\n"
2656
" 3.1345800000 0.6030170000 0.4496400000\n"
2657
" 1.2254300000 0.4189590000 0.2613720000\n"
2658
" 3 0 1 3 1 1\n"
2659
" 1.7273800000 -0.2446300000 -0.0177951000\n"
2660
" 0.5729220000 0.0043157200 0.2535390000\n"
2661
" 0.2221920000 1.0981800000 0.8006690000\n"
2662
" 4 0 1 1 1 1\n"
2663
" 0.0778369000 1.0000000000 1.0000000000\n"
2664
" 3 2 2 1 1\n"
2665
" 0.4500000000 1.0000000000\n"
2666
"#"
,
"\n"
2667
"P 6-31G*\n"
2668
" 5\n"
2669
" 1 0 0 6 1\n"
2670
" 19413.3000000000 0.0018516000\n"
2671
" 2909.4200000000 0.0142062000\n"
2672
" 661.3640000000 0.0699995000\n"
2673
" 185.7590000000 0.2400790000\n"
2674
" 59.1943000000 0.4847620000\n"
2675
" 20.0310000000 0.3352000000\n"
2676
" 2 0 1 6 1 1\n"
2677
" 339.4780000000 -0.0027821700 0.0045646200\n"
2678
" 81.0101000000 -0.0360499000 0.0336936000\n"
2679
" 25.8780000000 -0.1166310000 0.1397550000\n"
2680
" 9.4522100000 0.0968328000 0.3393620000\n"
2681
" 3.6656600000 0.6144180000 0.4509210000\n"
2682
" 1.4674600000 0.4037980000 0.2385860000\n"
2683
" 3 0 1 3 1 1\n"
2684
" 2.1562300000 -0.2529230000 -0.0177653000\n"
2685
" 0.7489970000 0.0328517000 0.2740580000\n"
2686
" 0.2831450000 1.0812500000 0.7854210000\n"
2687
" 4 0 1 1 1 1\n"
2688
" 0.0998317000 1.0000000000 1.0000000000\n"
2689
" 3 2 2 1 1\n"
2690
" 0.5500000000 1.0000000000\n"
2691
"#"
,
"\n"
2692
"S 6-31G*\n"
2693
" 5\n"
2694
" 1 0 0 6 1\n"
2695
" 21917.1000000000 0.0018692400\n"
2696
" 3301.4900000000 0.0142303000\n"
2697
" 754.1460000000 0.0696962000\n"
2698
" 212.7110000000 0.2384870000\n"
2699
" 67.9896000000 0.4833070000\n"
2700
" 23.0515000000 0.3380740000\n"
2701
" 2 0 1 6 1 1\n"
2702
" 423.7350000000 -0.0023767700 0.0040610100\n"
2703
" 100.7100000000 -0.0316930000 0.0306813000\n"
2704
" 32.1599000000 -0.1133170000 0.1304520000\n"
2705
" 11.8079000000 0.0560900000 0.3272050000\n"
2706
" 4.6311000000 0.5922550000 0.4528510000\n"
2707
" 1.8702500000 0.4550060000 0.2560420000\n"
2708
" 3 0 1 3 1 1\n"
2709
" 2.6158400000 -0.2503740000 -0.0145105000\n"
2710
" 0.9221670000 0.0669570000 0.3102630000\n"
2711
" 0.3412870000 1.0545100000 0.7544830000\n"
2712
" 4 0 1 1 1 1\n"
2713
" 0.1171670000 1.0000000000 1.0000000000\n"
2714
" 3 2 2 1 1\n"
2715
" 0.6500000000 1.0000000000\n"
2716
"#"
,
"\n"
2717
"Cl 6-31G*\n"
2718
" 5\n"
2719
" 1 0 0 6 1\n"
2720
" 25180.1000000000 0.0018329600\n"
2721
" 3780.3500000000 0.0140342000\n"
2722
" 860.4740000000 0.0690974000\n"
2723
" 242.1450000000 0.2374520000\n"
2724
" 77.3349000000 0.4830340000\n"
2725
" 26.2470000000 0.3398560000\n"
2726
" 2 0 1 6 1 1\n"
2727
" 491.7650000000 -0.0022973900 0.0039894000\n"
2728
" 116.9840000000 -0.0307137000 0.0303177000\n"
2729
" 37.4153000000 -0.1125280000 0.1298800000\n"
2730
" 13.7834000000 0.0450163000 0.3279510000\n"
2731
" 5.4521500000 0.5893530000 0.4535270000\n"
2732
" 2.2258800000 0.4652060000 0.2521540000\n"
2733
" 3 0 1 3 1 1\n"
2734
" 3.1864900000 -0.2518270000 -0.0142993000\n"
2735
" 1.1442700000 0.0615890000 0.3235720000\n"
2736
" 0.4203770000 1.0601800000 0.7435070000\n"
2737
" 4 0 1 1 1 1\n"
2738
" 0.1426570000 1.0000000000 1.0000000000\n"
2739
" 3 2 2 1 1\n"
2740
" 0.7500000000 1.0000000000\n"
2741
"#"
,
"\n"
2742
"Ar 6-31G*\n"
2743
" 5\n"
2744
" 1 0 0 6 1\n"
2745
" 28348.3000000000 0.0018252600\n"
2746
" 4257.6200000000 0.0139686000\n"
2747
" 969.8570000000 0.0687073000\n"
2748
" 273.2630000000 0.2362040000\n"
2749
" 87.3695000000 0.4822140000\n"
2750
" 29.6867000000 0.3420430000\n"
2751
" 2 0 1 6 1 1\n"
2752
" 575.8910000000 -0.0021597200 0.0038066500\n"
2753
" 136.8160000000 -0.0290775000 0.0292305000\n"
2754
" 43.8098000000 -0.1108270000 0.1264670000\n"
2755
" 16.2094000000 0.0276999000 0.3235100000\n"
2756
" 6.4608400000 0.5776130000 0.4548960000\n"
2757
" 2.6511400000 0.4886880000 0.2566300000\n"
2758
" 3 0 1 3 1 1\n"
2759
" 3.8602800000 -0.2555920000 -0.0159197000\n"
2760
" 1.4137300000 0.0378066000 0.3246460000\n"
2761
" 0.5166460000 1.0805600000 0.7439900000\n"
2762
" 4 0 1 1 1 1\n"
2763
" 0.1738880000 1.0000000000 1.0000000000\n"
2764
" 3 2 2 1 1\n"
2765
" 0.8500000000 1.0000000000\n"
2766
"#"
,
"\n"
2767
"H SZV-GTH-PADE\n"
2768
" 1\n"
2769
" 1 0 0 4 1\n"
2770
" 8.3744350009 -0.0238943732\n"
2771
" 1.8058681460 -0.1397943259\n"
2772
" 0.4852531032 -0.2530970874\n"
2773
" 0.1658235797 -0.6955307423\n"
2774
"#"
,
"\n"
2775
"H DZV-GTH-PADE\n"
2776
" 1\n"
2777
" 1 0 0 4 2\n"
2778
" 8.3744350009 -0.0238943732 0.0000000000\n"
2779
" 1.8058681460 -0.1397943259 0.0000000000\n"
2780
" 0.4852531032 -0.2530970874 0.0000000000\n"
2781
" 0.1658235797 -0.6955307423 1.0000000000\n"
2782
"#"
,
"\n"
2783
"H DZV-GTH-PADE-CONFINED\n"
2784
" 1\n"
2785
" 1 0 0 4 2\n"
2786
" 8.3744350009 -0.0283380594 0.0000000000\n"
2787
" 1.8058681460 -0.1333808815 0.0000000000\n"
2788
" 0.4852531032 -0.3995678166 0.0000000000\n"
2789
" 0.1658235797 -0.5531027153 1.0000000000\n"
2790
"#"
,
"\n"
2791
"H DZVP-GTH-PADE\n"
2792
" 2\n"
2793
" 1 0 0 4 2\n"
2794
" 8.3744350009 -0.0238943732 0.0000000000\n"
2795
" 1.8058681460 -0.1397943259 0.0000000000\n"
2796
" 0.4852531032 -0.2530970874 0.0000000000\n"
2797
" 0.1658235797 -0.6955307423 1.0000000000\n"
2798
" 2 1 1 1 1\n"
2799
" 0.7000000000 1.0000000000\n"
2800
"#"
,
"\n"
2801
"H DZVP-GTH-PADE-CONFINED\n"
2802
" 2\n"
2803
" 1 0 0 4 2\n"
2804
" 8.3744350009 -0.0283380594 0.0000000000\n"
2805
" 1.8058681460 -0.1333808815 0.0000000000\n"
2806
" 0.4852531032 -0.3995678166 0.0000000000\n"
2807
" 0.1658235797 -0.5531027153 1.0000000000\n"
2808
" 2 1 1 1 1\n"
2809
" 0.7000000000 1.0000000000\n"
2810
"#"
,
"\n"
2811
"H MAO-PRIM\n"
2812
" 2\n"
2813
" 1 0 0 4 4\n"
2814
" 8.3744350009 1.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2815
" 1.8058681460 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
2816
" 0.4852531032 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
2817
" 0.1658235797 0.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
2818
" 2 1 1 1 1\n"
2819
" 0.7000000000 1.0000000000\n"
2820
"#"
,
"\n"
2821
"He DZV-GTH-PADE\n"
2822
" 1\n"
2823
" 1 0 0 4 2\n"
2824
" 10.9449874915 -0.0753847695 0.0000000000\n"
2825
" 2.7220103814 -0.2478759473 0.0000000000\n"
2826
" 0.7380855468 -0.4844314598 0.0000000000\n"
2827
" 0.2044485380 -0.3633328585 1.0000000000\n"
2828
"#"
,
"\n"
2829
"He DZVP-GTH-PADE\n"
2830
" 2\n"
2831
" 1 0 0 4 2\n"
2832
" 10.9449874915 -0.0753847695 0.0000000000\n"
2833
" 2.7220103814 -0.2478759473 0.0000000000\n"
2834
" 0.7380855468 -0.4844314598 0.0000000000\n"
2835
" 0.2044485380 -0.3633328585 1.0000000000\n"
2836
" 2 1 1 1 1\n"
2837
" 0.7000000000 1.0000000000\n"
2838
"#"
,
"\n"
2839
"Li DZV-GTH-PADE\n"
2840
" 1\n"
2841
" 1 0 0 6 3\n"
2842
" 9.0645724591 0.1412707699 -0.0257336579 0.0000000000\n"
2843
" 4.3479418841 0.2767295609 -0.0520596034 0.0000000000\n"
2844
" 1.4344377059 0.4501408198 -0.1264254986 0.0000000000\n"
2845
" 0.4969595308 0.2616803664 -0.1023799272 0.0000000000\n"
2846
" 0.0729934685 0.0116600998 0.5635942604 0.0000000000\n"
2847
" 0.0264321968 -0.0038582262 0.5289910438 1.0000000000\n"
2848
"#"
,
"\n"
2849
"Li DZVP-GTH-PADE\n"
2850
" 1\n"
2851
" 1 0 1 6 3 3\n"
2852
" 9.0645724591 0.1412707699 -0.0257336579 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2853
" 4.3479418841 0.2767295609 -0.0520596034 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2854
" 1.4344377059 0.4501408198 -0.1264254986 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2855
" 0.4969595308 0.2616803664 -0.1023799272 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
2856
" 0.0729934685 0.0116600998 0.5635942604 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
2857
" 0.0264321968 -0.0038582262 0.5289910438 1.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
2858
"#"
,
"\n"
2859
"Be DZV-GTH-PADE\n"
2860
" 1\n"
2861
" 1 0 0 6 3\n"
2862
" 16.1605993866 0.1059191045 -0.0252247893 0.0000000000\n"
2863
" 8.2781849385 0.3141963412 -0.0592178229 0.0000000000\n"
2864
" 2.7429504166 0.4327229195 -0.1590666667 0.0000000000\n"
2865
" 1.0050808492 0.2646169070 -0.0970095401 0.0000000000\n"
2866
" 0.1765058796 0.0128470696 0.5606449178 0.0000000000\n"
2867
" 0.0580428345 -0.0034490257 0.5479193518 1.0000000000\n"
2868
"#"
,
"\n"
2869
"Be DZVP-GTH-PADE\n"
2870
" 1\n"
2871
" 1 0 1 6 3 3\n"
2872
" 16.1605993866 0.1059191045 -0.0252247893 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2873
" 8.2781849385 0.3141963412 -0.0592178229 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2874
" 2.7429504166 0.4327229195 -0.1590666667 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2875
" 1.0050808492 0.2646169070 -0.0970095401 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
2876
" 0.1765058796 0.0128470696 0.5606449178 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
2877
" 0.0580428345 -0.0034490257 0.5479193518 1.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
2878
"#"
,
"\n"
2879
"B DZVP-GTH-PADE\n"
2880
" 2\n"
2881
" 2 0 1 4 2 2\n"
2882
" 2.8854072190 0.1420734374 0.0000000000 -0.0759818266 0.0000000000\n"
2883
" 0.8566811318 -0.0083272998 0.0000000000 -0.2508295957 0.0000000000\n"
2884
" 0.2712977126 -0.6707128588 0.0000000000 -0.4610302659 0.0000000000\n"
2885
" 0.0826097889 -0.4241240913 1.0000000000 -0.4419902640 1.0000000000\n"
2886
" 3 2 2 1 1\n"
2887
" 0.4000000000 1.0000000000\n"
2888
"#"
,
"\n"
2889
"C SZV-GTH-PADE\n"
2890
" 1\n"
2891
" 2 0 1 4 1 1\n"
2892
" 4.3362505404 0.1490793580 -0.0878122158\n"
2893
" 1.2881820646 -0.0292634544 -0.2775568334\n"
2894
" 0.4037764944 -0.6882043984 -0.4712287175\n"
2895
" 0.1187878168 -0.3964423560 -0.4058040746\n"
2896
"#"
,
"\n"
2897
"C DZVP-GTH-PADE\n"
2898
" 2\n"
2899
" 2 0 1 4 2 2\n"
2900
" 4.3362505404 0.1490793580 0.0000000000 -0.0878122158 0.0000000000\n"
2901
" 1.2881820646 -0.0292634544 0.0000000000 -0.2775568334 0.0000000000\n"
2902
" 0.4037764944 -0.6882043984 0.0000000000 -0.4712287175 0.0000000000\n"
2903
" 0.1187878168 -0.3964423560 1.0000000000 -0.4058040746 1.0000000000\n"
2904
" 3 2 2 1 1\n"
2905
" 0.6000000000 1.0000000000\n"
2906
"#"
,
"\n"
2907
"C DZVP-GTH-PADE-CONFINED\n"
2908
" 2\n"
2909
" 2 0 1 4 2 2\n"
2910
" 4.9036932712 0.1231402806 0.0000000000 -0.0710058771 0.0000000000\n"
2911
" 1.6574324667 0.0678620439 0.0000000000 -0.2265440401 0.0000000000\n"
2912
" 0.5592463507 -0.5108450721 0.0000000000 -0.4459711159 0.0000000000\n"
2913
" 0.1992045030 -0.6156990839 1.0000000000 -0.4501432808 1.0000000000\n"
2914
" 3 2 2 1 1\n"
2915
" 0.6000000000 1.0000000000\n"
2916
"#"
,
"\n"
2917
"N SZV-GTH-PADE\n"
2918
" 1\n"
2919
" 2 0 1 4 1 1\n"
2920
" 6.1527081270 0.1506293354 -0.0950596846\n"
2921
" 1.8236453987 -0.0360069142 -0.2918844594\n"
2922
" 0.5676671941 -0.6942003416 -0.4739047963\n"
2923
" 0.1628232875 -0.3878973877 -0.3893444095\n"
2924
"#"
,
"\n"
2925
"N DZVP-GTH-PADE\n"
2926
" 2\n"
2927
" 2 0 1 4 2 2\n"
2928
" 6.1527081270 0.1506293354 0.0000000000 -0.0950596846 0.0000000000\n"
2929
" 1.8236453987 -0.0360069142 0.0000000000 -0.2918844594 0.0000000000\n"
2930
" 0.5676671941 -0.6942003416 0.0000000000 -0.4739047963 0.0000000000\n"
2931
" 0.1628232875 -0.3878973877 1.0000000000 -0.3893444095 1.0000000000\n"
2932
" 3 2 2 1 1\n"
2933
" 0.7000000000 1.0000000000\n"
2934
"#"
,
"\n"
2935
"O SZV-GTH-PADE\n"
2936
" 1\n"
2937
" 2 0 1 4 1 1\n"
2938
" 8.3044042305 0.1510163077 -0.0995678047\n"
2939
" 2.4579452461 -0.0393193874 -0.3011430914\n"
2940
" 0.7597363524 -0.6971729792 -0.4750852730\n"
2941
" 0.2136387585 -0.3841125601 -0.3798775565\n"
2942
"#"
,
"\n"
2943
"O DZVP-GTH-PADE\n"
2944
" 2\n"
2945
" 2 0 1 4 2 2\n"
2946
" 8.3044042305 0.1510163077 0.0000000000 -0.0995678047 0.0000000000\n"
2947
" 2.4579452461 -0.0393193874 0.0000000000 -0.3011430914 0.0000000000\n"
2948
" 0.7597363524 -0.6971729792 0.0000000000 -0.4750852730 0.0000000000\n"
2949
" 0.2136387585 -0.3841125601 1.0000000000 -0.3798775565 1.0000000000\n"
2950
" 3 2 2 1 1\n"
2951
" 0.8000000000 1.0000000000\n"
2952
"#"
,
"\n"
2953
"O MAO-PRIM\n"
2954
" 3\n"
2955
" 1 0 0 4 4\n"
2956
" 8.3044042305 1.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2957
" 2.4579452461 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
2958
" 0.7597363524 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
2959
" 0.2136387585 0.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
2960
" 2 1 1 4 4\n"
2961
" 8.3044042305 1.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2962
" 2.4579452461 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
2963
" 0.7597363524 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
2964
" 0.2136387585 0.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
2965
" 3 2 2 1 1\n"
2966
" 0.8000000000 1.0000000000\n"
2967
"#"
,
"\n"
2968
"O DZVP-GTH-PADE-CONFINED\n"
2969
" 2\n"
2970
" 2 0 1 4 2 2\n"
2971
" 8.8580368553 0.1363369629 0.0000000000 -0.0886958138 0.0000000000\n"
2972
" 2.7922584694 0.0206593813 0.0000000000 -0.2694541227 0.0000000000\n"
2973
" 0.9068691246 -0.6094274296 0.0000000000 -0.4594270880 0.0000000000\n"
2974
" 0.2872216831 -0.5022915093 1.0000000000 -0.4103120494 1.0000000000\n"
2975
" 3 2 2 1 1\n"
2976
" 0.8000000000 1.0000000000\n"
2977
"#"
,
"\n"
2978
"F SZV-GTH-PADE\n"
2979
" 1\n"
2980
" 2 0 1 4 1 1\n"
2981
" 10.7079864789 0.1525178335 -0.1028649155\n"
2982
" 3.1757211287 -0.0450362306 -0.3085266108\n"
2983
" 0.9750975998 -0.6987425203 -0.4757649137\n"
2984
" 0.2701247513 -0.3801470840 -0.3724955108\n"
2985
"#"
,
"\n"
2986
"F DZVP-GTH-PADE\n"
2987
" 2\n"
2988
" 2 0 1 4 2 2\n"
2989
" 10.7079864789 0.1525178335 0.0000000000 -0.1028649155 0.0000000000\n"
2990
" 3.1757211287 -0.0450362306 0.0000000000 -0.3085266108 0.0000000000\n"
2991
" 0.9750975998 -0.6987425203 0.0000000000 -0.4757649137 0.0000000000\n"
2992
" 0.2701247513 -0.3801470840 1.0000000000 -0.3724955108 1.0000000000\n"
2993
" 3 2 2 1 1\n"
2994
" 1.0000000000 1.0000000000\n"
2995
"#"
,
"\n"
2996
"Ne SZV-GTH-PADE\n"
2997
" 1\n"
2998
" 2 0 1 4 1 1\n"
2999
" 13.7594457910 0.1483426269 -0.1044040672\n"
3000
" 4.0425314051 -0.0356303947 -0.3108896070\n"
3001
" 1.2355194419 -0.7010725739 -0.4760215931\n"
3002
" 0.3367033579 -0.3841124763 -0.3721573833\n"
3003
"#"
,
"\n"
3004
"Ne DZVP-GTH-PADE\n"
3005
" 2\n"
3006
" 2 0 1 4 2 2\n"
3007
" 13.7594457910 0.1483426269 0.0000000000 -0.1044040672 0.0000000000\n"
3008
" 4.0425314051 -0.0356303947 0.0000000000 -0.3108896070 0.0000000000\n"
3009
" 1.2355194419 -0.7010725739 0.0000000000 -0.4760215931 0.0000000000\n"
3010
" 0.3367033579 -0.3841124763 1.0000000000 -0.3721573833 1.0000000000\n"
3011
" 3 2 2 1 1\n"
3012
" 1.2000000000 1.0000000000\n"
3013
"#"
,
"\n"
3014
"Na SZV-GTH-PADE\n"
3015
" 1\n"
3016
" 2 0 1 6 2 1\n"
3017
" 17.6699685720 -0.1362341108 0.0270952595 0.0791962955\n"
3018
" 6.9071803380 -0.0645881804 0.0098743015 0.2184099565\n"
3019
" 2.6099085380 0.3866064317 -0.0737148250 0.3764868181\n"
3020
" 0.9649711690 0.5971408467 -0.2186736173 0.3922334703\n"
3021
" 0.3400394180 0.1756759463 -0.0301109343 0.1808450956\n"
3022
" 0.0432486776 -0.0017104609 1.0388873735 0.0057698929\n"
3023
"#"
,
"\n"
3024
"Na DZVP-GTH-PADE\n"
3025
" 2\n"
3026
" 2 0 1 6 3 3\n"
3027
" 17.6699685720 -0.1362341108 0.0270952595 0.0000000000 0.0791962955 0.0000000000 0.0000000000\n"
3028
" 6.9071803380 -0.0645881804 0.0098743015 0.0000000000 0.2184099565 0.0000000000 0.0000000000\n"
3029
" 2.6099085380 0.3866064317 -0.0737148250 0.0000000000 0.3764868181 0.0000000000 0.0000000000\n"
3030
" 0.9649711690 0.5971408467 -0.2186736173 0.0000000000 0.3922334703 0.0000000000 0.0000000000\n"
3031
" 0.3400394180 0.1756759463 -0.0301109343 0.0000000000 0.1808450956 1.0000000000 0.0000000000\n"
3032
" 0.0432486776 -0.0017104609 1.0388873735 1.0000000000 0.0057698929 0.0000000000 1.0000000000\n"
3033
" 3 2 2 1 1\n"
3034
" 0.1169000000 1.0000000000\n"
3035
"#"
,
"\n"
3036
"Mg DZVP-GTH-PADE-q10 DZVP-GTH-PADE\n"
3037
" 2\n"
3038
" 2 0 1 6 3 3\n"
3039
" 28.4908976858 -0.0662610173 0.0164990227 0.0000000000 0.0464488574 0.0000000000 0.0000000000\n"
3040
" 11.7286146019 -0.1706220696 0.0374304317 0.0000000000 0.1664817432 0.0000000000 0.0000000000\n"
3041
" 4.4446432719 0.2494471473 -0.0517267282 0.0000000000 0.3580892342 0.0000000000 0.0000000000\n"
3042
" 1.6070987233 0.6423276770 -0.2647575784 0.0000000000 0.4356677176 0.0000000000 0.0000000000\n"
3043
" 0.5690818481 0.2933445091 -0.0948604830 0.0000000000 0.2229690408 1.0000000000 0.0000000000\n"
3044
" 0.0763499358 -0.0002712350 1.0630089581 1.0000000000 0.0085994850 0.0000000000 1.0000000000\n"
3045
" 3 2 2 1 1\n"
3046
" 0.1870000000 1.0000000000\n"
3047
"#"
,
"\n"
3048
"Mg DZVP-GTH-PADE-q2\n"
3049
" 2\n"
3050
" 3 0 0 4 2\n"
3051
" 2.9198644211 -0.0025733539 0.0000000000\n"
3052
" 0.8049484892 0.2058124895 0.0000000000\n"
3053
" 0.1126554966 -0.6457766724 0.0000000000\n"
3054
" 0.0413625487 -0.4747074468 1.0000000000\n"
3055
" 3 1 1 1 1\n"
3056
" 0.2000000000 1.0000000000\n"
3057
"#"
,
"\n"
3058
"Al DZVP-GTH-PADE\n"
3059
" 2\n"
3060
" 3 0 1 4 2 2\n"
3061
" 0.9504243929 0.2820110253 0.0000000000 0.0257292971 0.0000000000\n"
3062
" 0.2947542270 -0.2787298974 0.0000000000 -0.2527939401 0.0000000000\n"
3063
" 0.1124473777 -0.7495145975 0.0000000000 -0.5124792729 0.0000000000\n"
3064
" 0.0396013464 -0.1646066141 1.0000000000 -0.3831309239 1.0000000000\n"
3065
" 3 2 2 1 1\n"
3066
" 0.3000000000 1.0000000000\n"
3067
"#"
,
"\n"
3068
"Al DZVP-GTH-PADE-CONFINED\n"
3069
" 2\n"
3070
" 3 0 1 4 2 2\n"
3071
" 0.9659628623 0.2842778097 0.0000000000 0.0340618641 0.0000000000\n"
3072
" 0.3438400556 -0.1449517389 0.0000000000 -0.2054970468 0.0000000000\n"
3073
" 0.1485207596 -0.6897086501 0.0000000000 -0.4772801180 0.0000000000\n"
3074
" 0.0719529320 -0.3389750810 1.0000000000 -0.4170196265 1.0000000000\n"
3075
" 3 2 2 1 1\n"
3076
" 0.3000000000 1.0000000000\n"
3077
"#"
,
"\n"
3078
"Si SZV-GTH-PADE\n"
3079
" 1\n"
3080
" 3 0 1 4 1 1\n"
3081
" 1.2032422345 0.3290350445 0.0474539126\n"
3082
" 0.4688409786 -0.2533118323 -0.2594473573\n"
3083
" 0.1679863234 -0.7870946277 -0.5440929303\n"
3084
" 0.0575619526 -0.1909898479 -0.3624010364\n"
3085
"#"
,
"\n"
3086
"Si DZVP-GTH-PADE\n"
3087
" 2\n"
3088
" 3 0 1 4 2 2\n"
3089
" 1.2032422345 0.3290350445 0.0000000000 0.0474539126 0.0000000000\n"
3090
" 0.4688409786 -0.2533118323 0.0000000000 -0.2594473573 0.0000000000\n"
3091
" 0.1679863234 -0.7870946277 0.0000000000 -0.5440929303 0.0000000000\n"
3092
" 0.0575619526 -0.1909898479 1.0000000000 -0.3624010364 1.0000000000\n"
3093
" 3 2 2 1 1\n"
3094
" 0.4500000000 1.0000000000\n"
3095
"#"
,
"\n"
3096
"Si DZVP-GTH-PADE-CONFINED\n"
3097
" 2\n"
3098
" 3 0 1 4 2 2\n"
3099
" 1.2283393137 0.3224377170 0.0000000000 0.0594606114 0.0000000000\n"
3100
" 0.5501858147 -0.1360087627 0.0000000000 -0.2102673957 0.0000000000\n"
3101
" 0.2104840660 -0.7254143349 0.0000000000 -0.5133271944 0.0000000000\n"
3102
" 0.0912235796 -0.3482519842 1.0000000000 -0.4108824626 1.0000000000\n"
3103
" 3 2 2 1 1\n"
3104
" 0.4500000000 1.0000000000\n"
3105
"#"
,
"\n"
3106
"P SZV-GTH-PADE\n"
3107
" 1\n"
3108
" 3 0 1 4 1 1\n"
3109
" 1.4961048190 0.3653028603 0.0816119465\n"
3110
" 0.7168717560 -0.2125795312 -0.2627452850\n"
3111
" 0.2411410649 -0.8136062969 -0.5627188034\n"
3112
" 0.0803403985 -0.2362293752 -0.3691372243\n"
3113
"#"
,
"\n"
3114
"P DZVP-GTH-PADE\n"
3115
" 2\n"
3116
" 3 0 1 4 2 2\n"
3117
" 1.4961048190 0.3653028603 0.0000000000 0.0816119465 0.0000000000\n"
3118
" 0.7168717560 -0.2125795312 0.0000000000 -0.2627452850 0.0000000000\n"
3119
" 0.2411410649 -0.8136062969 0.0000000000 -0.5627188034 0.0000000000\n"
3120
" 0.0803403985 -0.2362293752 1.0000000000 -0.3691372243 1.0000000000\n"
3121
" 3 2 2 1 1\n"
3122
" 0.5500000000 1.0000000000\n"
3123
"#"
,
"\n"
3124
"S SZV-GTH-PADE\n"
3125
" 1\n"
3126
" 3 0 1 4 1 1\n"
3127
" 1.8379557070 0.3832201009 0.1221451195\n"
3128
" 1.0358088377 -0.1682229539 -0.2752006797\n"
3129
" 0.3298020165 -0.8258487331 -0.5729080701\n"
3130
" 0.1073546335 -0.2832847829 -0.3825524954\n"
3131
"#"
,
"\n"
3132
"S DZVP-GTH-PADE\n"
3133
" 2\n"
3134
" 3 0 1 4 2 2\n"
3135
" 1.8379557070 0.3832201009 0.0000000000 0.1221451195 0.0000000000\n"
3136
" 1.0358088377 -0.1682229539 0.0000000000 -0.2752006797 0.0000000000\n"
3137
" 0.3298020165 -0.8258487331 0.0000000000 -0.5729080701 0.0000000000\n"
3138
" 0.1073546335 -0.2832847829 1.0000000000 -0.3825524954 1.0000000000\n"
3139
" 3 2 2 1 1\n"
3140
" 0.6500000000 1.0000000000\n"
3141
"#"
,
"\n"
3142
"Cl DZVP-GTH-PADE\n"
3143
" 2\n"
3144
" 3 0 1 4 2 2\n"
3145
" 2.2321759828 0.3787841491 0.0000000000 0.1555383208 0.0000000000\n"
3146
" 1.3787736290 -0.1239706468 0.0000000000 -0.2931737153 0.0000000000\n"
3147
" 0.4264909846 -0.8298219996 0.0000000000 -0.5781090940 0.0000000000\n"
3148
" 0.1366672601 -0.3175034120 1.0000000000 -0.3901119426 1.0000000000\n"
3149
" 3 2 2 1 1\n"
3150
" 0.7500000000 1.0000000000\n"
3151
"#"
,
"\n"
3152
"Ar DZVP-GTH-PADE\n"
3153
" 2\n"
3154
" 3 0 1 4 2 2\n"
3155
" 2.6436290990 0.3737616862 0.0000000000 0.1735201807 0.0000000000\n"
3156
" 1.6948961534 -0.0996561183 0.0000000000 -0.3100928733 0.0000000000\n"
3157
" 0.5231108387 -0.8315195659 0.0000000000 -0.5807563784 0.0000000000\n"
3158
" 0.1663306775 -0.3339930421 1.0000000000 -0.3879330018 1.0000000000\n"
3159
" 3 2 2 1 1\n"
3160
" 0.8500000000 1.0000000000\n"
3161
"#"
,
"\n"
3162
"K DZVP-GTH-PADE\n"
3163
" 2\n"
3164
" 3 0 1 6 3 3\n"
3165
" 4.9094498551 0.3409782009 -0.0718544684 0.0000000000 -0.0383589744 0.0000000000 0.0000000000\n"
3166
" 3.7798462116 -0.7275665906 0.1645679593 0.0000000000 -0.0185547112 0.0000000000 0.0000000000\n"
3167
" 1.2616687398 0.2421667415 -0.0492186533 0.0000000000 0.3499301423 0.0000000000 0.0000000000\n"
3168
" 0.5208676931 0.7973211939 -0.3638537086 0.0000000000 0.5271250194 0.0000000000 0.0000000000\n"
3169
" 0.1977138661 0.2181209543 -0.0636674785 0.0000000000 0.2616666463 1.0000000000 0.0000000000\n"
3170
" 0.0313945665 -0.0006704360 1.0746760317 1.0000000000 0.0081708337 0.0000000000 1.0000000000\n"
3171
" 3 2 2 1 1\n"
3172
" 0.0741000000 1.0000000000\n"
3173
"#"
,
"\n"
3174
"K DZVP-GTH-PADE-CONFINED\n"
3175
" 2\n"
3176
" 3 0 1 6 3 3\n"
3177
" 5.0562599816 0.2799518601 -0.0650771209 0.0000000000 -0.0324181496 0.0000000000 0.0000000000\n"
3178
" 3.7408592301 -0.6649216195 0.1655178754 0.0000000000 -0.0267570689 0.0000000000 0.0000000000\n"
3179
" 1.2850539206 0.2238370548 -0.0537305354 0.0000000000 0.3397270753 0.0000000000 0.0000000000\n"
3180
" 0.5337655981 0.7974284526 -0.3684242774 0.0000000000 0.5266222265 0.0000000000 0.0000000000\n"
3181
" 0.2033806513 0.2347131143 -0.1192800271 0.0000000000 0.2729583365 1.0000000000 0.0000000000\n"
3182
" 0.0366378947 -0.0006397374 1.1060765731 1.0000000000 0.0099036017 0.0000000000 1.0000000000\n"
3183
" 3 2 2 1 1\n"
3184
" 0.0741000000 1.0000000000\n"
3185
"#"
,
"\n"
3186
"# Calcium\n"
3187
"# \n"
3188
"# Z(nuc) = 20\n"
3189
"# Z(eff) = 10\n"
3190
"# E(ref) = -36.614864 a.u. (DZV)\n"
3191
"# \n"
3192
"Ca DZVP-GTH-PADE-q10 DZVP-GTH-PADE\n"
3193
" 2\n"
3194
" 3 0 1 4 3 2\n"
3195
" 2.8976614522 0.6350314914 0.2038750228 0.0000000000 0.1518240054 0.0000000000\n"
3196
" 1.4766172782 -0.6715522195 -0.2579542636 0.0000000000 -0.5771864343 0.0000000000\n"
3197
" 0.4495737541 -0.8068315347 -0.4282041397 0.0000000000 -0.6174577485 0.0000000000\n"
3198
" 0.0520990913 -0.0145128759 1.1194316117 1.0000000000 -0.0373205562 1.0000000000\n"
3199
" 3 2 2 1 1\n"
3200
" 0.1088000000 1.0000000000\n"
3201
"#"
,
"\n"
3202
"# Scandium\n"
3203
"# \n"
3204
"# Z(nuc) = 21\n"
3205
"# Z(eff) = 11\n"
3206
"# E(ref) = -46.447044 a.u.\n"
3207
"# \n"
3208
"Sc DZV-GTH-PADE\n"
3209
" 1\n"
3210
" 3 0 2 6 3 2 2\n"
3211
" 7.6177243131 -0.0025816821 0.0020846187 0.0000000000 -0.0990370320 0.0000000000 0.0417638000 -0.0265577865\n"
3212
" 3.5261707573 -0.4535887309 0.1333741760 0.0000000000 0.0830531204 0.0000000000 0.1794321279 -0.1237289932\n"
3213
" 1.3475088268 0.5851881107 -0.2044293970 0.0000000000 0.5068532353 0.0000000000 0.3071566485 -0.2111871137\n"
3214
" 0.5296968643 0.6915603927 -0.4643940847 0.0000000000 0.4818000644 0.0000000000 0.3729120547 -0.2265277705\n"
3215
" 0.1812303900 0.0523300246 0.1894325403 0.0000000000 0.0896287007 1.0000000000 0.3594956734 0.1297694309\n"
3216
" 0.0515699896 -0.0005424240 0.9922288961 1.0000000000 -0.0048406883 0.0000000000 0.1446776127 0.8641342523\n"
3217
"#"
,
"\n"
3218
"# Titanium\n"
3219
"# \n"
3220
"# Z(nuc) = 22\n"
3221
"# Z(eff) = 12\n"
3222
"# E(ref) = -57.906922 a.u.\n"
3223
"# \n"
3224
"Ti DZV-GTH-PADE\n"
3225
" 1\n"
3226
" 3 0 2 6 3 2 2\n"
3227
" 7.8662560704 -0.0142007165 0.0051486133 0.0000000000 -0.1058111845 0.0000000000 0.0536511054 -0.0316785505\n"
3228
" 3.8950658856 -0.4494837964 0.1327129568 0.0000000000 0.1048087858 0.0000000000 0.1933632803 -0.1267950119\n"
3229
" 1.5117853291 0.6143981202 -0.2143014467 0.0000000000 0.5160204236 0.0000000000 0.3290345604 -0.2122564864\n"
3230
" 0.5932516463 0.6730966953 -0.4565151952 0.0000000000 0.4704168448 0.0000000000 0.3780068197 -0.2097541935\n"
3231
" 0.2029490001 0.0494956907 0.2060441001 0.0000000000 0.0790813703 1.0000000000 0.3303452351 0.2356257943\n"
3232
" 0.0570083591 -0.0007722992 0.9803815034 1.0000000000 -0.0040175351 0.0000000000 0.1067632616 0.8133941640\n"
3233
"#"
,
"\n"
3234
"# Titanium\n"
3235
"# \n"
3236
"# Z(nuc) = 22\n"
3237
"# Z(eff) = 12\n"
3238
"# r(cov) = 2.494 a.u.\n"
3239
"# E(ref) = -57.768017 a.u.\n"
3240
"# \n"
3241
"Ti DZV-GTH-PADE-CONFINED\n"
3242
" 1\n"
3243
" 3 0 2 6 3 2 2\n"
3244
" 7.9054508950 -0.0089866342 0.0033403228 0.0000000000 -0.1044805862 0.0000000000 0.0524477349 -0.0208282688\n"
3245
" 3.9606136239 -0.4508141066 0.1442719748 0.0000000000 0.0963354612 0.0000000000 0.1891993776 -0.0904000412\n"
3246
" 1.5621587965 0.5637837175 -0.2125114543 0.0000000000 0.4935065359 0.0000000000 0.3209566467 -0.1191689233\n"
3247
" 0.6278375325 0.6987976039 -0.4744456374 0.0000000000 0.4799614577 0.0000000000 0.3684022594 -0.2436747742\n"
3248
" 0.2253690150 0.0716873095 0.0753192189 0.0000000000 0.0995748325 1.0000000000 0.3365998900 0.0009608049\n"
3249
" 0.0725661163 -0.0018693598 1.0806476083 1.0000000000 -0.0043939777 0.0000000000 0.1049021142 0.9691386629\n"
3250
"#"
,
"\n"
3251
"# Vanadium\n"
3252
"# \n"
3253
"# Z(nuc) = 23\n"
3254
"# Z(eff) = 13\n"
3255
"# E(ref) = -71.188765 a.u.\n"
3256
"# \n"
3257
"V DZV-GTH-PADE\n"
3258
" 1\n"
3259
" 3 0 2 6 3 2 2\n"
3260
" 7.8747524263 -0.0443841418 0.0126347723 0.0000000000 -0.1144265054 0.0000000000 0.0651523717 -0.0186113262\n"
3261
" 4.0933440615 -0.4317842194 0.1208086573 0.0000000000 0.1421671368 0.0000000000 0.2101756320 -0.0735897040\n"
3262
" 1.6384502186 0.6727841327 -0.2278558403 0.0000000000 0.5251937993 0.0000000000 0.3407334498 -0.0858251101\n"
3263
" 0.6438497632 0.6346678975 -0.4409702916 0.0000000000 0.4484462388 0.0000000000 0.3767018108 -0.2121800208\n"
3264
" 0.2206224245 0.0418256229 0.2306573940 0.0000000000 0.0670590120 1.0000000000 0.3023326440 0.0291442397\n"
3265
" 0.0614716642 -0.0007065154 0.9629588869 1.0000000000 -0.0031794120 0.0000000000 0.0836085023 0.9675641584\n"
3266
"#"
,
"\n"
3267
"# Chromium\n"
3268
"# \n"
3269
"# Z(nuc) = 24\n"
3270
"# Z(eff) = 14\n"
3271
"# E(ref) = -86.421763 a.u.\n"
3272
"# \n"
3273
"Cr DZV-GTH-PADE\n"
3274
" 1\n"
3275
" 3 0 2 6 3 2 2\n"
3276
" 8.4980218808 -0.0608783001 0.0160558551 0.0000000000 -0.0906220888 0.0000000000 0.0912009861 -0.0448527735\n"
3277
" 4.3332768421 -0.4362254023 0.1136246368 0.0000000000 0.1247923043 0.0000000000 0.1856901245 -0.0956642574\n"
3278
" 1.8357623166 0.6983227560 -0.2164316105 0.0000000000 0.5242992155 0.0000000000 0.3171108663 -0.1613201508\n"
3279
" 0.7086266315 0.6277540640 -0.3811547378 0.0000000000 0.4531101254 0.0000000000 0.3686546467 -0.1825467055\n"
3280
" 0.2325535793 0.0471147492 0.1539908695 0.0000000000 0.0676061963 1.0000000000 0.3250452914 0.0506894382\n"
3281
" 0.0621290391 -0.0023417403 0.9943414586 1.0000000000 -0.0037177277 0.0000000000 0.1425114774 0.9264839944\n"
3282
"#"
,
"\n"
3283
"# Manganese\n"
3284
"# \n"
3285
"# Z(nuc) = 25\n"
3286
"# Z(eff) = 15\n"
3287
"# E(ref) = -103.693822 a.u.\n"
3288
"# \n"
3289
"Mn DZV-GTH-PADE\n"
3290
" 1\n"
3291
" 3 0 2 6 3 2 2\n"
3292
" 8.2162644620 -0.1392987047 0.0379745482 0.0000000000 -0.0706781641 0.0000000000 0.1231824621 -0.0271916197\n"
3293
" 4.3995038116 -0.3474284933 0.1026238058 0.0000000000 0.1421129189 0.0000000000 0.2003862748 -0.0616392441\n"
3294
" 1.9735860720 0.7276920861 -0.2459044301 0.0000000000 0.5304230993 0.0000000000 0.3396356204 -0.0508758521\n"
3295
" 0.7747355100 0.5917173669 -0.4104364589 0.0000000000 0.4289471268 0.0000000000 0.3764537252 -0.2226457142\n"
3296
" 0.2621680644 0.0446992498 0.2379188342 0.0000000000 0.0557678273 1.0000000000 0.2677240676 0.0808460497\n"
3297
" 0.0708470020 -0.0024642409 0.9512627458 1.0000000000 -0.0025525092 0.0000000000 0.0617409278 0.9529259336\n"
3298
"#"
,
"\n"
3299
"# Iron\n"
3300
"# \n"
3301
"# Z(nuc) = 26\n"
3302
"# Z(eff) = 16\n"
3303
"# E(ref) = -123.167637 a.u.\n"
3304
"# \n"
3305
"Fe DZV-GTH-PADE\n"
3306
" 1\n"
3307
" 3 0 2 6 3 2 2\n"
3308
" 8.3176581765 -0.2221260103 0.0571340867 0.0000000000 -0.0835047401 0.0000000000 0.1328616119 -0.0265786973\n"
3309
" 4.4422592901 -0.2065484249 0.0659015546 0.0000000000 0.2224692471 0.0000000000 0.2337033217 -0.0640748896\n"
3310
" 1.9537149970 0.7710412303 -0.2695445185 0.0000000000 0.5334951260 0.0000000000 0.3480430202 -0.0427943670\n"
3311
" 0.7755476397 0.5063505210 -0.3754221317 0.0000000000 0.3763681502 0.0000000000 0.3564479505 -0.2349902890\n"
3312
" 0.2667047888 0.0299286713 0.2874114014 0.0000000000 0.0390767933 1.0000000000 0.2392969951 0.1437613614\n"
3313
" 0.0730205366 -0.0015070313 0.9166672323 1.0000000000 -0.0012748470 0.0000000000 0.0495086684 0.9263257056\n"
3314
"#"
,
"\n"
3315
"# Cobalt\n"
3316
"# \n"
3317
"# Z(nuc) = 27\n"
3318
"# Z(eff) = 17\n"
3319
"# E(ref) = -145.074726 a.u.\n"
3320
"# \n"
3321
"Co DZV-GTH-PADE\n"
3322
" 1\n"
3323
" 3 0 2 6 3 2 2\n"
3324
" 8.2259784105 -0.3348828014 0.0839161925 0.0000000000 -0.0575730412 0.0000000000 0.1703306058 -0.0329647329\n"
3325
" 4.0899376713 0.0273051456 0.0043597020 0.0000000000 0.3114547257 0.0000000000 0.2731993143 -0.0646674934\n"
3326
" 1.7906737831 0.8008414138 -0.3063471909 0.0000000000 0.5288889096 0.0000000000 0.3481942056 -0.0406024695\n"
3327
" 0.7202346272 0.3743034819 -0.3094552251 0.0000000000 0.2922852722 0.0000000000 0.3268542552 -0.2546151534\n"
3328
" 0.2531395288 0.0119133243 0.3681678234 0.0000000000 0.0193344238 1.0000000000 0.1983580019 0.2591729030\n"
3329
" 0.0724847250 -0.0002875656 0.8518740079 1.0000000000 -0.0000074411 0.0000000000 0.0347706125 0.8655847940\n"
3330
"#"
,
"\n"
3331
"# Nickel\n"
3332
"# \n"
3333
"# Z(nuc) = 28\n"
3334
"# Z(eff) = 18\n"
3335
"# E(ref) = -169.014868 a.u. (DZV)\n"
3336
"# \n"
3337
"Ni SZV-GTH-PADE-q18 SZV-GTH-PADE\n"
3338
" 1\n"
3339
" 3 0 2 6 2 1 1\n"
3340
" 9.1083628918 -0.3318472282 0.0814757465 -0.0734890997 0.1546631104\n"
3341
" 4.7077006381 0.0215195281 0.0083255182 0.3143433748 0.2793018964\n"
3342
" 2.0075563311 0.7820035505 -0.2919821887 0.5321470345 0.3572041353\n"
3343
" 0.7991545346 0.3981367371 -0.3174059212 0.3004714229 0.3257021539\n"
3344
" 0.2801233689 0.0110672576 0.3537517680 0.0204262431 0.1980609814\n"
3345
" 0.0777183285 0.0003240675 0.8632205228 0.0000512651 0.0349659775\n"
3346
"#"
,
"\n"
3347
"Ni SZV-GTH-PADE-CONFINED-q18 SZV-GTH-PADE-CONFINED\n"
3348
" 1\n"
3349
" 3 0 2 6 2 1 1\n"
3350
" 9.1839262940 -0.3194864695 0.0820798088 -0.0753895848 0.1482345528\n"
3351
" 4.8715988710 -0.0166115410 0.0216589790 0.2902126119 0.2678833452\n"
3352
" 2.1295830130 0.7470874340 -0.2893085485 0.5183042283 0.3474007726\n"
3353
" 0.8692986192 0.4468007103 -0.3470085291 0.3282859990 0.3267208363\n"
3354
" 0.3160013087 0.0241429107 0.2421486666 0.0331477696 0.2129571216\n"
3355
" 0.0996764017 -0.0007297350 0.9538524021 -0.0007168330 0.0399879500\n"
3356
"#"
,
"\n"
3357
"Ni DZV-GTH-PADE-q18 DZV-GTH-PADE\n"
3358
" 1\n"
3359
" 3 0 2 6 3 2 2\n"
3360
" 9.1083628918 -0.3318472282 0.0814757465 0.0000000000 -0.0734890997 0.0000000000 0.1546631104 -0.0270446181\n"
3361
" 4.7077006381 0.0215195281 0.0083255182 0.0000000000 0.3143433748 0.0000000000 0.2793018964 -0.0621439339\n"
3362
" 2.0075563311 0.7820035505 -0.2919821887 0.0000000000 0.5321470345 0.0000000000 0.3572041353 -0.0346035868\n"
3363
" 0.7991545346 0.3981367371 -0.3174059212 0.0000000000 0.3004714229 0.0000000000 0.3257021539 -0.2542426351\n"
3364
" 0.2801233689 0.0110672576 0.3537517680 0.0000000000 0.0204262431 1.0000000000 0.1980609814 0.2437546148\n"
3365
" 0.0777183285 0.0003240675 0.8632205228 1.0000000000 0.0000512651 0.0000000000 0.0349659775 0.8783250274\n"
3366
"#"
,
"\n"
3367
"Ni DZV-GTH-PADE-CONFINED-q18 DZV-GTH-PADE-CONFINED\n"
3368
" 1\n"
3369
" 3 0 2 6 3 2 2\n"
3370
" 9.1839262940 -0.3194864695 0.0820798088 0.0000000000 -0.0753895848 0.0000000000 0.1482345528 -0.0303971456\n"
3371
" 4.8715988710 -0.0166115410 0.0216589790 0.0000000000 0.2902126119 0.0000000000 0.2678833452 -0.0724968085\n"
3372
" 2.1295830130 0.7470874340 -0.2893085485 0.0000000000 0.5183042283 0.0000000000 0.3474007726 -0.0383232476\n"
3373
" 0.8692986192 0.4468007103 -0.3470085291 0.0000000000 0.3282859990 0.0000000000 0.3267208363 -0.2746023312\n"
3374
" 0.3160013087 0.0241429107 0.2421486666 0.0000000000 0.0331477696 1.0000000000 0.2129571216 0.2181292551\n"
3375
" 0.0996764017 -0.0007297350 0.9538524021 1.0000000000 -0.0007168330 0.0000000000 0.0399879500 0.8850545821\n"
3376
"#"
,
"\n"
3377
"# Nickel\n"
3378
"# \n"
3379
"# Z(nuc) = 28\n"
3380
"# Z(eff) = 10\n"
3381
"# E(ref) = -36.954230 a.u.\n"
3382
"# \n"
3383
"Ni DZV-GTH-PADE-q10\n"
3384
" 1\n"
3385
" 3 0 2 6 2 2 2\n"
3386
" 5.2465385132 -0.0195686939 0.0000000000 0.0016517420 0.0000000000 0.2741056767 -0.0137577062\n"
3387
" 2.6090644689 0.0813873400 0.0000000000 -0.0052396301 0.0000000000 0.3543794794 -0.0268890369\n"
3388
" 1.1046166843 -0.2728677440 0.0000000000 0.0619959272 0.0000000000 0.3296854386 0.0126199016\n"
3389
" 0.4448692089 -0.0688949785 0.0000000000 -0.0614220277 0.0000000000 0.2335185166 -0.3679775516\n"
3390
" 0.1687659415 0.6206874931 0.0000000000 -0.2903889111 1.0000000000 0.0992461972 0.4117542785\n"
3391
" 0.0576654368 0.5625306587 1.0000000000 -0.7554832177 0.0000000000 0.0101944431 0.7852149041\n"
3392
"#"
,
"\n"
3393
"# Copper\n"
3394
"# \n"
3395
"# Z(nuc) = 29\n"
3396
"# Z(eff) = 11\n"
3397
"# E(ref) = -47.922396 a.u.\n"
3398
"# \n"
3399
"Cu DZV-GTH-PADE\n"
3400
" 1\n"
3401
" 3 0 2 6 2 2 2\n"
3402
" 5.7799826780 -0.0137622398 0.0000000000 -0.0019325638 0.0000000000 0.2572828355 -0.0100377492\n"
3403
" 2.9223072565 0.0624852089 0.0000000000 0.0066529976 0.0000000000 0.3370459629 -0.0172155062\n"
3404
" 1.2410860367 -0.2101042076 0.0000000000 -0.0486904400 0.0000000000 0.3219866164 0.0080455917\n"
3405
" 0.4926826906 -0.1147109815 0.0000000000 0.0379720404 0.0000000000 0.2528381981 -0.2353878212\n"
3406
" 0.1789330672 0.5404419433 0.0000000000 0.2206564191 1.0000000000 0.1448314035 0.0049310905\n"
3407
" 0.0561739570 0.6479193925 1.0000000000 0.8303966635 0.0000000000 0.0314382917 1.0108918979\n"
3408
"#"
,
"\n"
3409
"# Zinc\n"
3410
"# \n"
3411
"# Z(nuc) = 30\n"
3412
"# Z(eff) = 12\n"
3413
"# E(ref) = -60.408339 a.u.\n"
3414
"# \n"
3415
"Zn DZV-GTH-PADE\n"
3416
" 1\n"
3417
" 3 0 2 6 2 2 2\n"
3418
" 6.4206423601 -0.0159961492 0.0000000000 -0.0017007517 0.0000000000 0.2738774540 -0.0086808361\n"
3419
" 3.2164545624 0.0700921695 0.0000000000 0.0057876549 0.0000000000 0.3543101613 -0.0259525057\n"
3420
" 1.3637346905 -0.2332431465 0.0000000000 -0.0557262454 0.0000000000 0.3285180198 0.0317203087\n"
3421
" 0.5481563712 -0.1137154667 0.0000000000 0.0463783393 0.0000000000 0.2334531038 -0.3651680612\n"
3422
" 0.2053011443 0.5909100816 0.0000000000 0.2629520047 1.0000000000 0.1017295445 0.3530864382\n"
3423
" 0.0662102782 0.6085540919 1.0000000000 0.7908150346 0.0000000000 0.0108701745 0.8289022633\n"
3424
"#"
,
"\n"
3425
"# Zinc\n"
3426
"# \n"
3427
"# r(cov) = 2.362 a.u.\n"
3428
"# E(ref) = -60.299849 a.u.\n"
3429
"# \n"
3430
"Zn DZV-GTH-PADE-CONFINED\n"
3431
" 1\n"
3432
" 3 0 2 6 2 2 2\n"
3433
" 6.4635610128 -0.0174178283 0.0000000000 0.0014889091 0.0000000000 0.2661076361 -0.0172911104\n"
3434
" 3.3087913561 0.0729496060 0.0000000000 -0.0053382185 0.0000000000 0.3453918347 -0.0353171901\n"
3435
" 1.4436868426 -0.2102985944 0.0000000000 0.0544382687 0.0000000000 0.3206623881 0.0094335277\n"
3436
" 0.6045470598 -0.1788671076 0.0000000000 -0.0164095173 0.0000000000 0.2357873353 -0.3686660487\n"
3437
" 0.2390582336 0.5149852625 0.0000000000 -0.2811557323 1.0000000000 0.1164010142 0.3573346078\n"
3438
" 0.0857774784 0.7053938257 1.0000000000 -0.7792591266 0.0000000000 0.0149561710 0.8225277665\n"
3439
"#"
,
"\n"
3440
"# Bromine\n"
3441
"# \n"
3442
"# Z(nuc) = 35\n"
3443
"# Z(eff) = 7\n"
3444
"# E(ref) = -13.399562 a.u.\n"
3445
"# \n"
3446
"Br DZVP-GTH-PADE\n"
3447
" 2\n"
3448
" 4 0 1 6 2 2\n"
3449
" 3.1292582762 0.1580383222 0.0000000000 -0.0227993689 0.0000000000\n"
3450
" 2.0410191811 -0.5451938775 0.0000000000 -0.0920733298 0.0000000000\n"
3451
" 0.8302017350 0.1080068318 0.0000000000 0.1803022828 0.0000000000\n"
3452
" 0.3973439755 0.6925896761 0.0000000000 0.4347908141 0.0000000000\n"
3453
" 0.1725496378 0.4230867305 0.0000000000 0.4234285104 0.0000000000\n"
3454
" 0.0696797072 0.0332389489 1.0000000000 0.1406796525 1.0000000000\n"
3455
" 4 2 2 1 1\n"
3456
" 0.3620000000 1.0000000000\n"
3457
"#"
,
"\n"
3458
"# Yttrium\n"
3459
"# \n"
3460
"# Z(nuc) = 39\n"
3461
"# Z(eff) = 11\n"
3462
"# E(ref) = -38.220903 a.u. (DZV)\n"
3463
"# \n"
3464
"Y SZV-GTH-PADE\n"
3465
" 1\n"
3466
" 4 0 2 6 2 1 1\n"
3467
" 7.8428845299 0.0803324138 -0.0266188717 0.0134161241 -0.0016439813\n"
3468
" 2.7619481977 -0.6392520852 0.2386709814 -0.1893880809 -0.0012258216\n"
3469
" 1.1534752103 0.4260952519 -0.1749784343 0.4372433962 0.1854518520\n"
3470
" 0.4724776609 0.8755246609 -0.5963031281 0.6173916742 0.3755995103\n"
3471
" 0.1689866773 0.0824597184 0.1334866382 0.1503112301 0.4711505916\n"
3472
" 0.0490946914 -0.0003667507 1.0516399914 -0.0061616659 0.2624412351\n"
3473
"#"
,
"\n"
3474
"Y SZV-GTH-PADE-CONFINED\n"
3475
" 1\n"
3476
" 4 0 2 6 2 1 1\n"
3477
" 7.8513817096 0.0798606067 -0.0279472583 0.0137177365 -0.0014643321\n"
3478
" 2.7616577921 -0.6382967169 0.2509901785 -0.1927451959 -0.0030943144\n"
3479
" 1.1844670938 0.3929099619 -0.1729550553 0.4168976599 0.1811003704\n"
3480
" 0.4898256283 0.8878410454 -0.6035125417 0.6214526828 0.3711873238\n"
3481
" 0.1795686728 0.1040199200 0.0270233339 0.1694869546 0.4764905487\n"
3482
" 0.0573407217 -0.0015793010 1.1284469161 -0.0059902205 0.2444820548\n"
3483
"#"
,
"\n"
3484
"Y DZV-GTH-PADE\n"
3485
" 1\n"
3486
" 4 0 2 6 3 2 2\n"
3487
" 7.8428845299 0.0803324138 -0.0266188717 0.0000000000 0.0134161241 0.0000000000 -0.0016439813 0.0000000000\n"
3488
" 2.7619481977 -0.6392520852 0.2386709814 0.0000000000 -0.1893880809 0.0000000000 -0.0012258216 0.0000000000\n"
3489
" 1.1534752103 0.4260952519 -0.1749784343 0.0000000000 0.4372433962 0.0000000000 0.1854518520 0.0000000000\n"
3490
" 0.4724776609 0.8755246609 -0.5963031281 0.0000000000 0.6173916742 0.0000000000 0.3755995103 1.0000000000\n"
3491
" 0.1689866773 0.0824597184 0.1334866382 0.0000000000 0.1503112301 1.0000000000 0.4711505916 0.0000000000\n"
3492
" 0.0490946914 -0.0003667507 1.0516399914 1.0000000000 -0.0061616659 0.0000000000 0.2624412351 0.0000000000\n"
3493
"#"
,
"\n"
3494
"Y DZV-GTH-PADE-CONFINED\n"
3495
" 1\n"
3496
" 4 0 2 6 3 2 2\n"
3497
" 7.8513817096 0.0798606067 -0.0279472583 0.0000000000 0.0137177365 0.0000000000 -0.0014643321 0.0000000000\n"
3498
" 2.7616577921 -0.6382967169 0.2509901785 0.0000000000 -0.1927451959 0.0000000000 -0.0030943144 0.0000000000\n"
3499
" 1.1844670938 0.3929099619 -0.1729550553 0.0000000000 0.4168976599 0.0000000000 0.1811003704 0.0000000000\n"
3500
" 0.4898256283 0.8878410454 -0.6035125417 0.0000000000 0.6214526828 0.0000000000 0.3711873238 1.0000000000\n"
3501
" 0.1795686728 0.1040199200 0.0270233339 0.0000000000 0.1694869546 1.0000000000 0.4764905487 0.0000000000\n"
3502
" 0.0573407217 -0.0015793010 1.1284469161 1.0000000000 -0.0059902205 0.0000000000 0.2444820548 0.0000000000\n"
3503
"#"
,
"\n"
3504
"# Zirconium\n"
3505
"# \n"
3506
"# Z(nuc) = 40\n"
3507
"# Z(eff) = 12\n"
3508
"# E(ref) = -46.893180 a.u. (DZV)\n"
3509
"# \n"
3510
"Zr SZV-GTH-PADE\n"
3511
" 1\n"
3512
" 4 0 2 6 2 1 1\n"
3513
" 7.6857477291 0.0921982715 -0.0300916002 0.0146645208 -0.0028305635\n"
3514
" 2.8983441504 -0.7069142736 0.2663213129 -0.2102277970 0.0073835576\n"
3515
" 1.2697609208 0.5009909419 -0.2139641740 0.4771534202 0.2198586769\n"
3516
" 0.5172494858 0.8658642938 -0.6004758231 0.6141472939 0.4200820229\n"
3517
" 0.1837156188 0.0697098809 0.1712660028 0.1280872093 0.4495790932\n"
3518
" 0.0544846775 -0.0001210510 1.0314604844 -0.0061029355 0.1822139319\n"
3519
"#"
,
"\n"
3520
"Zr SZV-GTH-PADE-CONFINED\n"
3521
" 1\n"
3522
" 4 0 2 6 2 1 1\n"
3523
" 7.6907307864 0.0918380423 -0.0320131875 0.0151438658 -0.0025460744\n"
3524
" 2.8994679368 -0.7065066090 0.2831559477 -0.2148939669 0.0047430657\n"
3525
" 1.3083923278 0.4616304054 -0.2132614049 0.4535119288 0.2123619968\n"
3526
" 0.5389907155 0.8834077941 -0.6128847036 0.6213717566 0.4126795546\n"
3527
" 0.1971440852 0.0929467894 0.0453994877 0.1490106611 0.4547421602\n"
3528
" 0.0656808473 -0.0016305751 1.1255334296 -0.0064460597 0.1726337227\n"
3529
"#"
,
"\n"
3530
"Zr DZV-GTH-PADE\n"
3531
" 1\n"
3532
" 4 0 2 6 3 2 2\n"
3533
" 7.6857477291 0.0921982715 -0.0300916002 0.0000000000 0.0146645208 0.0000000000 -0.0028305635 0.0000000000\n"
3534
" 2.8983441504 -0.7069142736 0.2663213129 0.0000000000 -0.2102277970 0.0000000000 0.0073835576 0.0000000000\n"
3535
" 1.2697609208 0.5009909419 -0.2139641740 0.0000000000 0.4771534202 0.0000000000 0.2198586769 0.0000000000\n"
3536
" 0.5172494858 0.8658642938 -0.6004758231 0.0000000000 0.6141472939 0.0000000000 0.4200820229 1.0000000000\n"
3537
" 0.1837156188 0.0697098809 0.1712660028 0.0000000000 0.1280872093 1.0000000000 0.4495790932 0.0000000000\n"
3538
" 0.0544846775 -0.0001210510 1.0314604844 1.0000000000 -0.0061029355 0.0000000000 0.1822139319 0.0000000000\n"
3539
"#"
,
"\n"
3540
"Zr DZV-GTH-PADE-CONFINED\n"
3541
" 1\n"
3542
" 4 0 2 6 3 2 2\n"
3543
" 7.6907307864 0.0918380423 -0.0320131875 0.0000000000 0.0151438658 0.0000000000 -0.0025460744 0.0000000000\n"
3544
" 2.8994679368 -0.7065066090 0.2831559477 0.0000000000 -0.2148939669 0.0000000000 0.0047430657 0.0000000000\n"
3545
" 1.3083923278 0.4616304054 -0.2132614049 0.0000000000 0.4535119288 0.0000000000 0.2123619968 0.0000000000\n"
3546
" 0.5389907155 0.8834077941 -0.6128847036 0.0000000000 0.6213717566 0.0000000000 0.4126795546 1.0000000000\n"
3547
" 0.1971440852 0.0929467894 0.0453994877 0.0000000000 0.1490106611 1.0000000000 0.4547421602 0.0000000000\n"
3548
" 0.0656808473 -0.0016305751 1.1255334296 1.0000000000 -0.0064460597 0.0000000000 0.1726337227 0.0000000000\n"
3549
"#"
,
"\n"
3550
"# Platinum\n"
3551
"# \n"
3552
"# Z(nuc) = 78\n"
3553
"# Z(eff) = 18\n"
3554
"# E(ref) = -120.876931 a.u. (DZV)\n"
3555
"# \n"
3556
"Pt SZV-GTH-PADE\n"
3557
" 1\n"
3558
" 5 0 2 5 2 1 1\n"
3559
" 3.8539902592 0.6550845009 -0.1051705366 0.1013168098 0.0757804127\n"
3560
" 1.7615287193 -0.8764031847 0.1401591199 -0.4564614080 -0.2980475179\n"
3561
" 0.7984755007 -0.5895118007 0.6070281980 -0.5905298499 -0.4267024585\n"
3562
" 0.3063995931 -0.0418859472 -0.2491931231 -0.0921404881 -0.4156575987\n"
3563
" 0.0905510437 0.0010007235 -1.0046330563 0.0002983670 -0.1378705014\n"
3564
"#"
,
"\n"
3565
"Pt DZV-GTH-PADE\n"
3566
" 1\n"
3567
" 5 0 2 5 3 2 2\n"
3568
" 3.8539902592 0.6550845009 -0.1051705366 0.0000000000 0.1013168098 0.0000000000 0.0757804127 0.0000000000\n"
3569
" 1.7615287193 -0.8764031847 0.1401591199 0.0000000000 -0.4564614080 0.0000000000 -0.2980475179 0.0000000000\n"
3570
" 0.7984755007 -0.5895118007 0.6070281980 0.0000000000 -0.5905298499 0.0000000000 -0.4267024585 1.0000000000\n"
3571
" 0.3063995931 -0.0418859472 -0.2491931231 0.0000000000 -0.0921404881 1.0000000000 -0.4156575987 0.0000000000\n"
3572
" 0.0905510437 0.0010007235 -1.0046330563 1.0000000000 0.0002983670 0.0000000000 -0.1378705014 0.0000000000\n"
3573
"#"
,
"\n"
3574
"# Platinum\n"
3575
"# \n"
3576
"# Z(nuc) = 78\n"
3577
"# Z(eff) = 18\n"
3578
"# r(cov) = 2.457 a.u.\n"
3579
"# E(ref) = -120.704482 a.u. (DZV)\n"
3580
"# \n"
3581
"Pt SZV-GTH-PADE-CONFINED\n"
3582
" 1\n"
3583
" 5 0 2 5 2 1 1\n"
3584
" 3.8119175158 0.6811428125 -0.1098754333 0.1070703344 0.0816913963\n"
3585
" 1.8322303424 -0.8481780351 0.1224415322 -0.4203762499 -0.2816553083\n"
3586
" 0.8395270960 -0.6301940141 0.6208296307 -0.6135494498 -0.4250744523\n"
3587
" 0.3248710896 -0.0565770730 -0.1523972357 -0.1113673639 -0.4272240550\n"
3588
" 0.1034693582 0.0020421374 -1.0726205087 0.0007567030 -0.1392021184\n"
3589
"#"
,
"\n"
3590
"Pt DZV-GTH-PADE-CONFINED\n"
3591
" 1\n"
3592
" 5 0 2 5 3 2 2\n"
3593
" 3.8119175158 0.6811428125 -0.1098754333 0.0000000000 0.1070703344 0.0000000000 0.0816913963 0.0000000000\n"
3594
" 1.8322303424 -0.8481780351 0.1224415322 0.0000000000 -0.4203762499 0.0000000000 -0.2816553083 0.0000000000\n"
3595
" 0.8395270960 -0.6301940141 0.6208296307 0.0000000000 -0.6135494498 0.0000000000 -0.4250744523 1.0000000000\n"
3596
" 0.3248710896 -0.0565770730 -0.1523972357 0.0000000000 -0.1113673639 1.0000000000 -0.4272240550 0.0000000000\n"
3597
" 0.1034693582 0.0020421374 -1.0726205087 1.0000000000 0.0007567030 0.0000000000 -0.1392021184 0.0000000000\n"
3598
"#"
,
"\n"
3599
"H DZV-GTH-BLYP\n"
3600
" 1\n"
3601
" 1 0 0 4 2\n"
3602
" 8.5926819670 -0.0253743372 0.0000000000\n"
3603
" 1.8741624886 -0.1423057735 0.0000000000\n"
3604
" 0.5105244224 -0.2688793627 0.0000000000\n"
3605
" 0.1671584984 -0.6811381593 1.0000000000\n"
3606
"#"
,
"\n"
3607
"H DZV-GTH-BLYP-CONFINED\n"
3608
" 1\n"
3609
" 1 0 0 4 2\n"
3610
" 8.5926819670 -0.0295744132 0.0000000000\n"
3611
" 1.8741624886 -0.1366960483 0.0000000000\n"
3612
" 0.5105244224 -0.3996700661 0.0000000000\n"
3613
" 0.1671584984 -0.5535181527 1.0000000000\n"
3614
"#"
,
"\n"
3615
"H DZVP-GTH-BLYP\n"
3616
" 2\n"
3617
" 1 0 0 4 2\n"
3618
" 8.5926819670 -0.0253743372 0.0000000000\n"
3619
" 1.8741624886 -0.1423057735 0.0000000000\n"
3620
" 0.5105244224 -0.2688793627 0.0000000000\n"
3621
" 0.1671584984 -0.6811381593 1.0000000000\n"
3622
" 2 1 1 1 1\n"
3623
" 0.7000000000 1.0000000000\n"
3624
"#"
,
"\n"
3625
"H DZVP-GTH-BLYP-CONFINED\n"
3626
" 2\n"
3627
" 1 0 0 4 2\n"
3628
" 8.5926819670 -0.0295744132 0.0000000000\n"
3629
" 1.8741624886 -0.1366960483 0.0000000000\n"
3630
" 0.5105244224 -0.3996700661 0.0000000000\n"
3631
" 0.1671584984 -0.5535181527 1.0000000000\n"
3632
" 2 1 1 1 1\n"
3633
" 0.7000000000 1.0000000000\n"
3634
"#"
,
"\n"
3635
"He DZV-GTH-BLYP\n"
3636
" 1\n"
3637
" 1 0 0 4 2\n"
3638
" 11.1193917922 -0.0770450237 0.0000000000\n"
3639
" 2.7858130727 -0.2506337219 0.0000000000\n"
3640
" 0.7622149528 -0.4810430873 0.0000000000\n"
3641
" 0.2069465438 -0.3647148361 1.0000000000\n"
3642
"#"
,
"\n"
3643
"He DZVP-GTH-BLYP\n"
3644
" 2\n"
3645
" 1 0 0 4 2\n"
3646
" 11.1193917922 -0.0770450237 0.0000000000\n"
3647
" 2.7858130727 -0.2506337219 0.0000000000\n"
3648
" 0.7622149528 -0.4810430873 0.0000000000\n"
3649
" 0.2069465438 -0.3647148361 1.0000000000\n"
3650
" 2 1 1 1 1\n"
3651
" 0.7000000000 1.0000000000\n"
3652
"#"
,
"\n"
3653
"Li DZV-GTH-BLYP\n"
3654
" 1\n"
3655
" 1 0 0 6 3\n"
3656
" 9.2302808251 0.1415242446 -0.0269136246 0.0000000000\n"
3657
" 4.3944449344 0.2843546506 -0.0528260176 0.0000000000\n"
3658
" 1.4510059930 0.4411787547 -0.1332651028 0.0000000000\n"
3659
" 0.5085373954 0.2629872002 -0.0961377531 0.0000000000\n"
3660
" 0.0767907273 0.0115877019 0.5683374551 0.0000000000\n"
3661
" 0.0261032845 -0.0035737781 0.5290064307 1.0000000000\n"
3662
"#"
,
"\n"
3663
"Li DZVP-GTH-BLYP\n"
3664
" 1\n"
3665
" 1 0 1 6 3 3\n"
3666
" 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
3667
" 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
3668
" 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
3669
" 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
3670
" 0.0767907273 0.0115877019 0.5683374551 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
3671
" 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
3672
"#"
,
"\n"
3673
"Be DZV-GTH-BLYP\n"
3674
" 1\n"
3675
" 1 0 0 6 3\n"
3676
" 16.7422288908 0.0966449867 -0.0233351760 0.0000000000\n"
3677
" 8.5397710546 0.3229144731 -0.0609785084 0.0000000000\n"
3678
" 2.8008728446 0.4309094768 -0.1582208472 0.0000000000\n"
3679
" 1.0279668171 0.2665960365 -0.0996495616 0.0000000000\n"
3680
" 0.1816198908 0.0129440911 0.5661714027 0.0000000000\n"
3681
" 0.0575318884 -0.0033470492 0.5467939201 1.0000000000\n"
3682
"#"
,
"\n"
3683
"Be DZVP-GTH-BLYP\n"
3684
" 1\n"
3685
" 1 0 1 6 3 3\n"
3686
" 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
3687
" 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
3688
" 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
3689
" 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
3690
" 0.1816198908 0.0129440911 0.5661714027 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
3691
" 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
3692
"#"
,
"\n"
3693
"B DZVP-GTH-BLYP\n"
3694
" 2\n"
3695
" 2 0 1 4 2 2\n"
3696
" 2.8461657736 0.1478743320 0.0000000000 -0.0780482479 0.0000000000\n"
3697
" 0.8351785230 -0.0200254137 0.0000000000 -0.2557970914 0.0000000000\n"
3698
" 0.2702560177 -0.6820892853 0.0000000000 -0.4542195946 0.0000000000\n"
3699
" 0.0805636848 -0.4080927351 1.0000000000 -0.4455266641 1.0000000000\n"
3700
" 3 2 2 1 1\n"
3701
" 0.4000000000 1.0000000000\n"
3702
"#"
,
"\n"
3703
"C DZVP-GTH-BLYP\n"
3704
" 2\n"
3705
" 2 0 1 4 2 2\n"
3706
" 4.3451975957 0.1511172750 0.0000000000 -0.0883417890 0.0000000000\n"
3707
" 1.2765552224 -0.0330272512 0.0000000000 -0.2797032766 0.0000000000\n"
3708
" 0.4047139801 -0.6994401873 0.0000000000 -0.4686400677 0.0000000000\n"
3709
" 0.1166096360 -0.3842706677 1.0000000000 -0.4085514115 1.0000000000\n"
3710
" 3 2 2 1 1\n"
3711
" 0.6000000000 1.0000000000\n"
3712
"#"
,
"\n"
3713
"N DZVP-GTH-BLYP\n"
3714
" 2\n"
3715
" 2 0 1 4 2 2\n"
3716
" 6.1514293421 0.1529382304 0.0000000000 -0.0952593918 0.0000000000\n"
3717
" 1.8080207176 -0.0415737876 0.0000000000 -0.2946953365 0.0000000000\n"
3718
" 0.5656159036 -0.7060780663 0.0000000000 -0.4740427661 0.0000000000\n"
3719
" 0.1593207770 -0.3734107042 1.0000000000 -0.3884930037 1.0000000000\n"
3720
" 3 2 2 1 1\n"
3721
" 0.7000000000 1.0000000000\n"
3722
"#"
,
"\n"
3723
"O DZVP-GTH-BLYP\n"
3724
" 2\n"
3725
" 2 0 1 4 2 2\n"
3726
" 8.2783332000 0.1537128043 0.0000000000 -0.1000437084 0.0000000000\n"
3727
" 2.4319182697 -0.0468575728 0.0000000000 -0.3046718654 0.0000000000\n"
3728
" 0.7530401707 -0.7092306221 0.0000000000 -0.4764866041 0.0000000000\n"
3729
" 0.2084649705 -0.3678036990 1.0000000000 -0.3764915728 1.0000000000\n"
3730
" 3 2 2 1 1\n"
3731
" 0.8000000000 1.0000000000\n"
3732
"#"
,
"\n"
3733
"O DZVP-GTH-BLYP-CONFINED\n"
3734
" 2\n"
3735
" 2 0 1 4 2 2\n"
3736
" 8.8354826103 0.1386860737 0.0000000000 -0.0892277038 0.0000000000\n"
3737
" 2.7621439773 0.0162775038 0.0000000000 -0.2724019359 0.0000000000\n"
3738
" 0.8984199177 -0.6272143534 0.0000000000 -0.4630551829 0.0000000000\n"
3739
" 0.2813539810 -0.4833352657 1.0000000000 -0.4046182936 1.0000000000\n"
3740
" 3 2 2 1 1\n"
3741
" 0.8000000000 1.0000000000\n"
3742
"#"
,
"\n"
3743
"F DZVP-GTH-BLYP\n"
3744
" 2\n"
3745
" 2 0 1 4 2 2\n"
3746
" 10.7284760684 0.1539953252 0.0000000000 -0.1034591141 0.0000000000\n"
3747
" 3.1496622427 -0.0503062083 0.0000000000 -0.3116781877 0.0000000000\n"
3748
" 0.9671794608 -0.7107682323 0.0000000000 -0.4776960745 0.0000000000\n"
3749
" 0.2640315133 -0.3648266470 1.0000000000 -0.3688578623 1.0000000000\n"
3750
" 3 2 2 1 1\n"
3751
" 1.0000000000 1.0000000000\n"
3752
"#"
,
"\n"
3753
"Ne DZVP-GTH-BLYP\n"
3754
" 2\n"
3755
" 2 0 1 4 2 2\n"
3756
" 13.5711021582 0.1528118547 0.0000000000 -0.1055093745 0.0000000000\n"
3757
" 3.9754062896 -0.0499228626 0.0000000000 -0.3161557844 0.0000000000\n"
3758
" 1.2121681091 -0.7116163527 0.0000000000 -0.4784388183 0.0000000000\n"
3759
" 0.3268420958 -0.3647465749 1.0000000000 -0.3648062165 1.0000000000\n"
3760
" 3 2 2 1 1\n"
3761
" 1.2000000000 1.0000000000\n"
3762
"#"
,
"\n"
3763
"Na DZVP-GTH-BLYP\n"
3764
" 2\n"
3765
" 2 0 1 6 3 3\n"
3766
" 24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0412394777 0.0000000000 0.0000000000\n"
3767
" 9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.1340487332 0.0000000000 0.0000000000\n"
3768
" 3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.3537211057 0.0000000000 0.0000000000\n"
3769
" 1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.4486246648 0.0000000000 0.0000000000\n"
3770
" 0.4165172455 0.2885738064 -0.0972810085 0.0000000000 0.2617452725 1.0000000000 0.0000000000\n"
3771
" 0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0111532456 0.0000000000 1.0000000000\n"
3772
" 3 2 2 1 1\n"
3773
" 0.1169000000 1.0000000000\n"
3774
"#"
,
"\n"
3775
"Mg DZVP-GTH-BLYP\n"
3776
" 2\n"
3777
" 2 0 1 6 3 3\n"
3778
" 26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0574690984 0.0000000000 0.0000000000\n"
3779
" 10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.1834886260 0.0000000000 0.0000000000\n"
3780
" 4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.3728084155 0.0000000000 0.0000000000\n"
3781
" 1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.4211046995 0.0000000000 0.0000000000\n"
3782
" 0.5301398986 0.2463411075 -0.0573174800 0.0000000000 0.1968486915 1.0000000000 0.0000000000\n"
3783
" 0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0067129918 0.0000000000 1.0000000000\n"
3784
" 3 2 2 1 1\n"
3785
" 0.1870000000 1.0000000000\n"
3786
"#"
,
"\n"
3787
"Al DZVP-GTH-BLYP\n"
3788
" 2\n"
3789
" 3 0 1 4 2 2\n"
3790
" 0.9040202750 0.2819459889 0.0000000000 0.0202901873 0.0000000000\n"
3791
" 0.2716888904 -0.3565936829 0.0000000000 -0.2865844984 0.0000000000\n"
3792
" 0.1038208154 -0.7126726101 0.0000000000 -0.4993035494 0.0000000000\n"
3793
" 0.0361219503 -0.1315446458 1.0000000000 -0.3664719249 1.0000000000\n"
3794
" 3 2 2 1 1\n"
3795
" 0.3000000000 1.0000000000\n"
3796
"#"
,
"\n"
3797
"Al DZVP-GTH-BLYP-CONFINED\n"
3798
" 2\n"
3799
" 3 0 1 4 2 2\n"
3800
" 0.9188833080 0.2847922923 0.0000000000 0.0265971886 0.0000000000\n"
3801
" 0.3059227599 -0.2166908019 0.0000000000 -0.2493477448 0.0000000000\n"
3802
" 0.1405671989 -0.6528454698 0.0000000000 -0.4330290941 0.0000000000\n"
3803
" 0.0701003942 -0.3130607257 1.0000000000 -0.4145972860 1.0000000000\n"
3804
" 3 2 2 1 1\n"
3805
" 0.3000000000 1.0000000000\n"
3806
"#"
,
"\n"
3807
"Si DZVP-GTH-BLYP\n"
3808
" 2\n"
3809
" 3 0 1 4 2 2\n"
3810
" 1.1607523260 0.3347731757 0.0000000000 0.0434283150 0.0000000000\n"
3811
" 0.4367408478 -0.3093572718 0.0000000000 -0.2863246710 0.0000000000\n"
3812
" 0.1596639467 -0.7662114250 0.0000000000 -0.5309372647 0.0000000000\n"
3813
" 0.0542076476 -0.1654691868 1.0000000000 -0.3502990755 1.0000000000\n"
3814
" 3 2 2 1 1\n"
3815
" 0.4500000000 1.0000000000\n"
3816
"#"
,
"\n"
3817
"Si DZVP-GTH-BLYP-CONFINED\n"
3818
" 2\n"
3819
" 3 0 1 4 2 2\n"
3820
" 1.1846613412 0.3285317082 0.0000000000 0.0525302034 0.0000000000\n"
3821
" 0.4966320416 -0.1837395449 0.0000000000 -0.2375844983 0.0000000000\n"
3822
" 0.2018817867 -0.7175956794 0.0000000000 -0.4934742426 0.0000000000\n"
3823
" 0.0883185787 -0.3186166920 1.0000000000 -0.3999071137 1.0000000000\n"
3824
" 3 2 2 1 1\n"
3825
" 0.4500000000 1.0000000000\n"
3826
"#"
,
"\n"
3827
"P DZVP-GTH-BLYP\n"
3828
" 2\n"
3829
" 3 0 1 4 2 2\n"
3830
" 1.4438479448 0.3786128496 0.0000000000 0.0768556482 0.0000000000\n"
3831
" 0.6655205239 -0.2651542911 0.0000000000 -0.2851732159 0.0000000000\n"
3832
" 0.2306279229 -0.8037940077 0.0000000000 -0.5540528446 0.0000000000\n"
3833
" 0.0761045314 -0.2088239606 1.0000000000 -0.3549348725 1.0000000000\n"
3834
" 3 2 2 1 1\n"
3835
" 0.5500000000 1.0000000000\n"
3836
"#"
,
"\n"
3837
"S DZVP-GTH-BLYP\n"
3838
" 2\n"
3839
" 3 0 1 4 2 2\n"
3840
" 1.7644177483 0.4114656852 0.0000000000 0.1207217819 0.0000000000\n"
3841
" 0.9717752574 -0.2250656540 0.0000000000 -0.2949379210 0.0000000000\n"
3842
" 0.3174012156 -0.8265244883 0.0000000000 -0.5702721181 0.0000000000\n"
3843
" 0.1021260036 -0.2549919207 1.0000000000 -0.3673119254 1.0000000000\n"
3844
" 3 2 2 1 1\n"
3845
" 0.6500000000 1.0000000000\n"
3846
"#"
,
"\n"
3847
"Cl DZVP-GTH-BLYP\n"
3848
" 2\n"
3849
" 3 0 1 4 2 2\n"
3850
" 2.1331287798 0.4248059842 0.0000000000 0.1653685236 0.0000000000\n"
3851
" 1.3235903746 -0.1892927953 0.0000000000 -0.3177398987 0.0000000000\n"
3852
" 0.4137876064 -0.8368579090 0.0000000000 -0.5798040681 0.0000000000\n"
3853
" 0.1308257425 -0.2914138536 1.0000000000 -0.3759941633 1.0000000000\n"
3854
" 3 2 2 1 1\n"
3855
" 0.7500000000 1.0000000000\n"
3856
"#"
,
"\n"
3857
"Ar DZVP-GTH-BLYP\n"
3858
" 2\n"
3859
" 3 0 1 4 2 2\n"
3860
" 2.5545614018 0.4141718172 0.0000000000 0.1900119384 0.0000000000\n"
3861
" 1.6618834559 -0.1513194180 0.0000000000 -0.3348991938 0.0000000000\n"
3862
" 0.5128881676 -0.8416116448 0.0000000000 -0.5845220689 0.0000000000\n"
3863
" 0.1605817921 -0.3128170499 1.0000000000 -0.3771344877 1.0000000000\n"
3864
" 3 2 2 1 1\n"
3865
" 0.8500000000 1.0000000000\n"
3866
"#"
,
"\n"
3867
"K DZVP-GTH-BLYP\n"
3868
" 2\n"
3869
" 3 0 1 6 3 3\n"
3870
" 4.7446150543 0.6776090858 -0.1330438947 0.0000000000 0.0442549261 0.0000000000 0.0000000000\n"
3871
" 4.0634061217 -1.0488085165 0.2215127842 0.0000000000 -0.1105968228 0.0000000000 0.0000000000\n"
3872
" 1.3597003283 0.1782277656 -0.0238079016 0.0000000000 0.3264615514 0.0000000000 0.0000000000\n"
3873
" 0.5555828915 0.8152922135 -0.3671176099 0.0000000000 0.5369026258 0.0000000000 0.0000000000\n"
3874
" 0.2069147328 0.2513051410 -0.0812211744 0.0000000000 0.2886757585 1.0000000000 0.0000000000\n"
3875
" 0.0314551108 -0.0007525995 1.0760313569 1.0000000000 0.0096972783 0.0000000000 1.0000000000\n"
3876
" 3 2 2 1 1\n"
3877
" 0.0741000000 1.0000000000\n"
3878
"#"
,
"\n"
3879
"K DZVP-GTH-BLYP-CONFINED\n"
3880
" 2\n"
3881
" 3 0 1 6 3 3\n"
3882
" 5.0541010987 0.3579755406 -0.0764703445 0.0000000000 0.0214294191 0.0000000000 0.0000000000\n"
3883
" 3.9172656623 -0.7279027742 0.1727468706 0.0000000000 -0.0903397463 0.0000000000 0.0000000000\n"
3884
" 1.3875920988 0.1617562448 -0.0280980511 0.0000000000 0.3167508594 0.0000000000 0.0000000000\n"
3885
" 0.5688300282 0.8136478071 -0.3703988041 0.0000000000 0.5367387047 0.0000000000 0.0000000000\n"
3886
" 0.2124883615 0.2680905299 -0.1358924595 0.0000000000 0.2992577807 1.0000000000 0.0000000000\n"
3887
" 0.0365517013 -0.0006990076 1.1057124282 1.0000000000 0.0115831023 0.0000000000 1.0000000000\n"
3888
" 3 2 2 1 1\n"
3889
" 0.0741000000 1.0000000000\n"
3890
"#"
,
"\n"
3891
"# Titanium\n"
3892
"# \n"
3893
"# Z(nuc) = 22\n"
3894
"# Z(eff) = 12\n"
3895
"# E(ref) = -57.936907 a.u.\n"
3896
"# \n"
3897
"Ti DZV-GTH-BLYP\n"
3898
" 1\n"
3899
" 3 0 2 6 3 2 2\n"
3900
" 7.7577063940 -0.0020221836 0.0007040530 0.0000000000 -0.1128549787 0.0000000000 0.0514577128 -0.0296043049\n"
3901
" 3.9130950485 -0.4886848871 0.1358104132 0.0000000000 0.1055473912 0.0000000000 0.1904588963 -0.1242820460\n"
3902
" 1.5201082969 0.6401079822 -0.2125240090 0.0000000000 0.5200032209 0.0000000000 0.3308521630 -0.2103629080\n"
3903
" 0.5931432380 0.6699336988 -0.4587761894 0.0000000000 0.4712945273 0.0000000000 0.3789723974 -0.2097314556\n"
3904
" 0.2016337402 0.0458870927 0.2236504805 0.0000000000 0.0769848218 1.0000000000 0.3321693836 0.2301712912\n"
3905
" 0.0555239732 -0.0006070586 0.9681970919 1.0000000000 -0.0038977980 0.0000000000 0.1083505565 0.8189372496\n"
3906
"#"
,
"\n"
3907
"# Barium\n"
3908
"# \n"
3909
"# Z(nuc) = 56\n"
3910
"# Z(eff) = 10\n"
3911
"# E(ref) = -25.242058 a.u.\n"
3912
"# \n"
3913
"Ba SZV-GTH-BLYP\n"
3914
" 1\n"
3915
" 5 0 1 3 2 1\n"
3916
" 1.4209812500 -0.5031736249 -0.2251634082 -0.1405229393\n"
3917
" 0.3546440900 1.2590856152 0.8249457612 1.0335378927\n"
3918
" 0.0425115800 0.0618835363 -1.1709205133 0.1096101386\n"
3919
"#"
,
"\n"
3920
"# Hydrogen\n"
3921
"# \n"
3922
"# Z(nuc) = 1\n"
3923
"# Z(eff) = 1\n"
3924
"# E(ref) = -0.387060 a.u. (DZV)\n"
3925
"# \n"
3926
"H DZV-GTH-PBE\n"
3927
" 1\n"
3928
" 1 0 0 4 2\n"
3929
" 8.4486934208 -0.0290463773 0.0000000000\n"
3930
" 1.8581649215 -0.1327955318 0.0000000000\n"
3931
" 0.5076108225 -0.4061407363 0.0000000000\n"
3932
" 0.1673904511 -0.5490803703 1.0000000000\n"
3933
"#"
,
"\n"
3934
"H DZVP-GTH-PBE\n"
3935
" 2\n"
3936
" 1 0 0 4 2\n"
3937
" 8.4486934208 -0.0290463773 0.0000000000\n"
3938
" 1.8581649215 -0.1327955318 0.0000000000\n"
3939
" 0.5076108225 -0.4061407363 0.0000000000\n"
3940
" 0.1673904511 -0.5490803703 1.0000000000\n"
3941
" 2 1 1 1 1\n"
3942
" 0.7000000000 1.0000000000\n"
3943
"#"
,
"\n"
3944
"# Carbon\n"
3945
"# \n"
3946
"# Z(nuc) = 6\n"
3947
"# Z(eff) = 4\n"
3948
"# E(ref) = -5.357012 a.u. (DZV)\n"
3949
"# \n"
3950
"C DZVP-GTH-PBE\n"
3951
" 2\n"
3952
" 2 0 1 4 2 2\n"
3953
" 4.3657614966 0.1476030280 0.0000000000 -0.0864171061 0.0000000000\n"
3954
" 1.2749626469 -0.0210014779 0.0000000000 -0.2743211800 0.0000000000\n"
3955
" 0.4052884311 -0.7098993929 0.0000000000 -0.4772572587 0.0000000000\n"
3956
" 0.1172717248 -0.3801259461 1.0000000000 -0.4035098365 1.0000000000\n"
3957
" 3 2 2 1 1\n"
3958
" 0.6000000000 1.0000000000\n"
3959
"#"
,
"\n"
3960
"# Nitrogen\n"
3961
"# \n"
3962
"# Z(nuc) = 7\n"
3963
"# Z(eff) = 5\n"
3964
"# E(ref) = -9.642007 a.u. (DZV)\n"
3965
"# \n"
3966
"N DZVP-GTH-PBE\n"
3967
" 2\n"
3968
" 2 0 1 4 2 2\n"
3969
" 6.1646187898 0.1507499417 0.0000000000 -0.0938164220 0.0000000000\n"
3970
" 1.8037211883 -0.0339053520 0.0000000000 -0.2912161121 0.0000000000\n"
3971
" 0.5658506122 -0.7128963473 0.0000000000 -0.4795028541 0.0000000000\n"
3972
" 0.1603297607 -0.3703029459 1.0000000000 -0.3849298984 1.0000000000\n"
3973
" 3 2 2 1 1\n"
3974
" 0.7000000000 1.0000000000\n"
3975
"#"
,
"\n"
3976
"# Oxygen\n"
3977
"# \n"
3978
"# Z(nuc) = 8\n"
3979
"# Z(eff) = 6\n"
3980
"# E(ref) = -15.773873 a.u. (DZV)\n"
3981
"# \n"
3982
"O DZVP-GTH-PBE\n"
3983
" 2\n"
3984
" 2 0 1 4 2 2\n"
3985
" 8.2968917719 0.1521363234 0.0000000000 -0.0985730287 0.0000000000\n"
3986
" 2.4314066255 -0.0407682329 0.0000000000 -0.3018606942 0.0000000000\n"
3987
" 0.7547606612 -0.7133526943 0.0000000000 -0.4800913367 0.0000000000\n"
3988
" 0.2102342150 -0.3666620394 1.0000000000 -0.3745464613 1.0000000000\n"
3989
" 3 2 2 1 1\n"
3990
" 0.8000000000 1.0000000000\n"
3991
"#"
,
"\n"
3992
"# Magnesium\n"
3993
"# \n"
3994
"# Z(nuc) = 12\n"
3995
"# Z(eff) = 10\n"
3996
"# E(ref) = -63.225154 a.u. (DZV)\n"
3997
"# \n"
3998
"Mg DZVP-GTH-PBE-q10 DZVP-GTH-PBE\n"
3999
" 2\n"
4000
" 2 0 1 6 3 3\n"
4001
" 28.2523693585 -0.0714106769 0.0169520109 0.0000000000 0.0508396337 0.0000000000 0.0000000000\n"
4002
" 11.3902578811 -0.1643154146 0.0358612451 0.0000000000 0.1704940251 0.0000000000 0.0000000000\n"
4003
" 4.2988917455 0.2636167334 -0.0572539076 0.0000000000 0.3626339588 0.0000000000 0.0000000000\n"
4004
" 1.5759918035 0.6448595194 -0.2521366266 0.0000000000 0.4306062033 0.0000000000 0.0000000000\n"
4005
" 0.5613579735 0.2752673720 -0.0973472023 0.0000000000 0.2152016385 1.0000000000 0.0000000000\n"
4006
" 0.0754606217 -0.0003305902 1.0641066589 1.0000000000 0.0081228668 0.0000000000 1.0000000000\n"
4007
" 3 2 2 1 1\n"
4008
" 0.1870000000 1.0000000000\n"
4009
"#"
,
"\n"
4010
"# Magnesium\n"
4011
"# \n"
4012
"# all radii fixed to 0.18\n"
4013
"# \n"
4014
"# Z(nuc) = 12\n"
4015
"# Z(eff) = 10\n"
4016
"# E(ref) = -62.588650 a.u. (DZV)\n"
4017
"# \n"
4018
"Mg DZV-GTH-PBE-q10-soft\n"
4019
" 2\n"
4020
" 2 0 1 6 3 3\n"
4021
" 18.8104523828 -0.1661468987 0.0354167535 0.0000000000 0.0566689026 0.0000000000 0.0000000000\n"
4022
" 8.2318014002 -0.0567549189 0.0064682696 0.0000000000 0.2254152529 0.0000000000 0.0000000000\n"
4023
" 3.1566348611 0.4035375328 -0.0939726004 0.0000000000 0.4018442569 0.0000000000 0.0000000000\n"
4024
" 1.2110282519 0.6033695127 -0.2761377801 0.0000000000 0.3834403179 0.0000000000 0.0000000000\n"
4025
" 0.4518289787 0.1550065597 -0.0102084295 1.0000000000 0.1456919835 1.0000000000 0.0000000000\n"
4026
" 0.0733999314 -0.0006466925 1.0489008353 0.0000000000 0.0034002162 0.0000000000 1.0000000000\n"
4027
" 3 2 2 1 1\n"
4028
" 0.1870000000 1.0000000000\n"
4029
"#"
,
"\n"
4030
"# Magnesium\n"
4031
"# \n"
4032
"# Z(nuc) = 12\n"
4033
"# Z(eff) = 2\n"
4034
"# E(ref) = -0.826790 a.u. (DZV)\n"
4035
"# \n"
4036
"Mg DZVP-GTH-PBE-q2\n"
4037
" 2\n"
4038
" 3 0 0 4 2\n"
4039
" 1.4682667137 0.0219081251 0.0000000000\n"
4040
" 0.6661420794 0.1894369669 0.0000000000\n"
4041
" 0.1116164481 -0.6758108328 0.0000000000\n"
4042
" 0.0398960535 -0.4565650195 1.0000000000\n"
4043
" 3 1 1 1 1\n"
4044
" 0.2000000000 1.0000000000\n"
4045
"#"
,
"\n"
4046
"# Silicon\n"
4047
"# \n"
4048
"# Z(nuc) = 14\n"
4049
"# Z(eff) = 4\n"
4050
"# E(ref) = -3.739451 a.u. (DZV)\n"
4051
"# \n"
4052
"Si DZVP-GTH-PBE\n"
4053
" 2\n"
4054
" 3 0 1 4 2 2\n"
4055
" 1.1815290892 0.3214648125 0.0000000000 0.0458533253 0.0000000000\n"
4056
" 0.4454622072 -0.2454343061 0.0000000000 -0.2633419994 0.0000000000\n"
4057
" 0.1674585747 -0.7952663455 0.0000000000 -0.5433222352 0.0000000000\n"
4058
" 0.0564288769 -0.1828967955 1.0000000000 -0.3560783416 1.0000000000\n"
4059
" 3 2 2 1 1\n"
4060
" 0.4500000000 1.0000000000\n"
4061
"#"
,
"\n"
4062
"# Phosphorus\n"
4063
"# \n"
4064
"# Z(nuc) = 15\n"
4065
"# Z(eff) = 5\n"
4066
"# E(ref) = -6.396285 a.u. (DZV)\n"
4067
"# \n"
4068
"P DZVP-GTH-PBE\n"
4069
" 2\n"
4070
" 3 0 1 4 2 2\n"
4071
" 1.4802317376 0.3584488109 0.0000000000 0.0813818902 0.0000000000\n"
4072
" 0.6986713896 -0.1974902111 0.0000000000 -0.2594593013 0.0000000000\n"
4073
" 0.2410963537 -0.8300256683 0.0000000000 -0.5714822479 0.0000000000\n"
4074
" 0.0788943128 -0.2268703009 1.0000000000 -0.3611947554 1.0000000000\n"
4075
" 3 2 2 1 1\n"
4076
" 0.5500000000 1.0000000000\n"
4077
"#"
,
"\n"
4078
"# Sulfur\n"
4079
"# \n"
4080
"# Z(nuc) = 16\n"
4081
"# Z(eff) = 6\n"
4082
"# E(ref) = -10.064918 a.u. (DZV)\n"
4083
"# \n"
4084
"S DZVP-GTH-PBE\n"
4085
" 2\n"
4086
" 3 0 1 4 2 2\n"
4087
" 1.8210130043 0.3787811739 0.0000000000 0.1262123760 0.0000000000\n"
4088
" 1.0326142421 -0.1527118831 0.0000000000 -0.2717532297 0.0000000000\n"
4089
" 0.3304499316 -0.8445546077 0.0000000000 -0.5856508153 0.0000000000\n"
4090
" 0.1058215004 -0.2742356178 1.0000000000 -0.3747165087 1.0000000000\n"
4091
" 3 2 2 1 1\n"
4092
" 0.6500000000 1.0000000000\n"
4093
"#"
,
"\n"
4094
"# Calcium\n"
4095
"# \n"
4096
"# Z(nuc) = 20\n"
4097
"# Z(eff) = 10\n"
4098
"# E(ref) = -36.615304 a.u. (DZV)\n"
4099
"# \n"
4100
"Ca DZVP-GTH-PBE-q10 DZVP-GTH-PBE\n"
4101
" 2\n"
4102
" 3 0 1 4 3 2\n"
4103
" 2.8342212933 0.6441471192 0.2090958309 0.0000000000 0.1692254340 0.0000000000\n"
4104
" 1.4833415585 -0.6848623428 -0.2618151665 0.0000000000 -0.5926970057 0.0000000000\n"
4105
" 0.4519073282 -0.8089853788 -0.4137067900 0.0000000000 -0.6168657871 0.0000000000\n"
4106
" 0.0502772140 -0.0131335018 1.1126219713 1.0000000000 -0.0361141736 1.0000000000\n"
4107
" 3 2 2 1 1\n"
4108
" 0.1088000000 1.0000000000\n"
4109
"#"
,
"\n"
4110
"Au TZ-GTH\n"
4111
" 1\n"
4112
" 1 0 2 6 3 3 3\n"
4113
" 3.333 -0.2996385052 -0.0253458759 -0.0505901975 0.047560000000 0.0233626853 -0.0684498204 -0.0411742318 -0.0069631085 -0.0874460677\n"
4114
" 1.582 -0.0735011750 0.0529347225 0.3174596863 -0.10200000000 -0.0112096790 0.3475804049 1.1908036284 0.7214138304 1.5934218487\n"
4115
" .7514 3.4198421760 0.0063068212 -1.0018695196 0.002000000 -0.1543550102 -0.9013800582 1.4081117116 1.000000000 1.2910850825\n"
4116
" .3568 1.000000000 -0.3216103136 1.00000000000 -0.3480000000 -0.1918211838 1.0 1.000000000 0.7172330126 1.000000000\n"
4117
" .1694 -7.5936501839 1.000000000 -0.4219772167 0.9589000000 1.000000000 -0.4056275576 0.6305837811 -0.1109815597 3.2469320583\n"
4118
" .0804 -1.4837051517 0.1624309950 1.6448580273 1.0000000000 -0.1069487306 0.4438513365 0.0688923738 -1.0201823698 -2.0909150178\n"
4119
"#"
,
"\n"
4120
"H TZVDD3DF3PD-GTH-BLYP\n"
4121
" 6\n"
4122
" 1 0 0 4 3\n"
4123
" 8.5926819670 -0.0253743372 0.0000000000 0.0\n"
4124
" 1.8741624886 -0.1423057735 0.0000000000 0.0\n"
4125
" 0.5105244224 -0.2688793627 0.0000000000 1.0\n"
4126
" 0.1671584984 -0.6811381593 1.0000000000 0.0\n"
4127
" 2 1 1 1 1\n"
4128
" 3.0000 1.0\n"
4129
" 2 1 1 1 1\n"
4130
" 0.7500 1.0\n"
4131
" 2 1 1 1 1\n"
4132
" 0.1875 1.0\n"
4133
" 3 2 2 1 1\n"
4134
" 1.0000 1.0\n"
4135
" 1 0 0 1 1\n"
4136
" 0.0360 1.0\n"
4137
"#"
,
"\n"
4138
"He TZVDD3DF3PD-GTH-BLYP\n"
4139
" 5\n"
4140
" 1 0 0 4 3\n"
4141
" 11.1193917922 -0.0770450237 0.0000000000 0.0\n"
4142
" 2.7858130727 -0.2506337219 0.0000000000 0.0\n"
4143
" 0.7622149528 -0.4810430873 0.0000000000 1.0\n"
4144
" 0.2069465438 -0.3647148361 1.0000000000 0.0\n"
4145
" 2 1 1 1 1\n"
4146
" 3.0000 1.0\n"
4147
" 2 1 1 1 1\n"
4148
" 0.7500 1.0\n"
4149
" 2 1 1 1 1\n"
4150
" 0.1875 1.0\n"
4151
" 3 2 2 1 1\n"
4152
" 2.0000 1.0\n"
4153
"#"
,
"\n"
4154
"Li TZVDD3DF3PD-GTH-BLYP\n"
4155
" 6\n"
4156
" 2 0 1 6 5 3\n"
4157
" 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0 0.0 0.0 0.0 0.0\n"
4158
" 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0 0.0 0.0 0.0 0.0\n"
4159
" 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0 0.0 0.0 0.0 0.0\n"
4160
" 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 0.0 1.0 0.0 0.0 1.0\n"
4161
" 0.0767907273 0.0115877019 0.5683374551 0.0000000000 1.0 0.0 0.0 1.0 0.0\n"
4162
" 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0 0.0 1.0 0.0 0.0\n"
4163
" 3 2 2 1 1\n"
4164
" 0.8000 1.0\n"
4165
" 3 2 2 1 1\n"
4166
" 0.2000 1.0\n"
4167
" 3 2 2 1 1\n"
4168
" 0.0500 1.0\n"
4169
" 4 3 3 1 1\n"
4170
" 0.1500 1.0\n"
4171
" 2 0 1 1 1 1\n"
4172
" 0.0074 1.0 1.0\n"
4173
"#"
,
"\n"
4174
"Be TZVDD3DF3PD-GTH-BLYP\n"
4175
" 6\n"
4176
" 1 0 1 6 5 3\n"
4177
" 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0 0.0 0.0 0.0 0.0\n"
4178
" 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0 0.0 0.0 0.0 0.0\n"
4179
" 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0 0.0 0.0 0.0 0.0\n"
4180
" 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 0.0 1.0 0.0 0.0 1.0\n"
4181
" 0.1816198908 0.0129440911 0.5661714027 0.0000000000 1.0 0.0 0.0 1.0 0.0\n"
4182
" 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0 0.0 1.0 0.0 0.0\n"
4183
" 3 2 2 1 1\n"
4184
" 1.02000 1.0\n"
4185
" 3 2 2 1 1\n"
4186
" 0.25500 1.0\n"
4187
" 3 2 2 1 1\n"
4188
" 0.06375 1.0\n"
4189
" 4 3 3 1 1\n"
4190
" 0.26000 1.0\n"
4191
" 2 0 1 1 1 1\n"
4192
" 0.0207 1.0 1.0\n"
4193
"#"
,
"\n"
4194
"B TZVDD3DF3PD-GTH-BLYP\n"
4195
" 6\n"
4196
" 2 0 1 4 3 3\n"
4197
" 2.8461657736 0.1478743320 0.0000000000 0.0 -0.0780482479 0.0000000000 0.0\n"
4198
" 0.8351785230 -0.0200254137 0.0000000000 0.0 -0.2557970914 0.0000000000 0.0\n"
4199
" 0.2702560177 -0.6820892853 0.0000000000 1.0 -0.4542195946 0.0000000000 1.0\n"
4200
" 0.0805636848 -0.4080927351 1.0000000000 0.0 -0.4455266641 1.0000000000 0.0\n"
4201
" 3 2 2 1 1\n"
4202
" 1.60400 1.0\n"
4203
" 3 2 2 1 1\n"
4204
" 0.40100 1.0\n"
4205
" 3 2 2 1 1\n"
4206
" 0.10025 1.0\n"
4207
" 4 3 3 1 1\n"
4208
" 0.50000 1.0\n"
4209
" 2 0 1 1 1 1\n"
4210
" 0.03150 1.0 1.0\n"
4211
"#"
,
"\n"
4212
"C TZVDD3DF3PD-GTH-BLYP\n"
4213
" 6\n"
4214
" 2 0 1 4 3 3\n"
4215
" 4.3451975957 0.1511172750 0.0000000000 0.0 -0.0883417890 0.0000000000 0.0\n"
4216
" 1.2765552224 -0.0330272512 0.0000000000 0.0 -0.2797032766 0.0000000000 0.0\n"
4217
" 0.4047139801 -0.6994401873 0.0000000000 1.0 -0.4686400677 0.0000000000 1.0\n"
4218
" 0.1166096360 -0.3842706677 1.0000000000 0.0 -0.4085514115 1.0000000000 0.0\n"
4219
" 3 2 2 1 1\n"
4220
" 2.50400 1.0\n"
4221
" 3 2 2 1 1\n"
4222
" 0.62600 1.0\n"
4223
" 3 2 2 1 1\n"
4224
" 0.15650 1.0\n"
4225
" 4 3 3 1 1\n"
4226
" 0.80000 1.0\n"
4227
" 2 0 1 1 1 1\n"
4228
" 0.04380 1.0 1.0\n"
4229
"#"
,
"\n"
4230
"N TZVDD3DF3PD-GTH-BLYP\n"
4231
" 6\n"
4232
" 2 0 1 4 3 3\n"
4233
" 6.1514293421 0.1529382304 0.0000000000 0.0 -0.0952593918 0.0000000000 0.0\n"
4234
" 1.8080207176 -0.0415737876 0.0000000000 0.0 -0.2946953365 0.0000000000 0.0\n"
4235
" 0.5656159036 -0.7060780663 0.0000000000 1.0 -0.4740427661 0.0000000000 1.0\n"
4236
" 0.1593207770 -0.3734107042 1.0000000000 0.0 -0.3884930037 1.0000000000 0.0\n"
4237
" 3 2 2 1 1\n"
4238
" 3.65200 1.0\n"
4239
" 3 2 2 1 1\n"
4240
" 0.91300 1.0\n"
4241
" 3 2 2 1 1\n"
4242
" 0.22825 1.0\n"
4243
" 4 3 3 1 1\n"
4244
" 1.00000 1.0\n"
4245
" 2 0 1 1 1 1\n"
4246
" 0.06390 1.0 1.0\n"
4247
"#"
,
"\n"
4248
"O TZVDD3DF3PD-GTH-BLYP\n"
4249
" 6\n"
4250
" 2 0 1 4 3 3\n"
4251
" 8.2783332000 0.1537128043 0.0000000000 0.0 -0.1000437084 0.0000000000 0.0\n"
4252
" 2.4319182697 -0.0468575728 0.0000000000 0.0 -0.3046718654 0.0000000000 0.0\n"
4253
" 0.7530401707 -0.7092306221 0.0000000000 1.0 -0.4764866041 0.0000000000 1.0\n"
4254
" 0.2084649705 -0.3678036990 1.0000000000 0.0 -0.3764915728 1.0000000000 0.0\n"
4255
" 3 2 2 1 1\n"
4256
" 5.16000 1.0\n"
4257
" 3 2 2 1 1\n"
4258
" 1.29200 1.0\n"
4259
" 3 2 2 1 1\n"
4260
" 0.33250 1.0\n"
4261
" 4 3 3 1 1\n"
4262
" 1.40000 1.0\n"
4263
" 2 0 1 1 1 1\n"
4264
" 0.08450 1.0 1.0\n"
4265
"#"
,
"\n"
4266
"F TZVDD3DF3PD-GTH-BLYP\n"
4267
" 6\n"
4268
" 2 0 1 4 3 3\n"
4269
" 10.7284760684 0.1539953252 0.0000000000 0.0 -0.1034591141 0.0000000000 0.0\n"
4270
" 3.1496622427 -0.0503062083 0.0000000000 0.0 -0.3116781877 0.0000000000 0.0\n"
4271
" 0.9671794608 -0.7107682323 0.0000000000 1.0 -0.4776960745 0.0000000000 1.0\n"
4272
" 0.2640315133 -0.3648266470 1.0000000000 0.0 -0.3688578623 1.0000000000 0.0\n"
4273
" 3 2 2 1 1\n"
4274
" 7.00000 1.0\n"
4275
" 3 2 2 1 1\n"
4276
" 1.75000 1.0\n"
4277
" 3 2 2 1 1\n"
4278
" 0.43750 1.0\n"
4279
" 4 3 3 1 1\n"
4280
" 1.85000 1.0\n"
4281
" 2 0 1 1 1 1\n"
4282
" 0.10760 1.0 1.0\n"
4283
"#"
,
"\n"
4284
"Ne TZVDD3DF3PD-GTH-BLYP\n"
4285
" 6\n"
4286
" 2 0 1 4 3 3\n"
4287
" 13.5711021582 0.1528118547 0.0000000000 0.0 -0.1055093745 0.0000000000 0.0\n"
4288
" 3.9754062896 -0.0499228626 0.0000000000 0.0 -0.3161557844 0.0000000000 0.0\n"
4289
" 1.2121681091 -0.7116163527 0.0000000000 1.0 -0.4784388183 0.0000000000 1.0\n"
4290
" 0.3268420958 -0.3647465749 1.0000000000 0.0 -0.3648062165 1.0000000000 0.0\n"
4291
" 3 2 2 1 1\n"
4292
" 9.21600 1.0\n"
4293
" 3 2 2 1 1\n"
4294
" 2.30400 1.0\n"
4295
" 3 2 2 1 1\n"
4296
" 0.57600 1.0\n"
4297
" 4 3 3 1 1\n"
4298
" 2.50000 1.0\n"
4299
" 2 0 1 1 1 1\n"
4300
" 0.13000 1.0 1.0\n"
4301
"#"
,
"\n"
4302
"Na TZVDD3DF3PD-GTH-BLYP\n"
4303
" 6\n"
4304
" 2 0 1 6 5 5\n"
4305
" 24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0 0.0 0.0412394777 0.0000000000 0.0000000000 0.0 0.0\n"
4306
" 9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.0 0.0 0.1340487332 0.0000000000 0.0000000000 0.0 0.0\n"
4307
" 3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.0 0.0 0.3537211057 0.0000000000 0.0000000000 0.0 1.0\n"
4308
" 1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.0 1.0 0.4486246648 0.0000000000 0.0000000000 1.0 0.0\n"
4309
" 0.4165172455 0.2885738064 -0.0972810085 0.0000000000 1.0 0.0 0.2617452725 1.0000000000 0.0000000000 0.0 0.0\n"
4310
" 0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0 0.0 0.0111532456 0.0000000000 1.0000000000 0.0 0.0\n"
4311
" 3 2 2 1 1\n"
4312
" 0.70000 1.0\n"
4313
" 3 2 2 1 1\n"
4314
" 0.17500 1.0\n"
4315
" 3 2 2 1 1\n"
4316
" 0.04375 1.0\n"
4317
" 4 3 3 1 1\n"
4318
" 0.15000 1.0\n"
4319
" 2 0 1 1 1 1\n"
4320
" 0.00760 1.0 1.0\n"
4321
"#"
,
"\n"
4322
"Mg TZVDD3DF3PD-GTH-BLYP\n"
4323
" 6\n"
4324
" 2 0 1 6 5 5\n"
4325
" 26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0 0.0 0.0574690984 0.0000000000 0.0000000000 0.0 0.0\n"
4326
" 10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.0 0.0 0.1834886260 0.0000000000 0.0000000000 0.0 0.0\n"
4327
" 4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.0 0.0 0.3728084155 0.0000000000 0.0000000000 1.0 0.0\n"
4328
" 1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.0 1.0 0.4211046995 0.0000000000 0.0000000000 0.0 1.0\n"
4329
" 0.5301398986 0.2463411075 -0.0573174800 0.0000000000 1.0 0.0 0.1968486915 1.0000000000 0.0000000000 0.0 0.0\n"
4330
" 0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0 0.0 0.0067129918 0.0000000000 1.0000000000 0.0 0.0\n"
4331
" 3 2 2 1 1\n"
4332
" 0.70000 1.0\n"
4333
" 3 2 2 1 1\n"
4334
" 0.17500 1.0\n"
4335
" 3 2 2 1 1\n"
4336
" 0.04375 1.0\n"
4337
" 4 3 3 1 1\n"
4338
" 0.20000 1.0\n"
4339
" 2 0 1 1 1 1\n"
4340
" 0.01460 1.0 1.0\n"
4341
"#"
,
"\n"
4342
"Al TZVDD3DF3PD-GTH-BLYP\n"
4343
" 6\n"
4344
" 3 0 1 4 3 3\n"
4345
" 0.9040202750 0.2819459889 0.0000000000 0.0 0.0202901873 0.0000000000 0.0\n"
4346
" 0.2716888904 -0.3565936829 0.0000000000 0.0 -0.2865844984 0.0000000000 0.0\n"
4347
" 0.1038208154 -0.7126726101 0.0000000000 1.0 -0.4993035494 0.0000000000 1.0\n"
4348
" 0.0361219503 -0.1315446458 1.0000000000 0.0 -0.3664719249 1.0000000000 0.0\n"
4349
" 3 2 2 1 1\n"
4350
" 1.30000 1.0\n"
4351
" 3 2 2 1 1\n"
4352
" 0.32500 1.0\n"
4353
" 3 2 2 1 1\n"
4354
" 0.08125 1.0\n"
4355
" 4 3 3 1 1\n"
4356
" 0.25000 1.0\n"
4357
" 2 0 1 1 1 1\n"
4358
" 0.03180 1.0 1.0\n"
4359
"#"
,
"\n"
4360
"Si TZVDD3DF3PD-GTH-BLYP\n"
4361
" 6\n"
4362
" 3 0 1 4 3 3\n"
4363
" 1.1607523260 0.3347731757 0.0000000000 0.0 0.0434283150 0.0000000000 0.0\n"
4364
" 0.4367408478 -0.3093572718 0.0000000000 0.0 -0.2863246710 0.0000000000 0.0\n"
4365
" 0.1596639467 -0.7662114250 0.0000000000 1.0 -0.5309372647 0.0000000000 1.0\n"
4366
" 0.0542076476 -0.1654691868 1.0000000000 0.0 -0.3502990755 1.0000000000 0.0\n"
4367
" 3 2 2 1 1\n"
4368
" 1.80000 1.0\n"
4369
" 3 2 2 1 1\n"
4370
" 0.45000 1.0\n"
4371
" 3 2 2 1 1\n"
4372
" 0.11250 1.0\n"
4373
" 4 3 3 1 1\n"
4374
" 0.32000 1.0\n"
4375
" 2 0 1 1 1 1\n"
4376
" 0.03310 1.0 1.0\n"
4377
"#"
,
"\n"
4378
"P TZVDD3DF3PD-GTH-BLYP\n"
4379
" 6\n"
4380
" 3 0 1 4 3 3\n"
4381
" 1.4438479448 0.3786128496 0.0000000000 0.0 0.0768556482 0.0000000000 0.0\n"
4382
" 0.6655205239 -0.2651542911 0.0000000000 0.0 -0.2851732159 0.0000000000 0.0\n"
4383
" 0.2306279229 -0.8037940077 0.0000000000 1.0 -0.5540528446 0.0000000000 1.0\n"
4384
" 0.0761045314 -0.2088239606 1.0000000000 0.0 -0.3549348725 1.0000000000 0.0\n"
4385
" 3 2 2 1 1\n"
4386
" 2.20000 1.0\n"
4387
" 3 2 2 1 1\n"
4388
" 0.55000 1.0\n"
4389
" 3 2 2 1 1\n"
4390
" 0.13750 1.0\n"
4391
" 4 3 3 1 1\n"
4392
" 0.45000 1.0\n"
4393
" 2 0 1 1 1 1\n"
4394
" 0.03480 1.0 1.0\n"
4395
"#"
,
"\n"
4396
"S TZVDD3DF3PD-GTH-BLYP\n"
4397
" 6\n"
4398
" 3 0 1 4 3 3\n"
4399
" 1.7644177483 0.4114656852 0.0000000000 0.0 0.1207217819 0.0000000000 0.0\n"
4400
" 0.9717752574 -0.2250656540 0.0000000000 0.0 -0.2949379210 0.0000000000 0.0\n"
4401
" 0.3174012156 -0.8265244883 0.0000000000 1.0 -0.5702721181 0.0000000000 1.0\n"
4402
" 0.1021260036 -0.2549919207 1.0000000000 0.0 -0.3673119254 1.0000000000 0.0\n"
4403
" 3 2 2 1 1\n"
4404
" 2.60000 1.0\n"
4405
" 3 2 2 1 1\n"
4406
" 0.65000 1.0\n"
4407
" 3 2 2 1 1\n"
4408
" 0.16250 1.0\n"
4409
" 4 3 3 1 1\n"
4410
" 0.55000 1.0\n"
4411
" 2 0 1 1 1 1\n"
4412
" 0.04050 1.0 1.0\n"
4413
"#"
,
"\n"
4414
"Cl TZVDD3DF3PD-GTH-BLYP\n"
4415
" 6\n"
4416
" 3 0 1 4 3 3\n"
4417
" 2.1331287798 0.4248059842 0.0000000000 0.0 0.1653685236 0.0000000000 0.0\n"
4418
" 1.3235903746 -0.1892927953 0.0000000000 0.0 -0.3177398987 0.0000000000 0.0\n"
4419
" 0.4137876064 -0.8368579090 0.0000000000 1.0 -0.5798040681 0.0000000000 1.0\n"
4420
" 0.1308257425 -0.2914138536 1.0000000000 0.0 -0.3759941633 1.0000000000 0.0\n"
4421
" 3 2 2 1 1\n"
4422
" 3.00000 1.0\n"
4423
" 3 2 2 1 1\n"
4424
" 0.75000 1.0\n"
4425
" 3 2 2 1 1\n"
4426
" 0.18750 1.0\n"
4427
" 4 3 3 1 1\n"
4428
" 0.70000 1.0\n"
4429
" 2 0 1 1 1 1\n"
4430
" 0.04830 1.0 1.0\n"
4431
"#"
,
"\n"
4432
"Ar TZVDD3DF3PD-GTH-BLYP\n"
4433
" 6\n"
4434
" 3 0 1 4 3 3\n"
4435
" 2.5545614018 0.4141718172 0.0000000000 0.0 0.1900119384 0.0000000000 0.0\n"
4436
" 1.6618834559 -0.1513194180 0.0000000000 0.0 -0.3348991938 0.0000000000 0.0\n"
4437
" 0.5128881676 -0.8416116448 0.0000000000 1.0 -0.5845220689 0.0000000000 1.0\n"
4438
" 0.1605817921 -0.3128170499 1.0000000000 0.0 -0.3771344877 1.0000000000 0.0\n"
4439
" 3 2 2 1 1\n"
4440
" 3.40000 1.0\n"
4441
" 3 2 2 1 1\n"
4442
" 0.85000 1.0\n"
4443
" 3 2 2 1 1\n"
4444
" 0.21250 1.0\n"
4445
" 4 3 3 1 1\n"
4446
" 0.85000 1.0\n"
4447
" 2 0 1 1 1 1\n"
4448
" 0.06000 1.0 1.0\n"
4449
"#"
};
cp2k_basis
char * cp2k_basis[250]
Definition
cp2k_basis.c:542
basis_keys
char * basis_keys[250]
Definition
cp2k_basis.c:291
basis_elem
char * basis_elem[250]
Definition
cp2k_basis.c:40
global.h
Global variable declarations Global convenience function declarations Global data structure defin...
calc
cp2k
cp2k_basis.c
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