source: ThirdParty/mpqc_open/lib/basis/aug-cc-pvtz.kv@ 23612c

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_levmar Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 23612c was 860145, checked in by Frederik Heber <heber@…>, 8 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 55.0 KB
RevLine 
[0b990d]1%BASIS "aug-cc-pVTZ" CARTESIAN
2basis:(
3%Elements References
4%-------- ----------
5% H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
6% He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
7%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
8%Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
9%Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
10%Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
11%Elements References
12%-------- ---------
13% H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
14% He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
15% B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
16% 6769 (1992).
17%Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
18%
19%
20% BASIS SET: (5s,2p,1d) -> [3s,2p,1d]
21% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
22 hydrogen: "aug-cc-pVTZ": [
23 (type: [am = s]
24 {exp coef:0} = {
25 33.870000000 0.60680000000E-02
26 5.0950000000 0.45308000000E-01
27 1.1590000000 0.20282200000
28 })
29 (type: [am = s]
30 {exp coef:0} = {
31 0.32580000000 1.0000000000
32 })
33 (type: [am = s]
34 {exp coef:0} = {
35 0.10270000000 1.0000000000
36 })
37 (type: [am = s]
38 {exp coef:0} = {
39 0.25260000000E-01 1.0000000000
40 })
41 (type: [am = p]
42 {exp coef:0} = {
43 1.4070000000 1.0000000000
44 })
45 (type: [am = p]
46 {exp coef:0} = {
47 0.38800000000 1.0000000000
48 })
49 (type: [am = p]
50 {exp coef:0} = {
51 0.10200000000 1.0000000000
52 })
53 (type: [(am = d puream = 1)]
54 {exp coef:0} = {
55 1.0570000000 1.0000000000
56 })
57 (type: [(am = d puream = 1)]
58 {exp coef:0} = {
59 0.24700000000 1.0000000000
60 })
61 ]
62%
63% BASIS SET: (6s,2p,1d) -> [3s,2p,1d]
64% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
65 helium: "aug-cc-pVTZ": [
66 (type: [am = s]
67 {exp coef:0} = {
68 234.00000000 0.25870000000E-02
69 35.160000000 0.19533000000E-01
70 7.9890000000 0.90998000000E-01
71 2.2120000000 0.27205000000
72 })
73 (type: [am = s]
74 {exp coef:0} = {
75 0.66690000000 1.0000000000
76 })
77 (type: [am = s]
78 {exp coef:0} = {
79 0.20890000000 1.0000000000
80 })
81 (type: [am = s]
82 {exp coef:0} = {
83 0.51380000000E-01 1.0000000000
84 })
85 (type: [am = p]
86 {exp coef:0} = {
87 3.0440000000 1.0000000000
88 })
89 (type: [am = p]
90 {exp coef:0} = {
91 0.75800000000 1.0000000000
92 })
93 (type: [am = p]
94 {exp coef:0} = {
95 0.19930000000 1.0000000000
96 })
97 (type: [(am = d puream = 1)]
98 {exp coef:0} = {
99 1.9650000000 1.0000000000
100 })
101 (type: [(am = d puream = 1)]
102 {exp coef:0} = {
103 0.45920000000 1.0000000000
104 })
105 ]
106%
107% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
108% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
109 boron: "aug-cc-pVTZ": [
110 (type: [am = s am = s]
111 {exp coef:0 coef:1} = {
112 5473.0000000 0.55500000000E-03 -0.11200000000E-03
113 820.90000000 0.42910000000E-02 -0.86800000000E-03
114 186.80000000 0.21949000000E-01 -0.44840000000E-02
115 52.830000000 0.84441000000E-01 -0.17683000000E-01
116 17.080000000 0.23855700000 -0.53639000000E-01
117 5.9990000000 0.43507200000 -0.11900500000
118 2.2080000000 0.34195500000 -0.16582400000
119 0.24150000000 -0.95450000000E-02 0.59598100000
120 })
121 (type: [am = s]
122 {exp coef:0} = {
123 0.58790000000 1.0000000000
124 })
125 (type: [am = s]
126 {exp coef:0} = {
127 0.86100000000E-01 1.0000000000
128 })
129 (type: [am = s]
130 {exp coef:0} = {
131 0.29140000000E-01 1.0000000000
132 })
133 (type: [am = p]
134 {exp coef:0} = {
135 12.050000000 0.13118000000E-01
136 2.6130000000 0.79896000000E-01
137 0.74750000000 0.27727500000
138 })
139 (type: [am = p]
140 {exp coef:0} = {
141 0.23850000000 1.0000000000
142 })
143 (type: [am = p]
144 {exp coef:0} = {
145 0.76980000000E-01 1.0000000000
146 })
147 (type: [am = p]
148 {exp coef:0} = {
149 0.20960000000E-01 1.0000000000
150 })
151 (type: [(am = d puream = 1)]
152 {exp coef:0} = {
153 0.66100000000 1.0000000000
154 })
155 (type: [(am = d puream = 1)]
156 {exp coef:0} = {
157 0.19900000000 1.0000000000
158 })
159 (type: [(am = d puream = 1)]
160 {exp coef:0} = {
161 0.60400000000E-01 1.0000000000
162 })
163 (type: [(am = f puream = 1)]
164 {exp coef:0} = {
165 0.49000000000 1.0000000000
166 })
167 (type: [(am = f puream = 1)]
168 {exp coef:0} = {
169 0.16300000000 1.0000000000
170 })
171 ]
172%
173% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
174% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
175 carbon: "aug-cc-pVTZ": [
176 (type: [am = s am = s]
177 {exp coef:0 coef:1} = {
178 8236.0000000 0.53100000000E-03 -0.11300000000E-03
179 1235.0000000 0.41080000000E-02 -0.87800000000E-03
180 280.80000000 0.21087000000E-01 -0.45400000000E-02
181 79.270000000 0.81853000000E-01 -0.18133000000E-01
182 25.590000000 0.23481700000 -0.55760000000E-01
183 8.9970000000 0.43440100000 -0.12689500000
184 3.3190000000 0.34612900000 -0.17035200000
185 0.36430000000 -0.89830000000E-02 0.59868400000
186 })
187 (type: [am = s]
188 {exp coef:0} = {
189 0.90590000000 1.0000000000
190 })
191 (type: [am = s]
192 {exp coef:0} = {
193 0.12850000000 1.0000000000
194 })
195 (type: [am = s]
196 {exp coef:0} = {
197 0.44020000000E-01 1.0000000000
198 })
199 (type: [am = p]
200 {exp coef:0} = {
201 18.710000000 0.14031000000E-01
202 4.1330000000 0.86866000000E-01
203 1.2000000000 0.29021600000
204 })
205 (type: [am = p]
206 {exp coef:0} = {
207 0.38270000000 1.0000000000
208 })
209 (type: [am = p]
210 {exp coef:0} = {
211 0.12090000000 1.0000000000
212 })
213 (type: [am = p]
214 {exp coef:0} = {
215 0.35690000000E-01 1.0000000000
216 })
217 (type: [(am = d puream = 1)]
218 {exp coef:0} = {
219 1.0970000000 1.0000000000
220 })
221 (type: [(am = d puream = 1)]
222 {exp coef:0} = {
223 0.31800000000 1.0000000000
224 })
225 (type: [(am = d puream = 1)]
226 {exp coef:0} = {
227 0.10000000000 1.0000000000
228 })
229 (type: [(am = f puream = 1)]
230 {exp coef:0} = {
231 0.76100000000 1.0000000000
232 })
233 (type: [(am = f puream = 1)]
234 {exp coef:0} = {
235 0.26800000000 1.0000000000
236 })
237 ]
238%
239% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
240% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
241 nitrogen: "aug-cc-pVTZ": [
242 (type: [am = s am = s]
243 {exp coef:0 coef:1} = {
244 11420.000000 0.52300000000E-03 -0.11500000000E-03
245 1712.0000000 0.40450000000E-02 -0.89500000000E-03
246 389.30000000 0.20775000000E-01 -0.46240000000E-02
247 110.00000000 0.80727000000E-01 -0.18528000000E-01
248 35.570000000 0.23307400000 -0.57339000000E-01
249 12.540000000 0.43350100000 -0.13207600000
250 4.6440000000 0.34747200000 -0.17251000000
251 0.51180000000 -0.85080000000E-02 0.59994400000
252 })
253 (type: [am = s]
254 {exp coef:0} = {
255 1.2930000000 1.0000000000
256 })
257 (type: [am = s]
258 {exp coef:0} = {
259 0.17870000000 1.0000000000
260 })
261 (type: [am = s]
262 {exp coef:0} = {
263 0.57600000000E-01 1.0000000000
264 })
265 (type: [am = p]
266 {exp coef:0} = {
267 26.630000000 0.14670000000E-01
268 5.9480000000 0.91764000000E-01
269 1.7420000000 0.29868300000
270 })
271 (type: [am = p]
272 {exp coef:0} = {
273 0.55500000000 1.0000000000
274 })
275 (type: [am = p]
276 {exp coef:0} = {
277 0.17250000000 1.0000000000
278 })
279 (type: [am = p]
280 {exp coef:0} = {
281 0.49100000000E-01 1.0000000000
282 })
283 (type: [(am = d puream = 1)]
284 {exp coef:0} = {
285 1.6540000000 1.0000000000
286 })
287 (type: [(am = d puream = 1)]
288 {exp coef:0} = {
289 0.46900000000 1.0000000000
290 })
291 (type: [(am = d puream = 1)]
292 {exp coef:0} = {
293 0.15100000000 1.0000000000
294 })
295 (type: [(am = f puream = 1)]
296 {exp coef:0} = {
297 1.0930000000 1.0000000000
298 })
299 (type: [(am = f puream = 1)]
300 {exp coef:0} = {
301 0.36400000000 1.0000000000
302 })
303 ]
304%
305% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
306% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
307 oxygen: "aug-cc-pVTZ": [
308 (type: [am = s am = s]
309 {exp coef:0 coef:1} = {
310 15330.000000 0.50800000000E-03 -0.11500000000E-03
311 2299.0000000 0.39290000000E-02 -0.89500000000E-03
312 522.40000000 0.20243000000E-01 -0.46360000000E-02
313 147.30000000 0.79181000000E-01 -0.18724000000E-01
314 47.550000000 0.23068700000 -0.58463000000E-01
315 16.760000000 0.43311800000 -0.13646300000
316 6.2070000000 0.35026000000 -0.17574000000
317 0.68820000000 -0.81540000000E-02 0.60341800000
318 })
319 (type: [am = s]
320 {exp coef:0} = {
321 1.7520000000 1.0000000000
322 })
323 (type: [am = s]
324 {exp coef:0} = {
325 0.23840000000 1.0000000000
326 })
327 (type: [am = s]
328 {exp coef:0} = {
329 0.73760000000E-01 1.0000000000
330 })
331 (type: [am = p]
332 {exp coef:0} = {
333 34.460000000 0.15928000000E-01
334 7.7490000000 0.99740000000E-01
335 2.2800000000 0.31049200000
336 })
337 (type: [am = p]
338 {exp coef:0} = {
339 0.71560000000 1.0000000000
340 })
341 (type: [am = p]
342 {exp coef:0} = {
343 0.21400000000 1.0000000000
344 })
345 (type: [am = p]
346 {exp coef:0} = {
347 0.59740000000E-01 1.0000000000
348 })
349 (type: [(am = d puream = 1)]
350 {exp coef:0} = {
351 2.3140000000 1.0000000000
352 })
353 (type: [(am = d puream = 1)]
354 {exp coef:0} = {
355 0.64500000000 1.0000000000
356 })
357 (type: [(am = d puream = 1)]
358 {exp coef:0} = {
359 0.21400000000 1.0000000000
360 })
361 (type: [(am = f puream = 1)]
362 {exp coef:0} = {
363 1.4280000000 1.0000000000
364 })
365 (type: [(am = f puream = 1)]
366 {exp coef:0} = {
367 0.50000000000 1.0000000000
368 })
369 ]
370%
371% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
372% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
373 fluorine: "aug-cc-pVTZ": [
374 (type: [am = s am = s]
375 {exp coef:0 coef:1} = {
376 19500.000000 0.50700000000E-03 -0.11700000000E-03
377 2923.0000000 0.39230000000E-02 -0.91200000000E-03
378 664.50000000 0.20200000000E-01 -0.47170000000E-02
379 187.50000000 0.79010000000E-01 -0.19086000000E-01
380 60.620000000 0.23043900000 -0.59655000000E-01
381 21.420000000 0.43287200000 -0.14001000000
382 7.9500000000 0.34996400000 -0.17678200000
383 0.88150000000 -0.78920000000E-02 0.60504300000
384 })
385 (type: [am = s]
386 {exp coef:0} = {
387 2.2570000000 1.0000000000
388 })
389 (type: [am = s]
390 {exp coef:0} = {
391 0.30410000000 1.0000000000
392 })
393 (type: [am = s]
394 {exp coef:0} = {
395 0.91580000000E-01 1.0000000000
396 })
397 (type: [am = p]
398 {exp coef:0} = {
399 43.880000000 0.16665000000E-01
400 9.9260000000 0.10447200000
401 2.9300000000 0.31726000000
402 })
403 (type: [am = p]
404 {exp coef:0} = {
405 0.91320000000 1.0000000000
406 })
407 (type: [am = p]
408 {exp coef:0} = {
409 0.26720000000 1.0000000000
410 })
411 (type: [am = p]
412 {exp coef:0} = {
413 0.73610000000E-01 1.0000000000
414 })
415 (type: [(am = d puream = 1)]
416 {exp coef:0} = {
417 3.1070000000 1.0000000000
418 })
419 (type: [(am = d puream = 1)]
420 {exp coef:0} = {
421 0.85500000000 1.0000000000
422 })
423 (type: [(am = d puream = 1)]
424 {exp coef:0} = {
425 0.29200000000 1.0000000000
426 })
427 (type: [(am = f puream = 1)]
428 {exp coef:0} = {
429 1.9170000000 1.0000000000
430 })
431 (type: [(am = f puream = 1)]
432 {exp coef:0} = {
433 0.72400000000 1.0000000000
434 })
435 ]
436%
437% BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f]
438% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
439 neon: "aug-cc-pVTZ": [
440 (type: [am = s am = s]
441 {exp coef:0 coef:1} = {
442 24350.000000 0.50200000000E-03 -0.11800000000E-03
443 3650.0000000 0.38810000000E-02 -0.91500000000E-03
444 829.60000000 0.19997000000E-01 -0.47370000000E-02
445 234.00000000 0.78418000000E-01 -0.19233000000E-01
446 75.610000000 0.22967600000 -0.60369000000E-01
447 26.730000000 0.43272200000 -0.14250800000
448 9.9270000000 0.35064200000 -0.17771000000
449 1.1020000000 -0.76450000000E-02 0.60583600000
450 })
451 (type: [am = s]
452 {exp coef:0} = {
453 2.8360000000 1.0000000000
454 })
455 (type: [am = s]
456 {exp coef:0} = {
457 0.37820000000 1.0000000000
458 })
459 (type: [am = s]
460 {exp coef:0} = {
461 0.11330000000 1.0000000000
462 })
463 (type: [am = p]
464 {exp coef:0} = {
465 54.700000000 0.17151000000E-01
466 12.430000000 0.10765600000
467 3.6790000000 0.32168100000
468 })
469 (type: [am = p]
470 {exp coef:0} = {
471 1.1430000000 1.0000000000
472 })
473 (type: [am = p]
474 {exp coef:0} = {
475 0.33000000000 1.0000000000
476 })
477 (type: [am = p]
478 {exp coef:0} = {
479 0.91750000000E-01 1.0000000000
480 })
481 (type: [(am = d puream = 1)]
482 {exp coef:0} = {
483 4.0140000000 1.0000000000
484 })
485 (type: [(am = d puream = 1)]
486 {exp coef:0} = {
487 1.0960000000 1.0000000000
488 })
489 (type: [(am = d puream = 1)]
490 {exp coef:0} = {
491 0.38600000000 1.0000000000
492 })
493 (type: [(am = f puream = 1)]
494 {exp coef:0} = {
495 2.5440000000 1.0000000000
496 })
497 (type: [(am = f puream = 1)]
498 {exp coef:0} = {
499 1.0840000000 1.0000000000
500 })
501 ]
502%
503% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
504% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
505 aluminum: "aug-cc-pVTZ": [
506 (type: [am = s am = s am = s]
507 {exp coef:0 coef:1 coef:2} = {
508 205500.00000 0.67883600000E-04 -0.17637700000E-04 0.40731500000E-05
509 30780.000000 0.52714900000E-03 -0.13719500000E-03 0.31656600000E-04
510 7006.0000000 0.27620300000E-02 -0.71891000000E-03 0.16611600000E-03
511 1985.0000000 0.11472800000E-01 -0.30114600000E-02 0.69499200000E-03
512 649.10000000 0.39818800000E-01 -0.10601400000E-01 0.24551100000E-02
513 235.00000000 0.11504000000 -0.32134500000E-01 0.74459800000E-02
514 91.620000000 0.26088700000 -0.80315600000E-01 0.18825300000E-01
515 37.670000000 0.39638600000 -0.15679400000 0.37277200000E-01
516 15.910000000 0.28459700000 -0.16837600000 0.41949600000E-01
517 5.8500000000 0.44458300000E-01 0.12687900000 -0.35437500000E-01
518 2.5420000000 -0.48983800000E-02 0.56149400000 -0.17513200000
519 1.0570000000 0.26125300000E-02 0.43661300000 -0.27620300000
520 0.14550000000 0.72206800000E-03 -0.11456300000E-01 0.65280900000
521 })
522 (type: [am = s]
523 {exp coef:0} = {
524 0.29310000000 1.0000000000
525 })
526 (type: [am = s]
527 {exp coef:0} = {
528 0.56500000000E-01 1.0000000000
529 })
530 (type: [am = s]
531 {exp coef:0} = {
532 0.22100000000E-01 1.0000000000
533 })
534 (type: [am = p am = p]
535 {exp coef:0 coef:1} = {
536 444.40000000 0.16278600000E-02 -0.28634100000E-03
537 105.10000000 0.13068700000E-01 -0.24230800000E-02
538 33.470000000 0.61234100000E-01 -0.10865800000E-01
539 12.330000000 0.18787000000 -0.36430700000E-01
540 4.8690000000 0.36045200000 -0.64107400000E-01
541 1.9610000000 0.40845400000 -0.97223900000E-01
542 0.18880000000 0.97651400000E-02 0.50344800000
543 })
544 (type: [am = p]
545 {exp coef:0} = {
546 0.78340000000 1.0000000000
547 })
548 (type: [am = p]
549 {exp coef:0} = {
550 0.55570000000E-01 1.0000000000
551 })
552 (type: [am = p]
553 {exp coef:0} = {
554 0.14600000000E-01 1.0000000000
555 })
556 (type: [(am = d puream = 1)]
557 {exp coef:0} = {
558 0.10900000000 1.0000000000
559 })
560 (type: [(am = d puream = 1)]
561 {exp coef:0} = {
562 0.33300000000 1.0000000000
563 })
564 (type: [(am = d puream = 1)]
565 {exp coef:0} = {
566 0.35600000000E-01 1.0000000000
567 })
568 (type: [(am = f puream = 1)]
569 {exp coef:0} = {
570 0.24400000000 1.0000000000
571 })
572 (type: [(am = f puream = 1)]
573 {exp coef:0} = {
574 0.85800000000E-01 1.0000000000
575 })
576 ]
577%
578% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
579% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
580 silicon: "aug-cc-pVTZ": [
581 (type: [am = s am = s am = s]
582 {exp coef:0 coef:1 coef:2} = {
583 254900.00000 0.62510100000E-04 -0.16637000000E-04 0.42625700000E-05
584 38190.000000 0.48555300000E-03 -0.12931000000E-03 0.33106200000E-04
585 8690.0000000 0.25451600000E-02 -0.67882800000E-03 0.17401500000E-03
586 2462.0000000 0.10586600000E-01 -0.28411700000E-02 0.72757400000E-03
587 804.80000000 0.36878700000E-01 -0.10055100000E-01 0.25833300000E-02
588 291.30000000 0.10747900000 -0.30577400000E-01 0.78635400000E-02
589 113.60000000 0.24793600000 -0.77725600000E-01 0.20215500000E-01
590 46.750000000 0.39092700000 -0.15423600000 0.40732000000E-01
591 19.820000000 0.30202600000 -0.18036800000 0.49935800000E-01
592 7.7080000000 0.55923600000E-01 0.79821800000E-01 -0.24939600000E-01
593 3.3400000000 -0.40240600000E-02 0.54744100000 -0.19035000000
594 1.4020000000 0.25803000000E-02 0.48011900000 -0.31835000000
595 0.20700000000 0.60793000000E-03 -0.10699600000E-01 0.68118000000
596 })
597 (type: [am = s]
598 {exp coef:0} = {
599 0.43870000000 1.0000000000
600 })
601 (type: [am = s]
602 {exp coef:0} = {
603 0.79440000000E-01 1.0000000000
604 })
605 (type: [am = s]
606 {exp coef:0} = {
607 0.33000000000E-01 1.0000000000
608 })
609 (type: [am = p am = p]
610 {exp coef:0 coef:1} = {
611 481.50000000 0.19204500000E-02 -0.40522000000E-03
612 113.90000000 0.15355200000E-01 -0.33589600000E-02
613 36.230000000 0.71399100000E-01 -0.15286000000E-01
614 13.340000000 0.21305200000 -0.48921800000E-01
615 5.2520000000 0.39035400000 -0.85500800000E-01
616 2.1200000000 0.39372100000 -0.11213700000
617 0.25280000000 0.39563000000E-02 0.55191900000
618 })
619 (type: [am = p]
620 {exp coef:0} = {
621 0.85610000000 1.0000000000
622 })
623 (type: [am = p]
624 {exp coef:0} = {
625 0.78890000000E-01 1.0000000000
626 })
627 (type: [am = p]
628 {exp coef:0} = {
629 0.23700000000E-01 1.0000000000
630 })
631 (type: [(am = d puream = 1)]
632 {exp coef:0} = {
633 0.15900000000 1.0000000000
634 })
635 (type: [(am = d puream = 1)]
636 {exp coef:0} = {
637 0.48100000000 1.0000000000
638 })
639 (type: [(am = d puream = 1)]
640 {exp coef:0} = {
641 0.55600000000E-01 1.0000000000
642 })
643 (type: [(am = f puream = 1)]
644 {exp coef:0} = {
645 0.33600000000 1.0000000000
646 })
647 (type: [(am = f puream = 1)]
648 {exp coef:0} = {
649 0.12500000000 1.0000000000
650 })
651 ]
652%
653% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
654% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
655 phosphorus: "aug-cc-pVTZ": [
656 (type: [am = s am = s am = s]
657 {exp coef:0 coef:1 coef:2} = {
658 312400.00000 0.57696000000E-04 -0.15670900000E-04 0.43063100000E-05
659 46800.000000 0.44829600000E-03 -0.12172400000E-03 0.33419400000E-04
660 10650.000000 0.23493900000E-02 -0.63967200000E-03 0.17588500000E-03
661 3018.0000000 0.97826500000E-02 -0.26742600000E-02 0.73434000000E-03
662 986.80000000 0.34146700000E-01 -0.94983100000E-02 0.26177500000E-02
663 357.40000000 0.10020400000 -0.28934900000E-01 0.79785200000E-02
664 139.60000000 0.23437200000 -0.74512100000E-01 0.20794000000E-01
665 57.630000000 0.38243400000 -0.14993800000 0.42444600000E-01
666 24.600000000 0.31808800000 -0.18946700000 0.56343600000E-01
667 10.120000000 0.70778800000E-01 0.36327000000E-01 -0.12735800000E-01
668 4.2830000000 -0.18179900000E-02 0.52881600000 -0.19649500000
669 1.8050000000 0.21618000000E-02 0.51911500000 -0.35355500000
670 0.27820000000 0.43229700000E-03 -0.92569500000E-02 0.70091200000
671 })
672 (type: [am = s]
673 {exp coef:0} = {
674 0.61580000000 1.0000000000
675 })
676 (type: [am = s]
677 {exp coef:0} = {
678 0.10550000000 1.0000000000
679 })
680 (type: [am = s]
681 {exp coef:0} = {
682 0.40900000000E-01 1.0000000000
683 })
684 (type: [am = p am = p]
685 {exp coef:0 coef:1} = {
686 504.90000000 0.23372800000E-02 -0.55523600000E-03
687 119.40000000 0.18541000000E-01 -0.44591300000E-02
688 37.960000000 0.84969300000E-01 -0.20635000000E-01
689 13.950000000 0.24461500000 -0.61769400000E-01
690 5.4570000000 0.42276600000 -0.10892400000
691 2.1770000000 0.36843900000 -0.10559900000
692 0.28770000000 -0.37900500000E-02 0.57698100000
693 })
694 (type: [am = p]
695 {exp coef:0} = {
696 0.80100000000 1.0000000000
697 })
698 (type: [am = p]
699 {exp coef:0} = {
700 0.97140000000E-01 1.0000000000
701 })
702 (type: [am = p]
703 {exp coef:0} = {
704 0.30700000000E-01 1.0000000000
705 })
706 (type: [(am = d puream = 1)]
707 {exp coef:0} = {
708 0.21600000000 1.0000000000
709 })
710 (type: [(am = d puream = 1)]
711 {exp coef:0} = {
712 0.65200000000 1.0000000000
713 })
714 (type: [(am = d puream = 1)]
715 {exp coef:0} = {
716 0.77500000000E-01 1.0000000000
717 })
718 (type: [(am = f puream = 1)]
719 {exp coef:0} = {
720 0.45200000000 1.0000000000
721 })
722 (type: [(am = f puream = 1)]
723 {exp coef:0} = {
724 0.16500000000 1.0000000000
725 })
726 ]
727%
728% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
729% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
730 sulfur: "aug-cc-pVTZ": [
731 (type: [am = s am = s am = s]
732 {exp coef:0 coef:1 coef:2} = {
733 374100.00000 0.54214000000E-04 -0.14983700000E-04 0.43506600000E-05
734 56050.000000 0.42085500000E-03 -0.11619800000E-03 0.33714000000E-04
735 12760.000000 0.22069800000E-02 -0.61158300000E-03 0.17767400000E-03
736 3615.0000000 0.91925800000E-02 -0.25537000000E-02 0.74111600000E-03
737 1183.0000000 0.32112300000E-01 -0.90870800000E-02 0.26459100000E-02
738 428.80000000 0.94668300000E-01 -0.27704500000E-01 0.80748700000E-02
739 167.80000000 0.22363000000 -0.72002000000E-01 0.21227600000E-01
740 69.470000000 0.37439300000 -0.14643900000 0.43832300000E-01
741 29.840000000 0.32910800000 -0.19515000000 0.61271600000E-01
742 12.720000000 0.84703800000E-01 0.81919300000E-02 -0.36151000000E-02
743 5.2440000000 0.44085100000E-03 0.51660100000 -0.20451000000
744 2.2190000000 0.16482700000E-02 0.54217800000 -0.38187100000
745 0.34900000000 0.30130600000E-03 -0.91807200000E-02 0.71414700000
746 })
747 (type: [am = s]
748 {exp coef:0} = {
749 0.77670000000 1.0000000000
750 })
751 (type: [am = s]
752 {exp coef:0} = {
753 0.13220000000 1.0000000000
754 })
755 (type: [am = s]
756 {exp coef:0} = {
757 0.49700000000E-01 1.0000000000
758 })
759 (type: [am = p am = p]
760 {exp coef:0 coef:1} = {
761 574.40000000 0.24226400000E-02 -0.62010200000E-03
762 135.80000000 0.19279600000E-01 -0.49388200000E-02
763 43.190000000 0.88540100000E-01 -0.23264700000E-01
764 15.870000000 0.25465400000 -0.68519500000E-01
765 6.2080000000 0.43398400000 -0.12389600000
766 2.4830000000 0.35495300000 -0.96949900000E-01
767 0.32290000000 -0.50297700000E-02 0.56939400000
768 })
769 (type: [am = p]
770 {exp coef:0} = {
771 0.86880000000 1.0000000000
772 })
773 (type: [am = p]
774 {exp coef:0} = {
775 0.10980000000 1.0000000000
776 })
777 (type: [am = p]
778 {exp coef:0} = {
779 0.35100000000E-01 1.0000000000
780 })
781 (type: [(am = d puream = 1)]
782 {exp coef:0} = {
783 0.26900000000 1.0000000000
784 })
785 (type: [(am = d puream = 1)]
786 {exp coef:0} = {
787 0.81900000000 1.0000000000
788 })
789 (type: [(am = d puream = 1)]
790 {exp coef:0} = {
791 0.10100000000 1.0000000000
792 })
793 (type: [(am = f puream = 1)]
794 {exp coef:0} = {
795 0.55700000000 1.0000000000
796 })
797 (type: [(am = f puream = 1)]
798 {exp coef:0} = {
799 0.21800000000 1.0000000000
800 })
801 ]
802%
803% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
804% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
805 chlorine: "aug-cc-pVTZ": [
806 (type: [am = s am = s am = s]
807 {exp coef:0 coef:1 coef:2} = {
808 456100.00000 0.49297000000E-04 -0.13830400000E-04 0.41854600000E-05
809 68330.000000 0.38302900000E-03 -0.10727900000E-03 0.32439500000E-04
810 15550.000000 0.20085400000E-02 -0.56508300000E-03 0.17110500000E-03
811 4405.0000000 0.83855800000E-02 -0.23613500000E-02 0.71417600000E-03
812 1439.0000000 0.29470300000E-01 -0.84588600000E-02 0.25670500000E-02
813 520.40000000 0.87832500000E-01 -0.25963800000E-01 0.78855200000E-02
814 203.10000000 0.21147300000 -0.68636200000E-01 0.21086700000E-01
815 83.960000000 0.36536400000 -0.14187400000 0.44226400000E-01
816 36.200000000 0.34088400000 -0.19931900000 0.65167000000E-01
817 15.830000000 0.10213300000 -0.19566200000E-01 0.60301200000E-02
818 6.3340000000 0.31167500000E-02 0.49974100000 -0.20649500000
819 2.6940000000 0.10575100000E-02 0.56373600000 -0.40587100000
820 0.43130000000 0.15613600000E-03 -0.83509100000E-02 0.72566100000
821 })
822 (type: [am = s]
823 {exp coef:0} = {
824 0.97680000000 1.0000000000
825 })
826 (type: [am = s]
827 {exp coef:0} = {
828 0.16250000000 1.0000000000
829 })
830 (type: [am = s]
831 {exp coef:0} = {
832 0.59100000000E-01 1.0000000000
833 })
834 (type: [am = p am = p]
835 {exp coef:0 coef:1} = {
836 663.30000000 0.24044800000E-02 -0.65214500000E-03
837 156.80000000 0.19214800000E-01 -0.51944500000E-02
838 49.980000000 0.88509700000E-01 -0.24693800000E-01
839 18.420000000 0.25602000000 -0.72816700000E-01
840 7.2400000000 0.43692700000 -0.13403000000
841 2.9220000000 0.35033400000 -0.94774200000E-01
842 0.38180000000 -0.45842300000E-02 0.56466700000
843 })
844 (type: [am = p]
845 {exp coef:0} = {
846 1.0220000000 1.0000000000
847 })
848 (type: [am = p]
849 {exp coef:0} = {
850 0.13010000000 1.0000000000
851 })
852 (type: [am = p]
853 {exp coef:0} = {
854 0.41900000000E-01 1.0000000000
855 })
856 (type: [(am = d puream = 1)]
857 {exp coef:0} = {
858 1.0460000000 1.0000000000
859 })
860 (type: [(am = d puream = 1)]
861 {exp coef:0} = {
862 0.34400000000 1.0000000000
863 })
864 (type: [(am = d puream = 1)]
865 {exp coef:0} = {
866 0.13500000000 1.0000000000
867 })
868 (type: [(am = f puream = 1)]
869 {exp coef:0} = {
870 0.70600000000 1.0000000000
871 })
872 (type: [(am = f puream = 1)]
873 {exp coef:0} = {
874 0.31200000000 1.0000000000
875 })
876 ]
877%
878% BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f]
879% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
880 argon: "aug-cc-pVTZ": [
881 (type: [am = s am = s am = s]
882 {exp coef:0 coef:1 coef:2} = {
883 545000.00000 0.45582800000E-04 -0.12955100000E-04 0.40499000000E-05
884 81640.000000 0.35410800000E-03 -0.10042800000E-03 0.31369100000E-04
885 18580.000000 0.18579700000E-02 -0.52958300000E-03 0.16564600000E-03
886 5261.0000000 0.77685100000E-02 -0.22139600000E-02 0.69166200000E-03
887 1717.0000000 0.27423200000E-01 -0.79684500000E-02 0.24979000000E-02
888 619.90000000 0.82383600000E-01 -0.24580300000E-01 0.77107400000E-02
889 241.60000000 0.20123000000 -0.65779800000E-01 0.20871400000E-01
890 99.790000000 0.35678100000 -0.13794200000 0.44396500000E-01
891 43.150000000 0.34956300000 -0.20163000000 0.68022400000E-01
892 19.140000000 0.11826600000 -0.41283400000E-01 0.14135000000E-01
893 7.4880000000 0.56019000000E-02 0.48468000000 -0.20748900000
894 3.2050000000 0.48347300000E-03 0.57922400000 -0.42504500000
895 0.52040000000 0.29202500000E-04 -0.72755300000E-02 0.73362700000
896 })
897 (type: [am = s]
898 {exp coef:0} = {
899 1.1960000000 1.0000000000
900 })
901 (type: [am = s]
902 {exp coef:0} = {
903 0.19540000000 1.0000000000
904 })
905 (type: [am = s]
906 {exp coef:0} = {
907 0.68500000000E-01 1.0000000000
908 })
909 (type: [am = p am = p]
910 {exp coef:0 coef:1} = {
911 761.80000000 0.23697600000E-02 -0.66721100000E-03
912 180.20000000 0.19019900000E-01 -0.53271700000E-02
913 57.500000000 0.88080700000E-01 -0.25549400000E-01
914 21.240000000 0.25637700000 -0.75719700000E-01
915 8.3880000000 0.43871100000 -0.14113300000
916 3.4160000000 0.34756900000 -0.93276800000E-01
917 0.45230000000 -0.52388200000E-02 0.56245000000
918 })
919 (type: [am = p]
920 {exp coef:0} = {
921 1.2060000000 1.0000000000
922 })
923 (type: [am = p]
924 {exp coef:0} = {
925 0.15450000000 1.0000000000
926 })
927 (type: [am = p]
928 {exp coef:0} = {
929 0.48700000000E-01 1.0000000000
930 })
931 (type: [(am = d puream = 1)]
932 {exp coef:0} = {
933 0.41000000000 1.0000000000
934 })
935 (type: [(am = d puream = 1)]
936 {exp coef:0} = {
937 1.2540000000 1.0000000000
938 })
939 (type: [(am = d puream = 1)]
940 {exp coef:0} = {
941 0.16900000000 1.0000000000
942 })
943 (type: [(am = f puream = 1)]
944 {exp coef:0} = {
945 0.89000000000 1.0000000000
946 })
947 (type: [(am = f puream = 1)]
948 {exp coef:0} = {
949 0.40600000000 1.0000000000
950 })
951 ]
952%
953% BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f]
954% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
955 gallium: "aug-cc-pVTZ": [
956 (type: [am = s am = s am = s am = s]
957 {exp coef:0 coef:1 coef:2 coef:3} = {
958 6558157.3000 0.80000000000E-05 -0.25000000000E-05 0.90000000000E-06 0.20000000000E-06
959 982025.34000 0.62200000000E-04 -0.19300000000E-04 0.74000000000E-05 0.17000000000E-05
960 223467.69000 0.32700000000E-03 -0.10140000000E-03 0.38700000000E-04 0.90000000000E-05
961 63288.291000 0.13794000000E-02 -0.42810000000E-03 0.16330000000E-03 0.38000000000E-04
962 20642.940000 0.49993000000E-02 -0.15582000000E-02 0.59440000000E-03 0.13820000000E-03
963 7450.5224000 0.16060500000E-01 -0.50469000000E-02 0.19292000000E-02 0.44890000000E-03
964 2905.0744000 0.46012400000E-01 -0.14805600000E-01 0.56689000000E-02 0.13188000000E-02
965 1204.2100000 0.11522240000 -0.38948200000E-01 0.15028200000E-01 0.35016000000E-02
966 524.30454000 0.23739210000 -0.89683200000E-01 0.35022200000E-01 0.81673000000E-02
967 237.46563000 0.35319890000 -0.16640760000 0.67113500000E-01 0.15733800000E-01
968 110.57866000 0.29155000000 -0.20040100000 0.85015600000E-01 0.20028400000E-01
969 51.374624000 0.81212900000E-01 0.11494300000E-01 -0.47212000000E-02 -0.10136000000E-02
970 24.440846000 0.76550000000E-03 0.49581340000 -0.30167370000 -0.75016200000E-01
971 11.768591000 0.16124000000E-02 0.52955500000 -0.48254890000 -0.12579800000
972 5.3421190000 -0.75300000000E-03 0.11101850000 0.89169500000E-01 0.30085700000E-01
973 2.4950360000 0.31340000000E-03 -0.70000000000E-03 0.72878300000 0.24881690000
974 1.0987730000 -0.13060000000E-03 0.22283000000E-02 0.42885420000 0.28437060000
975 0.26018000000 0.51300000000E-04 -0.50140000000E-03 0.20724900000E-01 -0.31105940000
976 })
977 (type: [am = s]
978 {exp coef:0} = {
979 0.12707900000 1.0000000000
980 })
981 (type: [am = s]
982 {exp coef:0} = {
983 0.54408000000E-01 1.0000000000
984 })
985 (type: [am = s]
986 {exp coef:0} = {
987 0.14398000000E-01 1.0000000000
988 })
989 (type: [am = p am = p am = p]
990 {exp coef:0 coef:1 coef:2} = {
991 8050.1674000 0.31690000000E-03 -0.12030000000E-03 0.20000000000E-04
992 1907.5361000 0.27648000000E-02 -0.10492000000E-02 0.16890000000E-03
993 618.62746000 0.15120400000E-01 -0.58102000000E-02 0.96680000000E-03
994 235.32417000 0.59958300000E-01 -0.23434500000E-01 0.37797000000E-02
995 98.899646000 0.17331200000 -0.70827000000E-01 0.11908200000E-01
996 44.248215000 0.34108200000 -0.14655110000 0.23569300000E-01
997 20.617429000 0.38969670000 -0.17696600000 0.31423300000E-01
998 9.7805160000 0.18398170000 0.36382100000E-01 -0.13618800000E-01
999 4.4412380000 0.21889600000E-01 0.42328480000 -0.73400300000E-01
1000 1.9640450000 0.11608000000E-02 0.49525860000 -0.12647850000
1001 0.83357800000 0.27350000000E-03 0.17974280000 0.15857900000E-01
1002 })
1003 (type: [am = p]
1004 {exp coef:0} = {
1005 0.19344500000 1.0000000000
1006 })
1007 (type: [am = p]
1008 {exp coef:0} = {
1009 0.56117000000E-01 1.0000000000
1010 })
1011 (type: [am = p]
1012 {exp coef:0} = {
1013 0.19300000000E-01 1.0000000000
1014 })
1015 (type: [(am = d puream = 1)]
1016 {exp coef:0} = {
1017 244.14741000 0.20270000000E-02
1018 73.067595000 0.16508800000E-01
1019 27.592081000 0.70382300000E-01
1020 11.546518000 0.19114300000
1021 5.0486280000 0.32540920000
1022 2.1784650000 0.36781990000
1023 0.90025300000 0.27446850000
1024 })
1025 (type: [(am = d puream = 1)]
1026 {exp coef:0} = {
1027 0.33732700000 1.0000000000
1028 })
1029 (type: [(am = d puream = 1)]
1030 {exp coef:0} = {
1031 0.11690000000 1.0000000000
1032 })
1033 (type: [(am = d puream = 1)]
1034 {exp coef:0} = {
1035 0.38700000000E-01 1.0000000000
1036 })
1037 (type: [(am = f puream = 1)]
1038 {exp coef:0} = {
1039 0.28810000000 1.0000000000
1040 })
1041 (type: [(am = f puream = 1)]
1042 {exp coef:0} = {
1043 0.98000000000E-01 1.0000000000
1044 })
1045 ]
1046%
1047% BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f]
1048% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
1049 germanium: "aug-cc-pVTZ": [
1050 (type: [am = s am = s am = s am = s]
1051 {exp coef:0 coef:1 coef:2 coef:3} = {
1052 7447966.8000 0.74000000000E-05 -0.23000000000E-05 0.90000000000E-06 -0.20000000000E-06
1053 1115318.2000 0.57400000000E-04 -0.17900000000E-04 0.69000000000E-05 -0.18000000000E-05
1054 253842.65000 0.30190000000E-03 -0.94000000000E-04 0.36200000000E-04 -0.93000000000E-05
1055 71915.285000 0.12733000000E-02 -0.39640000000E-03 0.15280000000E-03 -0.39200000000E-04
1056 23470.181000 0.46123000000E-02 -0.14425000000E-02 0.55630000000E-03 -0.14260000000E-03
1057 8477.4918000 0.14821400000E-01 -0.46675000000E-02 0.18018000000E-02 -0.46210000000E-03
1058 3308.3908000 0.42553600000E-01 -0.13715300000E-01 0.53085000000E-02 -0.13614000000E-02
1059 1372.6054000 0.10730550000 -0.36179700000E-01 0.14087700000E-01 -0.36175000000E-02
1060 598.22007000 0.22451780000 -0.84167900000E-01 0.33201300000E-01 -0.85359000000E-02
1061 271.38602000 0.34531310000 -0.15887670000 0.64462100000E-01 -0.16650600000E-01
1062 126.97795000 0.30452610000 -0.20338070000 0.86954000000E-01 -0.22591100000E-01
1063 60.222065000 0.99067000000E-01 -0.25141000000E-01 0.11874500000E-01 -0.32147000000E-02
1064 28.018582000 0.41317000000E-02 0.45751520000 -0.27245340000 0.74499800000E-01
1065 13.517522000 0.10347000000E-02 0.55719390000 -0.50014520000 0.14403330000
1066 6.3094060000 -0.48560000000E-03 0.13970550000 0.10855400000E-01 -0.80815000000E-02
1067 2.9045340000 0.18050000000E-03 0.22645000000E-02 0.72164690000 -0.27041630000
1068 1.2875560000 -0.91200000000E-04 0.20927000000E-02 0.48052130000 -0.34016070000
1069 0.16773200000 -0.26600000000E-04 0.32810000000E-03 -0.10229700000E-01 0.61906570000
1070 })
1071 (type: [am = s]
1072 {exp coef:0} = {
1073 0.33655200000 1.0000000000
1074 })
1075 (type: [am = s]
1076 {exp coef:0} = {
1077 0.71069000000E-01 1.0000000000
1078 })
1079 (type: [am = s]
1080 {exp coef:0} = {
1081 0.27370000000E-01 1.0000000000
1082 })
1083 (type: [am = p am = p am = p]
1084 {exp coef:0 coef:1 coef:2} = {
1085 6979.5982000 0.45690000000E-03 -0.17560000000E-03 0.34800000000E-04
1086 1654.1648000 0.39562000000E-02 -0.15305000000E-02 0.30140000000E-03
1087 536.02865000 0.21314300000E-01 -0.83145000000E-02 0.16487000000E-02
1088 203.53713000 0.81871500000E-01 -0.32871800000E-01 0.64982000000E-02
1089 85.237530000 0.22237320000 -0.93166100000E-01 0.18638300000E-01
1090 37.841962000 0.39056590000 -0.17555420000 0.35061300000E-01
1091 17.406512000 0.35604150000 -0.14679120000 0.29589200000E-01
1092 7.8814920000 0.10703120000 0.18629340000 -0.47245800000E-01
1093 3.5332130000 0.36941000000E-02 0.52648620000 -0.12498470000
1094 1.5214730000 0.19219000000E-02 0.39708590000 -0.12108010000
1095 0.19909300000 0.19170000000E-03 -0.33478000000E-02 0.57547300000
1096 })
1097 (type: [am = p]
1098 {exp coef:0} = {
1099 0.56270400000 1.0000000000
1100 })
1101 (type: [am = p]
1102 {exp coef:0} = {
1103 0.67031000000E-01 1.0000000000
1104 })
1105 (type: [am = p]
1106 {exp coef:0} = {
1107 0.21368000000E-01 1.0000000000
1108 })
1109 (type: [(am = d puream = 1)]
1110 {exp coef:0} = {
1111 282.23911000 0.18275000000E-02
1112 84.549957000 0.15154500000E-01
1113 32.073656000 0.66046000000E-01
1114 13.497495000 0.18394700000
1115 5.9585500000 0.32278720000
1116 2.6107880000 0.37294590000
1117 1.1039870000 0.27517300000
1118 })
1119 (type: [(am = d puream = 1)]
1120 {exp coef:0} = {
1121 0.42404900000 1.0000000000
1122 })
1123 (type: [(am = d puream = 1)]
1124 {exp coef:0} = {
1125 0.15200000000 1.0000000000
1126 })
1127 (type: [(am = d puream = 1)]
1128 {exp coef:0} = {
1129 0.52800000000E-01 1.0000000000
1130 })
1131 (type: [(am = f puream = 1)]
1132 {exp coef:0} = {
1133 0.34580000000 1.0000000000
1134 })
1135 (type: [(am = f puream = 1)]
1136 {exp coef:0} = {
1137 0.13230000000 1.0000000000
1138 })
1139 ]
1140%
1141% BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f]
1142% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
1143 arsenic: "aug-cc-pVTZ": [
1144 (type: [am = s am = s am = s am = s]
1145 {exp coef:0 coef:1 coef:2 coef:3} = {
1146 8482339.6000 0.68000000000E-05 -0.21000000000E-05 0.80000000000E-06 -0.20000000000E-06
1147 1270150.9000 0.52800000000E-04 -0.16500000000E-04 0.64000000000E-05 -0.18000000000E-05
1148 289056.96000 0.27740000000E-03 -0.86600000000E-04 0.33700000000E-04 -0.93000000000E-05
1149 81879.849000 0.11702000000E-02 -0.36530000000E-03 0.14230000000E-03 -0.39200000000E-04
1150 26716.564000 0.42421000000E-02 -0.13309000000E-02 0.51880000000E-03 -0.14290000000E-03
1151 9647.5842000 0.13655700000E-01 -0.43093000000E-02 0.16802000000E-02 -0.46290000000E-03
1152 3764.1195000 0.39339900000E-01 -0.12697300000E-01 0.49677000000E-02 -0.13687000000E-02
1153 1561.5656000 0.99929200000E-01 -0.33616000000E-01 0.13211500000E-01 -0.36440000000E-02
1154 680.81467000 0.21215550000 -0.78947000000E-01 0.31456600000E-01 -0.86884000000E-02
1155 309.24119000 0.33638660000 -0.15144580000 0.61844600000E-01 -0.17155600000E-01
1156 145.25736000 0.31551250000 -0.20420140000 0.87956600000E-01 -0.24551400000E-01
1157 69.739048000 0.11813120000 -0.55736700000E-01 0.25754800000E-01 -0.73524000000E-02
1158 31.770325000 0.80076000000E-02 0.41876070000 -0.24554590000 0.72008700000E-01
1159 15.391757000 0.32930000000E-03 0.57587620000 -0.50905720000 0.15762540000
1160 7.3415260000 -0.15230000000E-03 0.16968420000 -0.55574900000E-01 0.14207400000E-01
1161 3.3237160000 0.24700000000E-04 0.60662000000E-02 0.70837960000 -0.28515930000
1162 1.4858670000 -0.36600000000E-04 0.17605000000E-02 0.52310270000 -0.38853470000
1163 0.21150000000 -0.94000000000E-05 0.23160000000E-03 -0.11117600000E-01 0.64953370000
1164 })
1165 (type: [am = s]
1166 {exp coef:0} = {
1167 0.42108600000 1.0000000000
1168 })
1169 (type: [am = s]
1170 {exp coef:0} = {
1171 0.88974000000E-01 1.0000000000
1172 })
1173 (type: [am = s]
1174 {exp coef:0} = {
1175 0.33407000000E-01 1.0000000000
1176 })
1177 (type: [am = p am = p am = p]
1178 {exp coef:0 coef:1 coef:2} = {
1179 7423.8614000 0.45990000000E-03 -0.17940000000E-03 0.39900000000E-04
1180 1759.5166000 0.39823000000E-02 -0.15641000000E-02 0.34880000000E-03
1181 570.22916000 0.21463800000E-01 -0.84999000000E-02 0.18953000000E-02
1182 216.57997000 0.82461700000E-01 -0.33632700000E-01 0.75325000000E-02
1183 90.734252000 0.22389020000 -0.95322800000E-01 0.21431500000E-01
1184 40.308791000 0.39207040000 -0.17936260000 0.40780700000E-01
1185 18.555502000 0.35422380000 -0.14666820000 0.32524900000E-01
1186 8.3965430000 0.10486410000 0.19660160000 -0.54883200000E-01
1187 3.7673670000 0.33664000000E-02 0.53720880000 -0.15119220000
1188 1.6297010000 0.18495000000E-02 0.38573610000 -0.12490110000
1189 0.22250300000 0.22970000000E-03 -0.54006000000E-02 0.58552930000
1190 })
1191 (type: [am = p]
1192 {exp coef:0} = {
1193 0.56826300000 1.0000000000
1194 })
1195 (type: [am = p]
1196 {exp coef:0} = {
1197 0.80405000000E-01 1.0000000000
1198 })
1199 (type: [am = p]
1200 {exp coef:0} = {
1201 0.26799000000E-01 1.0000000000
1202 })
1203 (type: [(am = d puream = 1)]
1204 {exp coef:0} = {
1205 321.01961000 0.16840000000E-02
1206 96.249305000 0.14158600000E-01
1207 36.644963000 0.62825900000E-01
1208 15.493965000 0.17849930000
1209 6.8911380000 0.32094520000
1210 3.0548310000 0.37735150000
1211 1.3142410000 0.27502310000
1212 })
1213 (type: [(am = d puream = 1)]
1214 {exp coef:0} = {
1215 0.51343000000 1.0000000000
1216 })
1217 (type: [(am = d puream = 1)]
1218 {exp coef:0} = {
1219 0.18770000000 1.0000000000
1220 })
1221 (type: [(am = d puream = 1)]
1222 {exp coef:0} = {
1223 0.70000000000E-01 1.0000000000
1224 })
1225 (type: [(am = f puream = 1)]
1226 {exp coef:0} = {
1227 0.41580000000 1.0000000000
1228 })
1229 (type: [(am = f puream = 1)]
1230 {exp coef:0} = {
1231 0.16900000000 1.0000000000
1232 })
1233 ]
1234%
1235% BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f]
1236% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
1237 selenium: "aug-cc-pVTZ": [
1238 (type: [am = s am = s am = s am = s]
1239 {exp coef:0 coef:1 coef:2 coef:3} = {
1240 9563600.0000 0.63000000000E-05 -0.20000000000E-05 0.80000000000E-06 -0.20000000000E-06
1241 1432100.0000 0.48900000000E-04 -0.15300000000E-04 0.60000000000E-05 -0.18000000000E-05
1242 325910.00000 0.25740000000E-03 -0.80600000000E-04 0.31700000000E-04 -0.93000000000E-05
1243 92312.000000 0.10861000000E-02 -0.34000000000E-03 0.13370000000E-03 -0.39100000000E-04
1244 30116.000000 0.39399000000E-02 -0.12397000000E-02 0.48830000000E-03 -0.14280000000E-03
1245 10872.000000 0.12704100000E-01 -0.40177000000E-02 0.15821000000E-02 -0.46270000000E-03
1246 4240.1000000 0.36715600000E-01 -0.11867200000E-01 0.46919000000E-02 -0.13722000000E-02
1247 1758.4000000 0.93867200000E-01 -0.31534000000E-01 0.12509800000E-01 -0.36628000000E-02
1248 766.59000000 0.20176770000 -0.74643900000E-01 0.30038100000E-01 -0.88061000000E-02
1249 348.43000000 0.32805400000 -0.14521790000 0.59727100000E-01 -0.17586700000E-01
1250 164.03000000 0.32383340000 -0.20384410000 0.88469600000E-01 -0.26207400000E-01
1251 79.142000000 0.13523370000 -0.78871100000E-01 0.36392000000E-01 -0.10996400000E-01
1252 35.524000000 0.11707500000E-01 0.38458250000 -0.22353290000 0.69569700000E-01
1253 17.305000000 -0.34360000000E-03 0.58652700000 -0.51224620000 0.16839470000
1254 8.3784000000 0.16650000000E-03 0.19735910000 -0.10842240000 0.34616000000E-01
1255 3.7405000000 -0.11880000000E-03 0.10010200000E-01 0.69363720000 -0.29787020000
1256 1.6890000000 0.20400000000E-04 0.13160000000E-02 0.55587110000 -0.43225690000
1257 0.25520000000 0.83000000000E-05 0.11090000000E-03 -0.11383200000E-01 0.67572170000
1258 })
1259 (type: [am = s]
1260 {exp coef:0} = {
1261 0.50927000000 1.0000000000
1262 })
1263 (type: [am = s]
1264 {exp coef:0} = {
1265 0.10651000000 1.0000000000
1266 })
1267 (type: [am = s]
1268 {exp coef:0} = {
1269 0.39201000000E-01 1.0000000000
1270 })
1271 (type: [am = p am = p am = p]
1272 {exp coef:0 coef:1 coef:2} = {
1273 8004.3000000 0.45050000000E-03 -0.17830000000E-03 0.43000000000E-04
1274 1896.9000000 0.39049000000E-02 -0.15554000000E-02 0.37700000000E-03
1275 614.71000000 0.21090100000E-01 -0.84727000000E-02 0.20465000000E-02
1276 233.50000000 0.81292000000E-01 -0.33624500000E-01 0.81899000000E-02
1277 97.856000000 0.22178410000 -0.95826700000E-01 0.23335600000E-01
1278 43.514000000 0.39072700000 -0.18139070000 0.44981300000E-01
1279 20.063000000 0.35597140000 -0.15031520000 0.35747500000E-01
1280 9.1127000000 0.10732720000 0.19482630000 -0.58686600000E-01
1281 4.1063000000 0.36985000000E-02 0.54155540000 -0.17095730000
1282 1.7949000000 0.18032000000E-02 0.38372990000 -0.12935830000
1283 0.24615000000 0.22080000000E-03 -0.50132000000E-02 0.57780690000
1284 })
1285 (type: [am = p]
1286 {exp coef:0} = {
1287 0.62432000000 1.0000000000
1288 })
1289 (type: [am = p]
1290 {exp coef:0} = {
1291 0.88917000000E-01 1.0000000000
1292 })
1293 (type: [am = p]
1294 {exp coef:0} = {
1295 0.30251000000E-01 1.0000000000
1296 })
1297 (type: [(am = d puream = 1)]
1298 {exp coef:0} = {
1299 361.85000000 0.15655000000E-02
1300 108.55000000 0.13326200000E-01
1301 41.433000000 0.60152700000E-01
1302 17.579000000 0.17402930000
1303 7.8627000000 0.31956900000
1304 3.5180000000 0.38120290000
1305 1.5348000000 0.27460860000
1306 })
1307 (type: [(am = d puream = 1)]
1308 {exp coef:0} = {
1309 0.60813000000 1.0000000000
1310 })
1311 (type: [(am = d puream = 1)]
1312 {exp coef:0} = {
1313 0.22200000000 1.0000000000
1314 })
1315 (type: [(am = d puream = 1)]
1316 {exp coef:0} = {
1317 0.83700000000E-01 1.0000000000
1318 })
1319 (type: [(am = f puream = 1)]
1320 {exp coef:0} = {
1321 0.46200000000 1.0000000000
1322 })
1323 (type: [(am = f puream = 1)]
1324 {exp coef:0} = {
1325 0.18800000000 1.0000000000
1326 })
1327 ]
1328%
1329% BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f]
1330% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
1331 bromine: "aug-cc-pVTZ": [
1332 (type: [am = s am = s am = s am = s]
1333 {exp coef:0 coef:1 coef:2 coef:3} = {
1334 10639000.000 0.59000000000E-05 -0.19000000000E-05 0.70000000000E-06 -0.20000000000E-06
1335 1593400.0000 0.46100000000E-04 -0.14500000000E-04 0.57000000000E-05 -0.18000000000E-05
1336 362610.00000 0.24220000000E-03 -0.76100000000E-04 0.30300000000E-04 -0.93000000000E-05
1337 102700.00000 0.10226000000E-02 -0.32100000000E-03 0.12750000000E-03 -0.39100000000E-04
1338 33501.000000 0.37113000000E-02 -0.11709000000E-02 0.46590000000E-03 -0.14280000000E-03
1339 12093.000000 0.11978500000E-01 -0.37968000000E-02 0.15096000000E-02 -0.46280000000E-03
1340 4715.9000000 0.34692700000E-01 -0.11230700000E-01 0.44852000000E-02 -0.13750000000E-02
1341 1955.6000000 0.89123900000E-01 -0.29927700000E-01 0.11983500000E-01 -0.36784000000E-02
1342 852.61000000 0.19345570000 -0.71270600000E-01 0.28957100000E-01 -0.88981000000E-02
1343 387.67000000 0.32090190000 -0.14031360000 0.58156600000E-01 -0.17952900000E-01
1344 182.68000000 0.32992330000 -0.20307630000 0.88813300000E-01 -0.27573200000E-01
1345 88.245000000 0.14941210000 -0.96098500000E-01 0.44524400000E-01 -0.14095300000E-01
1346 39.263000000 0.14993800000E-01 0.35580860000 -0.20603870000 0.67256100000E-01
1347 19.234000000 -0.91650000000E-03 0.59217920000 -0.51270170000 0.17669280000
1348 9.4057000000 0.43800000000E-03 0.22159770000 -0.15093490000 0.52886100000E-01
1349 4.1601000000 -0.23980000000E-03 0.13764800000E-01 0.67892030000 -0.30759550000
1350 1.8995000000 0.73600000000E-04 0.83950000000E-03 0.58176970000 -0.47006580000
1351 0.30114000000 0.23900000000E-04 -0.85000000000E-05 -0.11182500000E-01 0.69803410000
1352 })
1353 (type: [am = s]
1354 {exp coef:0} = {
1355 0.60472000000 1.0000000000
1356 })
1357 (type: [am = s]
1358 {exp coef:0} = {
1359 0.12515000000 1.0000000000
1360 })
1361 (type: [am = s]
1362 {exp coef:0} = {
1363 0.45593000000E-01 1.0000000000
1364 })
1365 (type: [am = p am = p am = p]
1366 {exp coef:0 coef:1 coef:2} = {
1367 8676.5000000 0.43570000000E-03 -0.17480000000E-03 0.45100000000E-04
1368 2055.9000000 0.37815000000E-02 -0.15263000000E-02 0.39640000000E-03
1369 666.23000000 0.20478200000E-01 -0.83399000000E-02 0.21555000000E-02
1370 253.10000000 0.79283400000E-01 -0.33220300000E-01 0.86720000000E-02
1371 106.12000000 0.21784730000 -0.95418000000E-01 0.24868000000E-01
1372 47.242000000 0.38785850000 -0.18240260000 0.48547200000E-01
1373 21.825000000 0.35943500000 -0.15583080000 0.39615600000E-01
1374 9.9684000000 0.11219950000 0.18678990000 -0.60574900000E-01
1375 4.5171000000 0.43874000000E-02 0.54277330000 -0.18716990000
1376 1.9982000000 0.17809000000E-02 0.38733090000 -0.13777570000
1377 0.28145000000 0.21220000000E-03 -0.43784000000E-02 0.57608960000
1378 })
1379 (type: [am = p]
1380 {exp coef:0} = {
1381 0.70988000000 1.0000000000
1382 })
1383 (type: [am = p]
1384 {exp coef:0} = {
1385 0.10204000000 1.0000000000
1386 })
1387 (type: [am = p]
1388 {exp coef:0} = {
1389 0.35142000000E-01 1.0000000000
1390 })
1391 (type: [(am = d puream = 1)]
1392 {exp coef:0} = {
1393 403.83000000 0.14732000000E-02
1394 121.17000000 0.12672500000E-01
1395 46.345000000 0.58045100000E-01
1396 19.721000000 0.17051030000
1397 8.8624000000 0.31859580000
1398 3.9962000000 0.38450230000
1399 1.7636000000 0.27377370000
1400 })
1401 (type: [(am = d puream = 1)]
1402 {exp coef:0} = {
1403 0.70619000000 1.0000000000
1404 })
1405 (type: [(am = d puream = 1)]
1406 {exp coef:0} = {
1407 0.26390000000 1.0000000000
1408 })
1409 (type: [(am = d puream = 1)]
1410 {exp coef:0} = {
1411 0.10470000000 1.0000000000
1412 })
1413 (type: [(am = f puream = 1)]
1414 {exp coef:0} = {
1415 0.55150000000 1.0000000000
1416 })
1417 (type: [(am = f puream = 1)]
1418 {exp coef:0} = {
1419 0.25800000000 1.0000000000
1420 })
1421 ]
1422%
1423% BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f]
1424% AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f)
1425 krypton: "aug-cc-pVTZ": [
1426 (type: [am = s am = s am = s am = s]
1427 {exp coef:0 coef:1 coef:2 coef:3} = {
1428 11718113.000 0.56000000000E-05 -0.18000000000E-05 0.70000000000E-06 -0.20000000000E-06
1429 1754604.4000 0.43800000000E-04 -0.13800000000E-04 0.55000000000E-05 -0.18000000000E-05
1430 399281.32000 0.23050000000E-03 -0.72600000000E-04 0.29200000000E-04 -0.93000000000E-05
1431 113084.57000 0.97330000000E-03 -0.30630000000E-03 0.12280000000E-03 -0.39100000000E-04
1432 36885.925000 0.35337000000E-02 -0.11177000000E-02 0.44910000000E-03 -0.14300000000E-03
1433 13312.209000 0.11416700000E-01 -0.36270000000E-02 0.14557000000E-02 -0.46390000000E-03
1434 5189.9883000 0.33132500000E-01 -0.10743200000E-01 0.43319000000E-02 -0.13801000000E-02
1435 2151.6597000 0.85446400000E-01 -0.28699200000E-01 0.11596500000E-01 -0.37001000000E-02
1436 938.03251000 0.18691240000 -0.68667900000E-01 0.28158500000E-01 -0.89921000000E-02
1437 426.55732000 0.31497610000 -0.13651550000 0.57033900000E-01 -0.18302100000E-01
1438 201.06660000 0.33433340000 -0.20224580000 0.89135600000E-01 -0.28755900000E-01
1439 97.097605000 0.16088100000 -0.10905690000 0.50842100000E-01 -0.16732400000E-01
1440 42.998724000 0.17843500000E-01 0.33187680000 -0.19210300000 0.65241000000E-01
1441 21.177075000 -0.13793000000E-02 0.59482500000 -0.51210400000 0.18344220000
1442 10.426752000 0.65720000000E-03 0.24248250000 -0.18570070000 0.69218300000E-01
1443 4.5850080000 -0.33880000000E-03 0.17224100000E-01 0.66541190000 -0.31560340000
1444 2.1176030000 0.12110000000E-03 0.36850000000E-03 0.60239250000 -0.50315010000
1445 0.34922500000 0.36600000000E-04 -0.11530000000E-03 -0.10645300000E-01 0.71715710000
1446 })
1447 (type: [am = s]
1448 {exp coef:0} = {
1449 0.70705700000 1.0000000000
1450 })
1451 (type: [am = s]
1452 {exp coef:0} = {
1453 0.14482100000 1.0000000000
1454 })
1455 (type: [am = s]
1456 {exp coef:0} = {
1457 0.51985000000E-01 1.0000000000
1458 })
1459 (type: [am = p am = p am = p]
1460 {exp coef:0 coef:1 coef:2} = {
1461 9366.3090000 0.42310000000E-03 -0.17200000000E-03 0.46600000000E-04
1462 2219.5543000 0.36743000000E-02 -0.15025000000E-02 0.41000000000E-03
1463 719.45288000 0.19931200000E-01 -0.82269000000E-02 0.22328000000E-02
1464 273.46446000 0.77422200000E-01 -0.32856600000E-01 0.90144000000E-02
1465 114.75225000 0.21403860000 -0.95013500000E-01 0.26011500000E-01
1466 51.155569000 0.38485560000 -0.18331060000 0.51334000000E-01
1467 23.682676000 0.36263400000 -0.16121610000 0.43092900000E-01
1468 10.875484000 0.11708180000 0.17876440000 -0.61504000000E-01
1469 4.9551310000 0.51210000000E-02 0.54378850000 -0.20034240000
1470 2.2172670000 0.17539000000E-02 0.39133870000 -0.14573640000
1471 0.32215400000 0.21990000000E-03 -0.47800000000E-02 0.57645810000
1472 })
1473 (type: [am = p]
1474 {exp coef:0} = {
1475 0.80641000000 1.0000000000
1476 })
1477 (type: [am = p]
1478 {exp coef:0} = {
1479 0.11761900000 1.0000000000
1480 })
1481 (type: [am = p]
1482 {exp coef:0} = {
1483 0.40033000000E-01 1.0000000000
1484 })
1485 (type: [(am = d puream = 1)]
1486 {exp coef:0} = {
1487 446.16133000 0.14044000000E-02
1488 133.96477000 0.12171500000E-01
1489 51.345907000 0.56391900000E-01
1490 21.916906000 0.16764300000
1491 9.8937250000 0.31773680000
1492 4.4925270000 0.38726470000
1493 2.0022930000 0.27280060000
1494 })
1495 (type: [(am = d puream = 1)]
1496 {exp coef:0} = {
1497 0.80840900000 1.0000000000
1498 })
1499 (type: [(am = d puream = 1)]
1500 {exp coef:0} = {
1501 0.30060000000 1.0000000000
1502 })
1503 (type: [(am = d puream = 1)]
1504 {exp coef:0} = {
1505 0.12570000000 1.0000000000
1506 })
1507 (type: [(am = f puream = 1)]
1508 {exp coef:0} = {
1509 0.66220000000 1.0000000000
1510 })
1511 (type: [(am = f puream = 1)]
1512 {exp coef:0} = {
1513 0.32800000000 1.0000000000
1514 })
1515 ]
1516)
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