source: ThirdParty/mpqc_open/lib/basis/6-31gSS.kv@ 536b13

Action_Thermostats Add_AtomRandomPerturbation Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChemicalSpaceEvaluator Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_oldresults ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since 536b13 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: 38.6 KB
Line 
1%BASIS "6-31G**" CARTESIAN
2basis:(
3%Elements References
4%-------- ----------
5% H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
6%Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
7% Pople, J. Chem. Phys. 62, 2921 (1975).
8%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
9% D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
10%K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
11% 109, 1223 (1998)
12%**
13% Note: He and Ne are unpublished basis sets taken from the Gaussian
14% program
15%Elements References
16%-------- ----------
17%H,Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973).
18%
19%Na - Ar : M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J.
20%
21% DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982).
22%K - Zn: V.A. Rassolov, J.A. Pople, M.A. Ratner, and T.L. Windus
23% J. Chem. Phys. 109, 1223 (1998)
24% Note: He and Ne are unpublished basis sets taken from Gaussian.
25%
26%
27% BASIS SET: (4s) -> [2s]
28 hydrogen: "6-31G**": [
29 (type: [am = s]
30 {exp coef:0} = {
31 18.731137000 0.03349460
32 2.825393700 0.23472695
33 0.640121700 0.81375733
34 })
35 (type: [am = s]
36 {exp coef:0} = {
37 0.161277800 1.00000000
38 })
39% AUGMENTING FUNCTIONS: (1p)
40 (type: [am = p]
41 {exp coef:0} = {
42 1.10000000 1.00000000
43 })
44 ]
45%
46% BASIS SET: (4s) -> [2s]
47 helium: "6-31G**": [
48 (type: [am = s]
49 {exp coef:0} = {
50 38.421634000 0.02376600
51 5.778030000 0.15467900
52 1.241774000 0.46963000
53 })
54 (type: [am = s]
55 {exp coef:0} = {
56 0.297964000 1.00000000
57 })
58% AUGMENTING FUNCTIONS: (1p)
59 (type: [am = p]
60 {exp coef:0} = {
61 1.10000000 1.00000000
62 })
63 ]
64%
65% BASIS SET: (10s,4p) -> [3s,2p]
66 lithium: "6-31G**": [
67 (type: [am = s]
68 {exp coef:0} = {
69 642.418920000 0.00214260
70 96.798515000 0.01620890
71 22.091121000 0.07731560
72 6.201070300 0.24578600
73 1.935117700 0.47018900
74 0.636735800 0.34547080
75 })
76 (type: [am = p am = s]
77 {exp coef:1 coef:0} = {
78 2.324918400 -0.03509170 0.00894150
79 0.632430600 -0.19123280 0.14100950
80 0.079053400 1.08398780 0.94536370
81 })
82 (type: [am = p am = s]
83 {exp coef:1 coef:0} = {
84 0.035962000 1.00000000 1.00000000
85 })
86% AUGMENTING FUNCTIONS: (1d)
87 (type: [am = d]
88 {exp coef:0} = {
89 0.20000000 1.00000000
90 })
91 ]
92%
93% BASIS SET: (10s,4p) -> [3s,2p]
94 beryllium: "6-31G**": [
95 (type: [am = s]
96 {exp coef:0} = {
97 1264.585700000 0.00194480
98 189.936810000 0.01483510
99 43.159089000 0.07209060
100 12.098663000 0.23715420
101 3.806323200 0.46919870
102 1.272890300 0.35652020
103 })
104 (type: [am = p am = s]
105 {exp coef:1 coef:0} = {
106 3.196463100 -0.11264870 0.05598020
107 0.747813300 -0.22950640 0.26155060
108 0.219966300 1.18691670 0.79397230
109 })
110 (type: [am = p am = s]
111 {exp coef:1 coef:0} = {
112 0.082309900 1.00000000 1.00000000
113 })
114% AUGMENTING FUNCTIONS: (1d)
115 (type: [am = d]
116 {exp coef:0} = {
117 0.40000000 1.00000000
118 })
119 ]
120%
121% BASIS SET: (10s,4p) -> [3s,2p]
122 boron: "6-31G**": [
123 (type: [am = s]
124 {exp coef:0} = {
125 2068.882300000 0.00186630
126 310.649570000 0.01425150
127 70.683033000 0.06955160
128 19.861080000 0.23257290
129 6.299304800 0.46707870
130 2.127027000 0.36343140
131 })
132 (type: [am = p am = s]
133 {exp coef:1 coef:0} = {
134 4.727971000 -0.13039380 0.07459760
135 1.190337700 -0.13078890 0.30784670
136 0.359411700 1.13094440 0.74345680
137 })
138 (type: [am = p am = s]
139 {exp coef:1 coef:0} = {
140 0.126751200 1.00000000 1.00000000
141 })
142% AUGMENTING FUNCTIONS: (1d)
143 (type: [am = d]
144 {exp coef:0} = {
145 0.60000000 1.00000000
146 })
147 ]
148%
149% BASIS SET: (10s,4p) -> [3s,2p]
150 carbon: "6-31G**": [
151 (type: [am = s]
152 {exp coef:0} = {
153 3047.524900000 0.00183470
154 457.369510000 0.01403730
155 103.948690000 0.06884260
156 29.210155000 0.23218440
157 9.286663000 0.46794130
158 3.163927000 0.36231200
159 })
160 (type: [am = p am = s]
161 {exp coef:1 coef:0} = {
162 7.868272400 -0.11933240 0.06899910
163 1.881288500 -0.16085420 0.31642400
164 0.544249300 1.14345640 0.74430830
165 })
166 (type: [am = p am = s]
167 {exp coef:1 coef:0} = {
168 0.168714400 1.00000000 1.00000000
169 })
170 (type: [am = d]
171 {exp coef:0} = {
172 0.80000000 1.00000000
173 })
174 ]
175%
176% BASIS SET: (10s,4p) -> [3s,2p]
177 nitrogen: "6-31G**": [
178 (type: [am = s]
179 {exp coef:0} = {
180 4173.511000000 0.00183480
181 627.457900000 0.01399500
182 142.902100000 0.06858700
183 40.234330000 0.23224100
184 12.820210000 0.46907000
185 4.390437000 0.36045500
186 })
187 (type: [am = p am = s]
188 {exp coef:1 coef:0} = {
189 11.626358000 -0.11496100 0.06758000
190 2.716280000 -0.16911800 0.32390700
191 0.772218000 1.14585200 0.74089500
192 })
193 (type: [am = p am = s]
194 {exp coef:1 coef:0} = {
195 0.212031300 1.00000000 1.00000000
196 })
197 (type: [am = d]
198 {exp coef:0} = {
199 0.80000000 1.00000000
200 })
201 ]
202%
203% BASIS SET: (10s,4p) -> [3s,2p]
204 oxygen: "6-31G**": [
205 (type: [am = s]
206 {exp coef:0} = {
207 5484.671700000 0.00183110
208 825.234950000 0.01395010
209 188.046960000 0.06844510
210 52.964500000 0.23271430
211 16.897570000 0.47019300
212 5.799635300 0.35852090
213 })
214 (type: [am = p am = s]
215 {exp coef:1 coef:0} = {
216 15.539616000 -0.11077750 0.07087430
217 3.599933600 -0.14802630 0.33975280
218 1.013761800 1.13076700 0.72715860
219 })
220 (type: [am = p am = s]
221 {exp coef:1 coef:0} = {
222 0.270005800 1.00000000 1.00000000
223 })
224 (type: [am = d]
225 {exp coef:0} = {
226 0.80000000 1.00000000
227 })
228 ]
229%
230% BASIS SET: (10s,4p) -> [3s,2p]
231 fluorine: "6-31G**": [
232 (type: [am = s]
233 {exp coef:0} = {
234 7001.713090000 0.00181962
235 1051.366090000 0.01391608
236 239.285690000 0.06840532
237 67.397445300 0.23318576
238 21.519957300 0.47126744
239 7.403101300 0.35661855
240 })
241 (type: [am = p am = s]
242 {exp coef:1 coef:0} = {
243 20.847952800 -0.10850698 0.07162872
244 4.808308340 -0.14645166 0.34591210
245 1.344069860 1.12868858 0.72246996
246 })
247 (type: [am = p am = s]
248 {exp coef:1 coef:0} = {
249 0.358151393 1.00000000 1.00000000
250 })
251 (type: [am = d]
252 {exp coef:0} = {
253 0.80000000 1.00000000
254 })
255 ]
256%
257% BASIS SET: (10s,4p) -> [3s,2p]
258 neon: "6-31G**": [
259 (type: [am = s]
260 {exp coef:0} = {
261 8425.851530000 0.00188435
262 1268.519400000 0.01433690
263 289.621414000 0.07010962
264 81.859004000 0.23737327
265 26.251507900 0.47300713
266 9.094720510 0.34840124
267 })
268 (type: [am = p am = s]
269 {exp coef:1 coef:0} = {
270 26.532131000 -0.10711829 0.07190959
271 6.101755010 -0.14616382 0.34951337
272 1.696271530 1.12777350 0.71994051
273 })
274 (type: [am = p am = s]
275 {exp coef:1 coef:0} = {
276 0.445818700 1.00000000 1.00000000
277 })
278% AUGMENTING FUNCTIONS: (1d)
279 (type: [am = d]
280 {exp coef:0} = {
281 0.80000000 1.00000000
282 })
283 ]
284%
285% BASIS SET: (16s,10p) -> [4s,3p]
286 sodium: "6-31G**": [
287 (type: [am = s]
288 {exp coef:0} = {
289 9993.200000000 0.00193770
290 1499.890000000 0.01480700
291 341.951000000 0.07270600
292 94.679700000 0.25262900
293 29.734500000 0.49324200
294 10.006300000 0.31316900
295 })
296 (type: [am = p am = s]
297 {exp coef:1 coef:0} = {
298 150.963000000 -0.00354210 0.00500170
299 35.587800000 -0.04395900 0.03551100
300 11.168300000 -0.10975210 0.14282500
301 3.902010000 0.18739800 0.33862000
302 1.381770000 0.64669900 0.45157900
303 0.466382000 0.30605800 0.27327100
304 })
305 (type: [am = p am = s]
306 {exp coef:1 coef:0} = {
307 0.497966000 -0.24850300 -0.02302300
308 0.084353000 -0.13170400 0.95035900
309 0.066635000 1.23352000 0.05985800
310 })
311 (type: [am = p am = s]
312 {exp coef:1 coef:0} = {
313 0.025954400 1.00000000 1.00000000
314 })
315% AUGMENTING FUNCTIONS: (1d)
316 (type: [am = d]
317 {exp coef:0} = {
318 0.17500000 1.00000000
319 })
320 ]
321%
322% BASIS SET: (16s,10p) -> [4s,3p]
323 magnesium: "6-31G**": [
324 (type: [am = s]
325 {exp coef:0} = {
326 11722.800000000 0.00197780
327 1759.930000000 0.01511400
328 400.846000000 0.07391100
329 112.807000000 0.24919100
330 35.999700000 0.48792800
331 12.182800000 0.31966200
332 })
333 (type: [am = p am = s]
334 {exp coef:1 coef:0} = {
335 189.180000000 -0.00323720 0.00492810
336 45.211900000 -0.04100800 0.03498900
337 14.356300000 -0.11260000 0.14072500
338 5.138860000 0.14863300 0.33364200
339 1.906520000 0.61649700 0.44494000
340 0.705887000 0.36482900 0.26925400
341 })
342 (type: [am = p am = s]
343 {exp coef:1 coef:0} = {
344 0.929340000 -0.21229000 -0.02241900
345 0.269035000 -0.10798500 0.19227000
346 0.117379000 1.17584000 0.84618100
347 })
348 (type: [am = p am = s]
349 {exp coef:1 coef:0} = {
350 0.042106100 1.00000000 1.00000000
351 })
352% AUGMENTING FUNCTIONS: (1d)
353 (type: [am = d]
354 {exp coef:0} = {
355 0.17500000 1.00000000
356 })
357 ]
358%
359% BASIS SET: (16s,10p) -> [4s,3p]
360 aluminum: "6-31G**": [
361 (type: [am = s]
362 {exp coef:0} = {
363 13983.100000000 0.00194267
364 2098.750000000 0.01485990
365 477.705000000 0.07284940
366 134.360000000 0.24683000
367 42.870900000 0.48725800
368 14.518900000 0.32349600
369 })
370 (type: [am = p am = s]
371 {exp coef:1 coef:0} = {
372 239.668000000 -0.00292619 0.00460285
373 57.441900000 -0.03740800 0.03319900
374 18.285900000 -0.11448700 0.13628200
375 6.599140000 0.11563500 0.33047600
376 2.490490000 0.61259500 0.44914600
377 0.944540000 0.39379900 0.26570400
378 })
379 (type: [am = p am = s]
380 {exp coef:1 coef:0} = {
381 1.277900000 -0.22760600 -0.01751300
382 0.397590000 0.00144583 0.24453300
383 0.160095000 1.09279000 0.80493400
384 })
385 (type: [am = p am = s]
386 {exp coef:1 coef:0} = {
387 0.055657700 1.00000000 1.00000000
388 })
389% AUGMENTING FUNCTIONS: (1d)
390 (type: [am = d]
391 {exp coef:0} = {
392 0.32500000 1.00000000
393 })
394 ]
395%
396% BASIS SET: (16s,10p) -> [4s,3p]
397 silicon: "6-31G**": [
398 (type: [am = s]
399 {exp coef:0} = {
400 16115.900000000 0.00195948
401 2425.580000000 0.01492880
402 553.867000000 0.07284780
403 156.340000000 0.24613000
404 50.068300000 0.48591400
405 17.017800000 0.32500200
406 })
407 (type: [am = p am = s]
408 {exp coef:1 coef:0} = {
409 292.718000000 -0.00278094 0.00443826
410 69.873100000 -0.03571460 0.03266790
411 22.336300000 -0.11498500 0.13472100
412 8.150390000 0.09356340 0.32867800
413 3.134580000 0.60301700 0.44964000
414 1.225430000 0.41895900 0.26137200
415 })
416 (type: [am = p am = s]
417 {exp coef:1 coef:0} = {
418 1.727380000 -0.24463000 -0.01779510
419 0.572922000 0.00431572 0.25353900
420 0.222192000 1.09818000 0.80066900
421 })
422 (type: [am = p am = s]
423 {exp coef:1 coef:0} = {
424 0.077836900 1.00000000 1.00000000
425 })
426% AUGMENTING FUNCTIONS: (1d)
427 (type: [am = d]
428 {exp coef:0} = {
429 0.45000000 1.00000000
430 })
431 ]
432%
433% BASIS SET: (16s,10p) -> [4s,3p]
434 phosphorus: "6-31G**": [
435 (type: [am = s]
436 {exp coef:0} = {
437 19413.300000000 0.00185160
438 2909.420000000 0.01420620
439 661.364000000 0.06999950
440 185.759000000 0.24007900
441 59.194300000 0.48476200
442 20.031000000 0.33520000
443 })
444 (type: [am = p am = s]
445 {exp coef:1 coef:0} = {
446 339.478000000 -0.00278217 0.00456462
447 81.010100000 -0.03604990 0.03369360
448 25.878000000 -0.11663100 0.13975500
449 9.452210000 0.09683280 0.33936200
450 3.665660000 0.61441800 0.45092100
451 1.467460000 0.40379800 0.23858600
452 })
453 (type: [am = p am = s]
454 {exp coef:1 coef:0} = {
455 2.156230000 -0.25292300 -0.01776530
456 0.748997000 0.03285170 0.27405800
457 0.283145000 1.08125000 0.78542100
458 })
459 (type: [am = p am = s]
460 {exp coef:1 coef:0} = {
461 0.099831700 1.00000000 1.00000000
462 })
463% AUGMENTING FUNCTIONS: (1d)
464 (type: [am = d]
465 {exp coef:0} = {
466 0.55000000 1.00000000
467 })
468 ]
469%
470% BASIS SET: (16s,10p) -> [4s,3p]
471 sulfur: "6-31G**": [
472 (type: [am = s]
473 {exp coef:0} = {
474 21917.100000000 0.00186900
475 3301.490000000 0.01423000
476 754.146000000 0.06969600
477 212.711000000 0.23848700
478 67.989600000 0.48330700
479 23.051500000 0.33807400
480 })
481 (type: [am = p am = s]
482 {exp coef:1 coef:0} = {
483 423.735000000 -0.00237670 0.00406100
484 100.710000000 -0.03169300 0.03068100
485 32.159900000 -0.11331700 0.13045200
486 11.807900000 0.05609000 0.32720500
487 4.631100000 0.59225500 0.45285100
488 1.870250000 0.45500600 0.25604200
489 })
490 (type: [am = p am = s]
491 {exp coef:1 coef:0} = {
492 2.615840000 -0.25037400 -0.01451100
493 0.922167000 0.06695700 0.31026300
494 0.341287000 1.05451000 0.75448300
495 })
496 (type: [am = p am = s]
497 {exp coef:1 coef:0} = {
498 0.117167000 1.00000000 1.00000000
499 })
500% AUGMENTING FUNCTIONS: (1d)
501 (type: [am = d]
502 {exp coef:0} = {
503 0.65000000 1.00000000
504 })
505 ]
506%
507% BASIS SET: (16s,10p) -> [4s,3p]
508 chlorine: "6-31G**": [
509 (type: [am = s]
510 {exp coef:0} = {
511 25180.100000000 0.00183300
512 3780.350000000 0.01403400
513 860.474000000 0.06909700
514 242.145000000 0.23745200
515 77.334900000 0.48303400
516 26.247000000 0.33985600
517 })
518 (type: [am = p am = s]
519 {exp coef:1 coef:0} = {
520 491.765000000 -0.00229740 0.00398940
521 116.984000000 -0.03071400 0.03031800
522 37.415300000 -0.11252800 0.12988000
523 13.783400000 0.04501600 0.32795100
524 5.452150000 0.58935300 0.45352700
525 2.225880000 0.46520600 0.25215400
526 })
527 (type: [am = p am = s]
528 {exp coef:1 coef:0} = {
529 3.186490000 -0.25183000 -0.01429900
530 1.144270000 0.06158900 0.32357200
531 0.420377000 1.06018000 0.74350700
532 })
533 (type: [am = p am = s]
534 {exp coef:1 coef:0} = {
535 0.142657000 1.00000000 1.00000000
536 })
537% AUGMENTING FUNCTIONS: (1d)
538 (type: [am = d]
539 {exp coef:0} = {
540 0.75000000 1.00000000
541 })
542 ]
543%
544% BASIS SET: (16s,10p) -> [4s,3p]
545 argon: "6-31G**": [
546 (type: [am = s]
547 {exp coef:0} = {
548 28348.300000000 0.00182526
549 4257.620000000 0.01396860
550 969.857000000 0.06870730
551 273.263000000 0.23620400
552 87.369500000 0.48221400
553 29.686700000 0.34204300
554 })
555 (type: [am = p am = s]
556 {exp coef:1 coef:0} = {
557 575.891000000 -0.00215972 0.00380665
558 136.816000000 -0.02907750 0.02923050
559 43.809800000 -0.11082700 0.12646700
560 16.209400000 0.02769990 0.32351000
561 6.460840000 0.57761300 0.45489600
562 2.651140000 0.48868800 0.25663000
563 })
564 (type: [am = p am = s]
565 {exp coef:1 coef:0} = {
566 3.860280000 -0.25559200 -0.01591970
567 1.413730000 0.03780660 0.32464600
568 0.516646000 1.08056000 0.74399000
569 })
570 (type: [am = p am = s]
571 {exp coef:1 coef:0} = {
572 0.173888000 1.00000000 1.00000000
573 })
574% AUGMENTING FUNCTIONS: (1d)
575 (type: [am = d]
576 {exp coef:0} = {
577 0.85000000 1.00000000
578 })
579 ]
580%
581% BASIS SET: (22s,16p) -> [5s,4p]
582 potassium: "6-31G**": [
583 (type: [am = s]
584 {exp coef:0} = {
585 31594.420000000 0.00182801
586 4744.330000000 0.01399403
587 1080.419000000 0.06887129
588 304.233800000 0.23697600
589 97.245860000 0.48290400
590 33.024950000 0.34047950
591 })
592 (type: [am = p am = s]
593 {exp coef:1 coef:0} = {
594 622.762500000 -0.00250298 0.00409464
595 147.883900000 -0.03315550 0.03145199
596 47.327350000 -0.12263870 0.13515580
597 17.514950000 0.05353643 0.33905000
598 6.922722000 0.61938600 0.46294550
599 2.768277000 0.43458780 0.22426380
600 })
601 (type: [am = p am = s]
602 {exp coef:1 coef:0} = {
603 11.848020000 0.01277689 -0.01221377
604 4.079211000 0.20987670 -0.00690054
605 1.763481000 -0.00309527 0.20074660
606 0.788927000 -0.55938840 0.42813320
607 0.350387000 -0.51347600 0.39701560
608 0.146344000 -0.06598035 0.11047180
609 })
610 (type: [am = p am = s]
611 {exp coef:1 coef:0} = {
612 0.716801000 -0.05237772 0.03164300
613 0.233741000 -0.27985030 -0.04046160
614 0.038675000 1.14154700 1.01202900
615 })
616 (type: [am = p am = s]
617 {exp coef:1 coef:0} = {
618 0.016521000 1.00000000 1.00000000
619 })
620% AUGMENTING FUNCTIONS: (1d)
621 (type: [am = d]
622 {exp coef:0} = {
623 0.20000000 1.00000000
624 })
625 ]
626%
627% BASIS SET: (22s,16p) -> [5s,4p]
628 calcium: "6-31G**": [
629 (type: [am = s]
630 {exp coef:0} = {
631 35264.860000000 0.00181350
632 5295.503000000 0.01388493
633 1206.020000000 0.06836162
634 339.683900000 0.23561880
635 108.626400000 0.48206390
636 36.921030000 0.34298190
637 })
638 (type: [am = p am = s]
639 {exp coef:1 coef:0} = {
640 706.309600000 0.00244823 0.00402037
641 167.818700000 0.03241504 0.03100601
642 53.825580000 0.12262190 0.13372790
643 20.016380000 -0.04316965 0.33679830
644 7.970279000 -0.61269950 0.46312810
645 3.212059000 -0.44875400 0.22575320
646 })
647 (type: [am = p am = s]
648 {exp coef:1 coef:0} = {
649 14.195180000 0.01084500 -0.01289621
650 4.880828000 0.20883330 -0.01025198
651 2.160390000 0.03150338 0.19597810
652 0.987899000 -0.55265180 0.43579330
653 0.449517000 -0.54379970 0.39964520
654 0.187387000 -0.06669342 0.09713636
655 })
656 (type: [am = p am = s]
657 {exp coef:1 coef:0} = {
658 1.032271000 -0.04439720 -0.42986210
659 0.381171000 -0.32845630 0.00693583
660 0.065131000 1.16301000 0.97059330
661 })
662 (type: [am = p am = s]
663 {exp coef:1 coef:0} = {
664 0.026010000 1.00000000 1.00000000
665 })
666% AUGMENTING FUNCTIONS: (1d)
667 (type: [am = d]
668 {exp coef:0} = {
669 0.20000000 1.00000000
670 })
671 ]
672%
673% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
674 scandium: "6-31G**": [
675 (type: [am = s]
676 {exp coef:0} = {
677 39088.980000000 0.00180326
678 5869.792000000 0.01380769
679 1336.910000000 0.06800396
680 376.603100000 0.23470990
681 120.467900000 0.48156900
682 40.980320000 0.34456520
683 })
684 (type: [am = p am = s]
685 {exp coef:1 coef:0} = {
686 786.285200000 0.00245186 0.00403953
687 186.887000000 0.03259579 0.03122570
688 60.009350000 0.12382420 0.13498330
689 22.258830000 -0.04359890 0.34247930
690 8.885149000 -0.61771810 0.46231130
691 3.609211000 -0.44328230 0.21775240
692 })
693 (type: [am = p am = s]
694 {exp coef:1 coef:0} = {
695 29.843550000 -0.00258630 -0.00609665
696 9.542383000 0.07188424 -0.02628884
697 4.056790000 0.25032600 0.05091001
698 1.704703000 -0.29910030 0.37980970
699 0.706234000 -0.74468180 0.51708830
700 0.279536000 -0.17997760 0.18297720
701 })
702 (type: [am = p am = s]
703 {exp coef:1 coef:0} = {
704 1.065609000 0.06482978 -0.29384400
705 0.425933000 0.32537560 0.09235323
706 0.076320000 -1.17080600 0.98479300
707 })
708 (type: [am = p am = s]
709 {exp coef:1 coef:0} = {
710 0.029594000 1.00000000 1.00000000
711 })
712 (type: [am = d]
713 {exp coef:0} = {
714 11.147010000 0.08747672
715 2.821043000 0.37956350
716 0.819620000 0.71803930
717 })
718 (type: [am = d]
719 {exp coef:0} = {
720 0.221468000 1.00000000
721 })
722% AUGMENTING FUNCTIONS: (1f)
723 (type: [(am = f puream = 1)]
724 {exp coef:0} = {
725 0.80000000 1.00000000
726 })
727 ]
728%
729% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
730 titanium: "6-31G**": [
731 (type: [am = s]
732 {exp coef:0} = {
733 43152.950000000 0.00179187
734 6479.571000000 0.01372392
735 1475.675000000 0.06762830
736 415.699100000 0.23376420
737 133.000600000 0.48106960
738 45.272220000 0.34622800
739 })
740 (type: [am = p am = s]
741 {exp coef:1 coef:0} = {
742 874.682600000 0.00243101 0.00401768
743 207.978500000 0.03233027 0.03113966
744 66.879180000 0.12425200 0.13490770
745 24.873470000 -0.03903905 0.34316720
746 9.968441000 -0.61717890 0.46257600
747 4.063826000 -0.44730970 0.21546030
748 })
749 (type: [am = p am = s]
750 {exp coef:1 coef:0} = {
751 33.643630000 -0.00294036 -0.00631162
752 10.875650000 0.07163103 -0.02697638
753 4.628225000 0.25289150 0.05316847
754 1.950126000 -0.29664010 0.38455490
755 0.809452000 -0.74322150 0.51276620
756 0.320474000 -0.18535200 0.18111350
757 })
758 (type: [am = p am = s]
759 {exp coef:1 coef:0} = {
760 1.224148000 0.06351465 -0.21120700
761 0.484263000 0.31514040 0.07771998
762 0.084096000 -1.16259500 0.98982140
763 })
764 (type: [am = p am = s]
765 {exp coef:1 coef:0} = {
766 0.032036000 1.00000000 1.00000000
767 })
768 (type: [am = d]
769 {exp coef:0} = {
770 13.690850000 0.08589418
771 3.513154000 0.37846710
772 1.040434000 0.71612390
773 })
774 (type: [am = d]
775 {exp coef:0} = {
776 0.286962000 1.00000000
777 })
778% AUGMENTING FUNCTIONS: (1f)
779 (type: [(am = f puream = 1)]
780 {exp coef:0} = {
781 0.80000000 1.00000000
782 })
783 ]
784%
785% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
786 vanadium: "6-31G**": [
787 (type: [am = s]
788 {exp coef:0} = {
789 47354.330000000 0.00178451
790 7110.787000000 0.01366754
791 1619.591000000 0.06736122
792 456.337900000 0.23305520
793 146.060600000 0.48063160
794 49.757910000 0.34748020
795 })
796 (type: [am = p am = s]
797 {exp coef:1 coef:0} = {
798 968.148400000 0.00241060 0.00399500
799 230.282100000 0.03207243 0.03104061
800 74.145910000 0.12459420 0.13477470
801 27.641070000 -0.03482177 0.34372790
802 11.114750000 -0.61673740 0.46287590
803 4.543113000 -0.45098440 0.21355470
804 })
805 (type: [am = p am = s]
806 {exp coef:1 coef:0} = {
807 37.640500000 -0.00323320 -0.00649406
808 12.282380000 0.07130744 -0.02753453
809 5.233366000 0.25438200 0.05516284
810 2.208950000 -0.29338870 0.38796720
811 0.917880000 -0.74156950 0.50902580
812 0.363412000 -0.19094100 0.18038400
813 })
814 (type: [am = p am = s]
815 {exp coef:1 coef:0} = {
816 1.392781000 0.06139703 -0.18912650
817 0.543913000 0.30611300 0.08005453
818 0.091476000 -1.15489000 0.98773990
819 })
820 (type: [am = p am = s]
821 {exp coef:1 coef:0} = {
822 0.034312000 1.00000000 1.00000000
823 })
824 (type: [am = d]
825 {exp coef:0} = {
826 16.050250000 0.08599899
827 4.160063000 0.38029960
828 1.243265000 0.71276590
829 })
830 (type: [am = d]
831 {exp coef:0} = {
832 0.344277000 1.00000000
833 })
834% AUGMENTING FUNCTIONS: (1f)
835 (type: [(am = f puream = 1)]
836 {exp coef:0} = {
837 0.80000000 1.00000000
838 })
839 ]
840%
841% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
842 chromium: "6-31G**": [
843 (type: [am = s]
844 {exp coef:0} = {
845 51789.810000000 0.00177618
846 7776.849000000 0.01360476
847 1771.385000000 0.06706925
848 499.158800000 0.23231040
849 159.798200000 0.48024100
850 54.470210000 0.34876530
851 })
852 (type: [am = p am = s]
853 {exp coef:1 coef:0} = {
854 1064.328000000 0.00239967 0.00398700
855 253.213800000 0.03194886 0.03104662
856 81.609240000 0.12508680 0.13505180
857 30.481930000 -0.03221866 0.34488650
858 12.294390000 -0.61722840 0.46285710
859 5.037722000 -0.45259360 0.21104260
860 })
861 (type: [am = p am = s]
862 {exp coef:1 coef:0} = {
863 41.562910000 -0.00345422 -0.00672250
864 13.676270000 0.07218428 -0.02806471
865 5.844390000 0.25448200 0.05820028
866 2.471609000 -0.29345340 0.39169880
867 1.028308000 -0.73854550 0.50478230
868 0.407250000 -0.19471570 0.17902900
869 })
870 (type: [am = p am = s]
871 {exp coef:1 coef:0} = {
872 1.571464000 0.05892219 -0.19301000
873 0.605580000 0.29760550 0.09605620
874 0.098561000 -1.14750600 0.98176090
875 })
876 (type: [am = p am = s]
877 {exp coef:1 coef:0} = {
878 0.036459000 1.00000000 1.00000000
879 })
880 (type: [am = d]
881 {exp coef:0} = {
882 18.419300000 0.08650816
883 4.812661000 0.38266990
884 1.446447000 0.70937720
885 })
886 (type: [am = d]
887 {exp coef:0} = {
888 0.400413000 1.00000000
889 })
890% AUGMENTING FUNCTIONS: (1f)
891 (type: [(am = f puream = 1)]
892 {exp coef:0} = {
893 0.80000000 1.00000000
894 })
895 ]
896%
897% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
898 manganese: "6-31G**": [
899 (type: [am = s]
900 {exp coef:0} = {
901 56347.140000000 0.00177158
902 8460.943000000 0.01357081
903 1927.325000000 0.06690605
904 543.234300000 0.23185410
905 173.990500000 0.47990460
906 59.360050000 0.34957370
907 })
908 (type: [am = p am = s]
909 {exp coef:1 coef:0} = {
910 1165.412000000 0.00238875 0.00397732
911 277.327600000 0.03181708 0.03103112
912 89.472780000 0.12546700 0.13518940
913 33.482560000 -0.02955431 0.34573870
914 13.540370000 -0.61751600 0.46292050
915 5.557972000 -0.45444580 0.20905920
916 })
917 (type: [am = p am = s]
918 {exp coef:1 coef:0} = {
919 45.835320000 -0.00366586 -0.00688758
920 15.187770000 0.07231971 -0.02846816
921 6.500710000 0.25444860 0.06031832
922 2.751583000 -0.29103800 0.39389610
923 1.145404000 -0.73598600 0.50137690
924 0.453687000 -0.19976170 0.17922640
925 })
926 (type: [am = p am = s]
927 {exp coef:1 coef:0} = {
928 1.757999000 0.05628572 -0.50350240
929 0.667022000 0.28974910 0.23450110
930 0.105129000 -1.14065300 0.91412570
931 })
932 (type: [am = p am = s]
933 {exp coef:1 coef:0} = {
934 0.038418000 1.00000000 1.00000000
935 })
936 (type: [am = d]
937 {exp coef:0} = {
938 20.943550000 0.08672702
939 5.510486000 0.38418830
940 1.665038000 0.70690710
941 })
942 (type: [am = d]
943 {exp coef:0} = {
944 0.461733000 1.00000000
945 })
946% AUGMENTING FUNCTIONS: (1f)
947 (type: [(am = f puream = 1)]
948 {exp coef:0} = {
949 0.80000000 1.00000000
950 })
951 ]
952%
953% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
954 iron: "6-31G**": [
955 (type: [am = s]
956 {exp coef:0} = {
957 61132.620000000 0.00176611
958 9179.342000000 0.01353038
959 2090.857000000 0.06673128
960 589.247900000 0.23148230
961 188.754300000 0.47970580
962 64.446290000 0.35019760
963 })
964 (type: [am = p am = s]
965 {exp coef:1 coef:0} = {
966 1259.980000000 0.00243801 0.00402802
967 299.876100000 0.03224048 0.03144647
968 96.849170000 0.12657240 0.13683170
969 36.310200000 -0.03139902 0.34872360
970 14.729960000 -0.62075930 0.46179310
971 6.066075000 -0.45029140 0.20430580
972 })
973 (type: [am = p am = s]
974 {exp coef:1 coef:0} = {
975 50.434850000 -0.00387326 -0.00701713
976 16.839290000 0.07196598 -0.02877660
977 7.192086000 0.25565910 0.06181383
978 3.053420000 -0.28828370 0.39549460
979 1.273643000 -0.73428220 0.49890590
980 0.504091000 -0.20493530 0.17912510
981 })
982 (type: [am = p am = s]
983 {exp coef:1 coef:0} = {
984 1.950316000 0.05694869 -0.45937960
985 0.736721000 0.28829150 0.28521390
986 0.114177000 -1.13815900 0.90764850
987 })
988 (type: [am = p am = s]
989 {exp coef:1 coef:0} = {
990 0.041148000 1.00000000 1.00000000
991 })
992 (type: [am = d]
993 {exp coef:0} = {
994 23.149940000 0.08876935
995 6.122368000 0.38963190
996 1.846601000 0.70148160
997 })
998 (type: [am = d]
999 {exp coef:0} = {
1000 0.504361000 1.00000000
1001 })
1002% AUGMENTING FUNCTIONS: (1f)
1003 (type: [(am = f puream = 1)]
1004 {exp coef:0} = {
1005 0.80000000 1.00000000
1006 })
1007 ]
1008%
1009% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
1010 cobalt: "6-31G**": [
1011 (type: [am = s]
1012 {exp coef:0} = {
1013 66148.990000000 0.00175979
1014 9933.077000000 0.01348162
1015 2262.816000000 0.06649342
1016 637.915400000 0.23079390
1017 204.412200000 0.47929190
1018 69.825380000 0.35140970
1019 })
1020 (type: [am = p am = s]
1021 {exp coef:1 coef:0} = {
1022 1378.841000000 0.00237628 0.00397149
1023 328.269400000 0.03167450 0.03108174
1024 106.094600000 0.12628880 0.13574390
1025 39.832750000 -0.02584552 0.34768270
1026 16.186220000 -0.61834910 0.46263400
1027 6.667788000 -0.45670080 0.20516320
1028 })
1029 (type: [am = p am = s]
1030 {exp coef:1 coef:0} = {
1031 54.523550000 -0.00399300 -0.00729077
1032 18.297830000 0.07409663 -0.02926027
1033 7.867348000 0.25420000 0.06564150
1034 3.340534000 -0.29216570 0.40006520
1035 1.393756000 -0.73187030 0.49502360
1036 0.551326000 -0.20407840 0.17582400
1037 })
1038 (type: [am = p am = s]
1039 {exp coef:1 coef:0} = {
1040 2.151947000 0.05379843 -0.21654960
1041 0.811063000 0.27599710 0.12404880
1042 0.121017000 -1.12969200 0.97240640
1043 })
1044 (type: [am = p am = s]
1045 {exp coef:1 coef:0} = {
1046 0.043037000 1.00000000 1.00000000
1047 })
1048 (type: [am = d]
1049 {exp coef:0} = {
1050 25.593060000 0.09004748
1051 6.800990000 0.39317030
1052 2.051647000 0.69768440
1053 })
1054 (type: [am = d]
1055 {exp coef:0} = {
1056 0.555671000 1.00000000
1057 })
1058% AUGMENTING FUNCTIONS: (1f)
1059 (type: [(am = f puream = 1)]
1060 {exp coef:0} = {
1061 0.80000000 1.00000000
1062 })
1063 ]
1064%
1065% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
1066 nickel: "6-31G**": [
1067 (type: [am = s]
1068 {exp coef:0} = {
1069 71396.350000000 0.00175300
1070 10720.840000000 0.01343122
1071 2442.129000000 0.06627041
1072 688.426500000 0.23025080
1073 220.615300000 0.47901860
1074 75.393730000 0.35234440
1075 })
1076 (type: [am = p am = s]
1077 {exp coef:1 coef:0} = {
1078 1492.532000000 0.00237071 0.00396755
1079 355.401300000 0.03160566 0.03109479
1080 114.953400000 0.12663350 0.13595170
1081 43.220430000 -0.02417037 0.34851360
1082 17.597100000 -0.61877750 0.46254980
1083 7.257765000 -0.45767700 0.20351860
1084 })
1085 (type: [am = p am = s]
1086 {exp coef:1 coef:0} = {
1087 59.352610000 -0.00416200 -0.00742145
1088 20.021810000 0.07425111 -0.02953410
1089 8.614561000 0.25413600 0.06731852
1090 3.660531000 -0.29034770 0.40166600
1091 1.528111000 -0.73021210 0.49266230
1092 0.604057000 -0.20760570 0.17568930
1093 })
1094 (type: [am = p am = s]
1095 {exp coef:1 coef:0} = {
1096 2.379276000 0.05157888 -0.18876630
1097 0.885839000 0.27076110 0.10151990
1098 0.128529000 -1.12477000 0.97909060
1099 })
1100 (type: [am = p am = s]
1101 {exp coef:1 coef:0} = {
1102 0.045195000 1.00000000 1.00000000
1103 })
1104 (type: [am = d]
1105 {exp coef:0} = {
1106 28.191470000 0.09098881
1107 7.523584000 0.39582080
1108 2.271228000 0.69471540
1109 })
1110 (type: [am = d]
1111 {exp coef:0} = {
1112 0.611603000 1.00000000
1113 })
1114% AUGMENTING FUNCTIONS: (1f)
1115 (type: [(am = f puream = 1)]
1116 {exp coef:0} = {
1117 0.80000000 1.00000000
1118 })
1119 ]
1120%
1121% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
1122 copper: "6-31G**": [
1123 (type: [am = s]
1124 {exp coef:0} = {
1125 76794.380000000 0.00174816
1126 11530.700000000 0.01339602
1127 2626.575000000 0.06610885
1128 740.490300000 0.22982650
1129 237.352800000 0.47876750
1130 81.158180000 0.35307390
1131 })
1132 (type: [am = p am = s]
1133 {exp coef:1 coef:0} = {
1134 1610.814000000 0.00236405 0.00396331
1135 383.636700000 0.03153635 0.03110223
1136 124.173300000 0.12694520 0.13613500
1137 46.746780000 -0.02262840 0.34929140
1138 19.065690000 -0.61920800 0.46247800
1139 7.871567000 -0.45853930 0.20201020
1140 })
1141 (type: [am = p am = s]
1142 {exp coef:1 coef:0} = {
1143 64.457320000 -0.00433108 -0.00752373
1144 21.852120000 0.07412307 -0.02975687
1145 9.405343000 0.25421080 0.06849654
1146 3.999168000 -0.28748430 0.40271410
1147 1.670297000 -0.72914360 0.49084900
1148 0.659627000 -0.21139510 0.17592680
1149 })
1150 (type: [am = p am = s]
1151 {exp coef:1 coef:0} = {
1152 2.600088000 0.05027577 -0.17029110
1153 0.963094000 0.26500400 0.09310133
1154 0.136161000 -1.12015500 0.98143360
1155 })
1156 (type: [am = p am = s]
1157 {exp coef:1 coef:0} = {
1158 0.047332000 1.00000000 1.00000000
1159 })
1160 (type: [am = d]
1161 {exp coef:0} = {
1162 30.853410000 0.09199905
1163 8.264985000 0.39850210
1164 2.495332000 0.69178970
1165 })
1166 (type: [am = d]
1167 {exp coef:0} = {
1168 0.667658000 1.00000000
1169 })
1170% AUGMENTING FUNCTIONS: (1f)
1171 (type: [(am = f puream = 1)]
1172 {exp coef:0} = {
1173 0.80000000 1.00000000
1174 })
1175 ]
1176%
1177% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
1178 zinc: "6-31G**": [
1179 (type: [am = s]
1180 {exp coef:0} = {
1181 82400.940000000 0.00174333
1182 12372.550000000 0.01335966
1183 2818.351000000 0.06594365
1184 794.571700000 0.22941510
1185 254.723200000 0.47854530
1186 87.138800000 0.35377530
1187 })
1188 (type: [am = p am = s]
1189 {exp coef:1 coef:0} = {
1190 1732.569000000 0.00236146 0.00396313
1191 412.714900000 0.03150177 0.03113411
1192 133.678000000 0.12727740 0.13639310
1193 50.385850000 -0.02145928 0.35012660
1194 20.583580000 -0.61976520 0.46231790
1195 8.505940000 -0.45901800 0.20049950
1196 })
1197 (type: [am = p am = s]
1198 {exp coef:1 coef:0} = {
1199 69.364920000 -0.00444010 -0.00768926
1200 23.620820000 0.07505253 -0.02997982
1201 10.184710000 0.25331110 0.07082411
1202 4.334082000 -0.28818970 0.40461410
1203 1.810918000 -0.72670520 0.48823250
1204 0.714841000 -0.21334390 0.17519700
1205 })
1206 (type: [am = p am = s]
1207 {exp coef:1 coef:0} = {
1208 2.823842000 0.04898543 -0.15867630
1209 1.039543000 0.25927930 0.08379327
1210 0.143264000 -1.11571100 0.98405470
1211 })
1212 (type: [am = p am = s]
1213 {exp coef:1 coef:0} = {
1214 0.049296000 1.00000000 1.00000000
1215 })
1216 (type: [am = d]
1217 {exp coef:0} = {
1218 33.707640000 0.09262648
1219 9.061106000 0.40029800
1220 2.738383000 0.68966080
1221 })
1222 (type: [am = d]
1223 {exp coef:0} = {
1224 0.730294000 1.00000000
1225 })
1226% AUGMENTING FUNCTIONS: (1f)
1227 (type: [(am = f puream = 1)]
1228 {exp coef:0} = {
1229 0.80000000 1.00000000
1230 })
1231 ]
1232)
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