source: ThirdParty/mpqc_open/lib/basis/6-311gS.kv@ e9f307

Candidate_v1.7.0 stable
Last change on this file since e9f307 was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 38.7 KB
RevLine 
[0b990d]1%BASIS "6-311G*" SPHERICAL
2basis:(
3%Elements References
4%-------- ----------
5%H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
6% J. Chem. Phys. 72, 650 (1980)
7%Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
8%K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
9% J. Chem. Phys. 107, 5016 (1997).
10%Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
11% R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
12%I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
13% 103, 1878 (1995)
14%Elements References
15%-------- ----------
16%Li - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72,
17% 650 (1980).
18%K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss
19% and L. Radom, J. Chem. Phys. 107, 5016
20% (1997).
21%Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, R. C.
22% Binning, Jr., L. Radom, J. Chem. Phys. 103, 6104 (1995)
23%
24%
25% BASIS SET: (5s) -> [3s]
26 hydrogen: "6-311G*": [
27 (type: [am = s]
28 {exp coef:0} = {
29 33.865000000 0.02549380
30 5.094790000 0.19037300
31 1.158790000 0.85216100
32 })
33 (type: [am = s]
34 {exp coef:0} = {
35 0.325840000 1.00000000
36 })
37 (type: [am = s]
38 {exp coef:0} = {
39 0.102741000 1.00000000
40 })
41 ]
42%
43% BASIS SET: (5s) -> [3s]
44 helium: "6-311G*": [
45 (type: [am = s]
46 {exp coef:0} = {
47 98.124300000 0.02874520
48 14.768900000 0.20806100
49 3.318830000 0.83763500
50 })
51 (type: [am = s]
52 {exp coef:0} = {
53 0.874047000 1.00000000
54 })
55 (type: [am = s]
56 {exp coef:0} = {
57 0.244564000 1.00000000
58 })
59 ]
60%
61% BASIS SET: (11s,5p) -> [4s,3p]
62 lithium: "6-311G*": [
63 (type: [am = s]
64 {exp coef:0} = {
65 900.460000000 0.00228704
66 134.433000000 0.01763500
67 30.436500000 0.08734340
68 8.626390000 0.28097700
69 2.483320000 0.65874100
70 0.303179000 0.11871200
71 })
72 (type: [am = p am = s]
73 {exp coef:1 coef:0} = {
74 4.868900000 0.09332930 0.03276610
75 0.856924000 0.94304500 0.15979200
76 0.243227000 -0.00279827 0.88566700
77 })
78 (type: [am = p am = s]
79 {exp coef:1 coef:0} = {
80 0.063507000 1.00000000 1.00000000
81 })
82 (type: [am = p am = s]
83 {exp coef:1 coef:0} = {
84 0.024368300 1.00000000 1.00000000
85 })
86% AUGMENTING FUNCTIONS: (1d)
87 (type: [(am = d puream = 1)]
88 {exp coef:0} = {
89 0.20000000 1.00000000
90 })
91 ]
92%
93% BASIS SET: (11s,5p) -> [4s,3p]
94 beryllium: "6-311G*": [
95 (type: [am = s]
96 {exp coef:0} = {
97 1682.800000000 0.00228574
98 251.715000000 0.01759380
99 57.411600000 0.08633150
100 16.517100000 0.28183500
101 4.853640000 0.64059400
102 0.626863000 0.14446700
103 })
104 (type: [am = p am = s]
105 {exp coef:1 coef:0} = {
106 8.309380000 0.10862100 0.03613440
107 1.740750000 0.92730100 0.21695800
108 0.485816000 -0.00297169 0.84183900
109 })
110 (type: [am = p am = s]
111 {exp coef:1 coef:0} = {
112 0.163613000 1.00000000 1.00000000
113 })
114 (type: [am = p am = s]
115 {exp coef:1 coef:0} = {
116 0.056728500 1.00000000 1.00000000
117 })
118% AUGMENTING FUNCTIONS: (1d)
119 (type: [(am = d puream = 1)]
120 {exp coef:0} = {
121 0.25500000 1.00000000
122 })
123 ]
124%
125% BASIS SET: (11s,5p) -> [4s,3p]
126 boron: "6-311G*": [
127 (type: [am = s]
128 {exp coef:0} = {
129 2858.890000000 0.00215375
130 428.140000000 0.01658230
131 97.528200000 0.08218700
132 27.969300000 0.27661800
133 8.215770000 0.62931600
134 1.112780000 0.17377000
135 })
136 (type: [am = p am = s]
137 {exp coef:1 coef:0} = {
138 13.241500000 0.11744300 0.04181000
139 3.001660000 0.91800200 0.23657500
140 0.912856000 -0.00265105 0.81621400
141 })
142 (type: [am = p am = s]
143 {exp coef:1 coef:0} = {
144 0.315454000 1.00000000 1.00000000
145 })
146 (type: [am = p am = s]
147 {exp coef:1 coef:0} = {
148 0.098856300 1.00000000 1.00000000
149 })
150% AUGMENTING FUNCTIONS: (1d)
151 (type: [(am = d puream = 1)]
152 {exp coef:0} = {
153 0.40100000 1.00000000
154 })
155 ]
156%
157% BASIS SET: (11s,5p) -> [4s,3p]
158 carbon: "6-311G*": [
159 (type: [am = s]
160 {exp coef:0} = {
161 4563.240000000 0.00196665
162 682.024000000 0.01523060
163 154.973000000 0.07612690
164 44.455300000 0.26080100
165 13.029000000 0.61646200
166 1.827730000 0.22100600
167 })
168 (type: [am = p am = s]
169 {exp coef:1 coef:0} = {
170 20.964200000 0.11466000 0.04024870
171 4.803310000 0.91999900 0.23759400
172 1.459330000 -0.00303068 0.81585400
173 })
174 (type: [am = p am = s]
175 {exp coef:1 coef:0} = {
176 0.483456000 1.00000000 1.00000000
177 })
178 (type: [am = p am = s]
179 {exp coef:1 coef:0} = {
180 0.145585000 1.00000000 1.00000000
181 })
182% AUGMENTING FUNCTIONS: (1d)
183 (type: [(am = d puream = 1)]
184 {exp coef:0} = {
185 0.62600000 1.00000000
186 })
187 ]
188%
189% BASIS SET: (11s,5p) -> [4s,3p]
190 nitrogen: "6-311G*": [
191 (type: [am = s]
192 {exp coef:0} = {
193 6293.480000000 0.00196979
194 949.044000000 0.01496130
195 218.776000000 0.07350060
196 63.691600000 0.24893700
197 18.828200000 0.60246000
198 2.720230000 0.25620200
199 })
200 (type: [am = p am = s]
201 {exp coef:1 coef:0} = {
202 30.633100000 0.11190600 0.03831190
203 7.026140000 0.92166600 0.23740300
204 2.112050000 -0.00256919 0.81759200
205 })
206 (type: [am = p am = s]
207 {exp coef:1 coef:0} = {
208 0.684009000 1.00000000 1.00000000
209 })
210 (type: [am = p am = s]
211 {exp coef:1 coef:0} = {
212 0.200878000 1.00000000 1.00000000
213 })
214% AUGMENTING FUNCTIONS: (1d)
215 (type: [(am = d puream = 1)]
216 {exp coef:0} = {
217 0.91300000 1.00000000
218 })
219 ]
220%
221% BASIS SET: (11s,5p) -> [4s,3p]
222 oxygen: "6-311G*": [
223 (type: [am = s]
224 {exp coef:0} = {
225 8588.500000000 0.00189515
226 1297.230000000 0.01438590
227 299.296000000 0.07073200
228 87.377100000 0.24000100
229 25.678900000 0.59479700
230 3.740040000 0.28080200
231 })
232 (type: [am = p am = s]
233 {exp coef:1 coef:0} = {
234 42.117500000 0.11388900 0.03651140
235 9.628370000 0.92081100 0.23715300
236 2.853320000 -0.00327447 0.81970200
237 })
238 (type: [am = p am = s]
239 {exp coef:1 coef:0} = {
240 0.905661000 1.00000000 1.00000000
241 })
242 (type: [am = p am = s]
243 {exp coef:1 coef:0} = {
244 0.255611000 1.00000000 1.00000000
245 })
246% AUGMENTING FUNCTIONS: (1d)
247 (type: [(am = d puream = 1)]
248 {exp coef:0} = {
249 1.29200000 1.00000000
250 })
251 ]
252%
253% BASIS SET: (11s,5p) -> [4s,3p]
254 fluorine: "6-311G*": [
255 (type: [am = s]
256 {exp coef:0} = {
257 11427.100000000 0.00180093
258 1722.350000000 0.01374190
259 395.746000000 0.06813340
260 115.139000000 0.23332500
261 33.602600000 0.58908600
262 4.919010000 0.29950500
263 })
264 (type: [am = p am = s]
265 {exp coef:1 coef:0} = {
266 55.444100000 0.11453600 0.03546090
267 12.632300000 0.92051200 0.23745100
268 3.717560000 -0.00337804 0.82045800
269 })
270 (type: [am = p am = s]
271 {exp coef:1 coef:0} = {
272 1.165450000 1.00000000 1.00000000
273 })
274 (type: [am = p am = s]
275 {exp coef:1 coef:0} = {
276 0.321892000 1.00000000 1.00000000
277 })
278% AUGMENTING FUNCTIONS: (1d)
279 (type: [(am = d puream = 1)]
280 {exp coef:0} = {
281 1.75000000 1.00000000
282 })
283 ]
284%
285% BASIS SET: (11s,5p) -> [4s,3p]
286 neon: "6-311G*": [
287 (type: [am = s]
288 {exp coef:0} = {
289 13995.700000000 0.00183276
290 2117.100000000 0.01388270
291 490.425000000 0.06806870
292 143.833000000 0.23132800
293 41.926500000 0.58589000
294 6.156840000 0.30588300
295 })
296 (type: [am = p am = s]
297 {exp coef:1 coef:0} = {
298 69.121100000 0.11914900 0.03565740
299 15.835000000 0.91737500 0.23947700
300 4.673260000 -0.00405839 0.81846100
301 })
302 (type: [am = p am = s]
303 {exp coef:1 coef:0} = {
304 1.457560000 1.00000000 1.00000000
305 })
306 (type: [am = p am = s]
307 {exp coef:1 coef:0} = {
308 0.397057000 1.00000000 1.00000000
309 })
310% AUGMENTING FUNCTIONS: (1d)
311 (type: [(am = d puream = 1)]
312 {exp coef:0} = {
313 2.30400000 1.00000000
314 })
315 ]
316%
317% BASIS SET: (12s,9p) -> [6s,5p]
318 sodium: "6-311G*": [
319 (type: [am = s]
320 {exp coef:0} = {
321 36166.400000000 0.00103200
322 5372.580000000 0.00807100
323 1213.210000000 0.04212900
324 339.623000000 0.16978900
325 109.553000000 0.51462100
326 38.777300000 0.37981700
327 })
328 (type: [am = s]
329 {exp coef:0} = {
330 38.777300000 0.37476200
331 14.575900000 0.57576900
332 5.269930000 0.11293300
333 })
334 (type: [am = s]
335 {exp coef:0} = {
336 1.827770000 1.00000000
337 })
338 (type: [am = s]
339 {exp coef:0} = {
340 0.619948000 1.00000000
341 })
342 (type: [am = s]
343 {exp coef:0} = {
344 0.057240000 1.00000000
345 })
346 (type: [am = s]
347 {exp coef:0} = {
348 0.024048000 1.00000000
349 })
350 (type: [am = p]
351 {exp coef:0} = {
352 144.645000000 0.01148500
353 33.907400000 0.08238300
354 10.628500000 0.31965800
355 3.823890000 0.70129500
356 })
357 (type: [am = p]
358 {exp coef:0} = {
359 1.444290000 0.63850600
360 0.552621000 0.42536500
361 })
362 (type: [am = p]
363 {exp coef:0} = {
364 0.188720000 1.00000000
365 })
366 (type: [am = p]
367 {exp coef:0} = {
368 0.046501000 1.00000000
369 })
370 (type: [am = p]
371 {exp coef:0} = {
372 0.016285000 1.00000000
373 })
374% AUGMENTING FUNCTIONS: (1d)
375 (type: [(am = d puream = 1)]
376 {exp coef:0} = {
377 0.17500000 1.00000000
378 })
379 ]
380%
381% BASIS SET: (12s,9p) -> [6s,5p]
382 magnesium: "6-311G*": [
383 (type: [am = s]
384 {exp coef:0} = {
385 43866.500000000 0.00091800
386 6605.370000000 0.00704700
387 1513.260000000 0.03594100
388 432.317000000 0.14146100
389 142.149000000 0.42676400
390 51.398300000 0.49797500
391 })
392 (type: [am = s]
393 {exp coef:0} = {
394 51.398300000 0.25135500
395 19.919600000 0.61867100
396 8.024740000 0.18841700
397 })
398 (type: [am = s]
399 {exp coef:0} = {
400 2.508170000 1.00000000
401 })
402 (type: [am = s]
403 {exp coef:0} = {
404 0.871531000 1.00000000
405 })
406 (type: [am = s]
407 {exp coef:0} = {
408 0.108188000 1.00000000
409 })
410 (type: [am = s]
411 {exp coef:0} = {
412 0.040130000 1.00000000
413 })
414 (type: [am = p]
415 {exp coef:0} = {
416 193.854000000 0.01018800
417 45.442000000 0.07536000
418 14.186400000 0.30741900
419 5.057510000 0.71757500
420 })
421 (type: [am = p]
422 {exp coef:0} = {
423 1.888610000 0.66733900
424 0.722652000 0.39464900
425 })
426 (type: [am = p]
427 {exp coef:0} = {
428 0.236417000 1.00000000
429 })
430 (type: [am = p]
431 {exp coef:0} = {
432 0.093358000 1.00000000
433 })
434 (type: [am = p]
435 {exp coef:0} = {
436 0.034809000 1.00000000
437 })
438% AUGMENTING FUNCTIONS: (1d)
439 (type: [(am = d puream = 1)]
440 {exp coef:0} = {
441 0.17500000 1.00000000
442 })
443 ]
444%
445% BASIS SET: (12s,9p) -> [6s,5p]
446 aluminum: "6-311G*": [
447 (type: [am = s]
448 {exp coef:0} = {
449 54866.489000000 0.00083900
450 8211.766500000 0.00652700
451 1866.176100000 0.03366600
452 531.129340000 0.13290200
453 175.117970000 0.40126600
454 64.005500000 0.53133800
455 })
456 (type: [am = s]
457 {exp coef:0} = {
458 64.005500000 0.20230500
459 25.292507000 0.62479000
460 10.534910000 0.22743900
461 })
462 (type: [am = s]
463 {exp coef:0} = {
464 3.206711000 1.00000000
465 })
466 (type: [am = s]
467 {exp coef:0} = {
468 1.152555000 1.00000000
469 })
470 (type: [am = s]
471 {exp coef:0} = {
472 0.176678000 1.00000000
473 })
474 (type: [am = s]
475 {exp coef:0} = {
476 0.065237000 1.00000000
477 })
478 (type: [am = p]
479 {exp coef:0} = {
480 259.283620000 0.00944800
481 61.076870000 0.07097400
482 19.303237000 0.29563600
483 7.010882000 0.72821900
484 })
485 (type: [am = p]
486 {exp coef:0} = {
487 2.673865000 0.64446700
488 1.036596000 0.41741300
489 })
490 (type: [am = p]
491 {exp coef:0} = {
492 0.316819000 1.00000000
493 })
494 (type: [am = p]
495 {exp coef:0} = {
496 0.114257000 1.00000000
497 })
498 (type: [am = p]
499 {exp coef:0} = {
500 0.041397000 1.00000000
501 })
502% AUGMENTING FUNCTIONS: (1d)
503 (type: [(am = d puream = 1)]
504 {exp coef:0} = {
505 0.32500000 1.00000000
506 })
507 ]
508%
509% BASIS SET: (12s,9p) -> [6s,5p]
510 silicon: "6-311G*": [
511 (type: [am = s]
512 {exp coef:0} = {
513 69379.230000000 0.00075700
514 10354.940000000 0.00593200
515 2333.879600000 0.03108800
516 657.142950000 0.12496700
517 214.301130000 0.38689700
518 77.629168000 0.55488800
519 })
520 (type: [am = s]
521 {exp coef:0} = {
522 77.629168000 0.17788100
523 30.630807000 0.62776500
524 12.801295000 0.24762300
525 })
526 (type: [am = s]
527 {exp coef:0} = {
528 3.926866000 1.00000000
529 })
530 (type: [am = s]
531 {exp coef:0} = {
532 1.452343000 1.00000000
533 })
534 (type: [am = s]
535 {exp coef:0} = {
536 0.256234000 1.00000000
537 })
538 (type: [am = s]
539 {exp coef:0} = {
540 0.094279000 1.00000000
541 })
542 (type: [am = p]
543 {exp coef:0} = {
544 335.483190000 0.00886600
545 78.900366000 0.06829900
546 24.988150000 0.29095800
547 9.219711000 0.73211700
548 })
549 (type: [am = p]
550 {exp coef:0} = {
551 3.621140000 0.61987900
552 1.451310000 0.43914800
553 })
554 (type: [am = p]
555 {exp coef:0} = {
556 0.504977000 1.00000000
557 })
558 (type: [am = p]
559 {exp coef:0} = {
560 0.186317000 1.00000000
561 })
562 (type: [am = p]
563 {exp coef:0} = {
564 0.065432000 1.00000000
565 })
566% AUGMENTING FUNCTIONS: (1d)
567 (type: [(am = d puream = 1)]
568 {exp coef:0} = {
569 0.45000000 1.00000000
570 })
571 ]
572%
573% BASIS SET: (12s,9p) -> [6s,5p]
574 phosphorus: "6-311G*": [
575 (type: [am = s]
576 {exp coef:0} = {
577 77492.400000000 0.00078100
578 11605.800000000 0.00606800
579 2645.960000000 0.03116000
580 754.976000000 0.12343100
581 248.755000000 0.37820900
582 91.156500000 0.56326200
583 })
584 (type: [am = s]
585 {exp coef:0} = {
586 91.156500000 0.16025500
587 36.225700000 0.62764700
588 15.211300000 0.26384900
589 })
590 (type: [am = s]
591 {exp coef:0} = {
592 4.794170000 1.00000000
593 })
594 (type: [am = s]
595 {exp coef:0} = {
596 1.807930000 1.00000000
597 })
598 (type: [am = s]
599 {exp coef:0} = {
600 0.356816000 1.00000000
601 })
602 (type: [am = s]
603 {exp coef:0} = {
604 0.114783000 1.00000000
605 })
606 (type: [am = p]
607 {exp coef:0} = {
608 384.843000000 0.00920600
609 90.552100000 0.06987400
610 29.133900000 0.29247000
611 10.886200000 0.72810300
612 })
613 (type: [am = p]
614 {exp coef:0} = {
615 4.352590000 0.62834900
616 1.777060000 0.42804400
617 })
618 (type: [am = p]
619 {exp coef:0} = {
620 0.697005000 1.00000000
621 })
622 (type: [am = p]
623 {exp coef:0} = {
624 0.253532000 1.00000000
625 })
626 (type: [am = p]
627 {exp coef:0} = {
628 0.068493000 1.00000000
629 })
630% AUGMENTING FUNCTIONS: (1d)
631 (type: [(am = d puream = 1)]
632 {exp coef:0} = {
633 0.55000000 1.00000000
634 })
635 ]
636%
637% BASIS SET: (12s,9p) -> [6s,5p]
638 sulfur: "6-311G*": [
639 (type: [am = s]
640 {exp coef:0} = {
641 93413.400000000 0.00074300
642 13961.700000000 0.00579300
643 3169.910000000 0.02995400
644 902.456000000 0.11902800
645 297.158000000 0.36843200
646 108.702000000 0.57729900
647 })
648 (type: [am = s]
649 {exp coef:0} = {
650 108.702000000 0.14318600
651 43.155300000 0.62446500
652 18.107900000 0.28336600
653 })
654 (type: [am = s]
655 {exp coef:0} = {
656 5.560090000 1.00000000
657 })
658 (type: [am = s]
659 {exp coef:0} = {
660 2.131830000 1.00000000
661 })
662 (type: [am = s]
663 {exp coef:0} = {
664 0.420403000 1.00000000
665 })
666 (type: [am = s]
667 {exp coef:0} = {
668 0.136045000 1.00000000
669 })
670 (type: [am = p]
671 {exp coef:0} = {
672 495.040000000 0.00830900
673 117.221000000 0.06402400
674 37.774900000 0.27761400
675 14.058400000 0.74507600
676 })
677 (type: [am = p]
678 {exp coef:0} = {
679 5.565740000 0.61371200
680 2.262970000 0.44381800
681 })
682 (type: [am = p]
683 {exp coef:0} = {
684 0.807994000 1.00000000
685 })
686 (type: [am = p]
687 {exp coef:0} = {
688 0.277460000 1.00000000
689 })
690 (type: [am = p]
691 {exp coef:0} = {
692 0.077141000 1.00000000
693 })
694% AUGMENTING FUNCTIONS: (1d)
695 (type: [(am = d puream = 1)]
696 {exp coef:0} = {
697 0.65000000 1.00000000
698 })
699 ]
700%
701% BASIS SET: (12s,9p) -> [6s,5p]
702 chlorine: "6-311G*": [
703 (type: [am = s]
704 {exp coef:0} = {
705 105819.000000000 0.00073800
706 15872.000000000 0.00571800
707 3619.650000000 0.02949500
708 1030.800000000 0.11728600
709 339.908000000 0.36294900
710 124.538000000 0.58414900
711 })
712 (type: [am = s]
713 {exp coef:0} = {
714 124.538000000 0.13417700
715 49.513500000 0.62425000
716 20.805600000 0.29175600
717 })
718 (type: [am = s]
719 {exp coef:0} = {
720 6.583460000 1.00000000
721 })
722 (type: [am = s]
723 {exp coef:0} = {
724 2.564680000 1.00000000
725 })
726 (type: [am = s]
727 {exp coef:0} = {
728 0.559763000 1.00000000
729 })
730 (type: [am = s]
731 {exp coef:0} = {
732 0.183273000 1.00000000
733 })
734 (type: [am = p]
735 {exp coef:0} = {
736 589.776000000 0.00239100
737 139.849000000 0.01850400
738 45.141300000 0.08137700
739 16.873300000 0.22155200
740 6.741100000 0.77256900
741 })
742 (type: [am = p]
743 {exp coef:0} = {
744 6.741100000 -1.57224400
745 2.771520000 0.99238900
746 })
747 (type: [am = p]
748 {exp coef:0} = {
749 1.023870000 1.00000000
750 })
751 (type: [am = p]
752 {exp coef:0} = {
753 0.381368000 1.00000000
754 })
755 (type: [am = p]
756 {exp coef:0} = {
757 0.109437000 1.00000000
758 })
759% AUGMENTING FUNCTIONS: (1d)
760 (type: [(am = d puream = 1)]
761 {exp coef:0} = {
762 0.75000000 1.00000000
763 })
764 ]
765%
766% BASIS SET: (12s,9p) -> [6s,5p]
767 argon: "6-311G*": [
768 (type: [am = s]
769 {exp coef:0} = {
770 118022.380000000 0.00074700
771 17683.541000000 0.00579000
772 4027.765700000 0.02991900
773 1145.397700000 0.11920600
774 377.163750000 0.36902800
775 138.159690000 0.57645900
776 })
777 (type: [am = s]
778 {exp coef:0} = {
779 138.159690000 0.14392700
780 54.989117000 0.62293800
781 23.170667000 0.28396400
782 })
783 (type: [am = s]
784 {exp coef:0} = {
785 7.377860000 1.00000000
786 })
787 (type: [am = s]
788 {exp coef:0} = {
789 2.923688000 1.00000000
790 })
791 (type: [am = s]
792 {exp coef:0} = {
793 0.650405000 1.00000000
794 })
795 (type: [am = s]
796 {exp coef:0} = {
797 0.232825000 1.00000000
798 })
799 (type: [am = p]
800 {exp coef:0} = {
801 663.062010000 0.00308200
802 157.092810000 0.02416500
803 50.231100000 0.10822300
804 18.635345000 0.29419200
805 7.446537000 0.68786200
806 })
807 (type: [am = p]
808 {exp coef:0} = {
809 7.446537000 -0.12144820
810 3.095698000 0.16323700
811 })
812 (type: [am = p]
813 {exp coef:0} = {
814 1.106463000 1.00000000
815 })
816 (type: [am = p]
817 {exp coef:0} = {
818 0.415601000 1.00000000
819 })
820 (type: [am = p]
821 {exp coef:0} = {
822 0.145449000 1.00000000
823 })
824% AUGMENTING FUNCTIONS: (1d)
825 (type: [(am = d puream = 1)]
826 {exp coef:0} = {
827 0.85000000 1.00000000
828 })
829 ]
830%
831% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
832 potassium: "6-311G*": [
833 (type: [am = s]
834 {exp coef:0} = {
835 182594.000000000 0.00022775
836 27369.000000000 0.00176640
837 6229.170000000 0.00919497
838 1764.580000000 0.03745510
839 577.051000000 0.12204500
840 210.249000000 0.29899000
841 })
842 (type: [am = s]
843 {exp coef:0} = {
844 82.617800000 0.40514700
845 33.233200000 0.29253200
846 })
847 (type: [am = s]
848 {exp coef:0} = {
849 8.106490000 1.00000000
850 })
851 (type: [am = s]
852 {exp coef:0} = {
853 3.334030000 1.00000000
854 })
855 (type: [am = s]
856 {exp coef:0} = {
857 0.845544000 1.00000000
858 })
859 (type: [am = s]
860 {exp coef:0} = {
861 0.328216000 1.00000000
862 })
863 (type: [am = s]
864 {exp coef:0} = {
865 0.036403500 1.00000000
866 })
867 (type: [am = s]
868 {exp coef:0} = {
869 0.017646300 1.00000000
870 })
871 (type: [am = p]
872 {exp coef:0} = {
873 891.054000000 0.00218429
874 211.016000000 0.01758910
875 67.671400000 0.08177750
876 })
877 (type: [am = p]
878 {exp coef:0} = {
879 25.271500000 0.24565600
880 10.139000000 0.43398400
881 4.201860000 0.36237700
882 })
883 (type: [am = p]
884 {exp coef:0} = {
885 1.625070000 1.00000000
886 })
887 (type: [am = p]
888 {exp coef:0} = {
889 0.643770000 1.00000000
890 })
891 (type: [am = p]
892 {exp coef:0} = {
893 0.246130000 1.00000000
894 })
895 (type: [am = p]
896 {exp coef:0} = {
897 0.045440000 1.00000000
898 })
899 (type: [am = p]
900 {exp coef:0} = {
901 0.016160000 1.00000000
902 })
903 (type: [(am = d puream = 1)]
904 {exp coef:0} = {
905 13.370000000 0.03160160
906 3.421000000 0.15687900
907 1.063000000 0.39058200
908 })
909% AUGMENTING FUNCTIONS: (1d)
910 (type: [(am = d puream = 1)]
911 {exp coef:0} = {
912 0.22900000 1.00000000
913 })
914 ]
915%
916% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
917 calcium: "6-311G*": [
918 (type: [am = s]
919 {exp coef:0} = {
920 202699.000000000 0.00022296
921 30382.500000000 0.00172932
922 6915.080000000 0.00900226
923 1959.020000000 0.03666990
924 640.936000000 0.11941000
925 233.977000000 0.29182500
926 })
927 (type: [am = s]
928 {exp coef:0} = {
929 92.289200000 0.40441500
930 37.254500000 0.29631300
931 })
932 (type: [am = s]
933 {exp coef:0} = {
934 9.131980000 1.00000000
935 })
936 (type: [am = s]
937 {exp coef:0} = {
938 3.817790000 1.00000000
939 })
940 (type: [am = s]
941 {exp coef:0} = {
942 1.049350000 1.00000000
943 })
944 (type: [am = s]
945 {exp coef:0} = {
946 0.428660000 1.00000000
947 })
948 (type: [am = s]
949 {exp coef:0} = {
950 0.062822600 1.00000000
951 })
952 (type: [am = s]
953 {exp coef:0} = {
954 0.026016200 1.00000000
955 })
956 (type: [am = p]
957 {exp coef:0} = {
958 1019.760000000 0.00205986
959 241.596000000 0.01665010
960 77.637000000 0.07776460
961 })
962 (type: [am = p]
963 {exp coef:0} = {
964 29.115400000 0.24180600
965 11.762600000 0.43257800
966 4.922890000 0.36732500
967 })
968 (type: [am = p]
969 {exp coef:0} = {
970 1.906450000 1.00000000
971 })
972 (type: [am = p]
973 {exp coef:0} = {
974 0.736900000 1.00000000
975 })
976 (type: [am = p]
977 {exp coef:0} = {
978 0.276420000 1.00000000
979 })
980 (type: [am = p]
981 {exp coef:0} = {
982 0.060270000 1.00000000
983 })
984 (type: [am = p]
985 {exp coef:0} = {
986 0.017910000 1.00000000
987 })
988 (type: [(am = d puream = 1)]
989 {exp coef:0} = {
990 15.080000000 0.03689470
991 3.926000000 0.17782000
992 1.233000000 0.42551300
993 })
994% AUGMENTING FUNCTIONS: (1d)
995 (type: [(am = d puream = 1)]
996 {exp coef:0} = {
997 0.26000000 1.00000000
998 })
999 ]
1000%
1001% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
1002 gallium: "6-311G*": [
1003 (type: [am = s]
1004 {exp coef:0} = {
1005 333800.000000000 0.00083805
1006 50100.000000000 0.00624660
1007 11510.000000000 0.03202800
1008 3292.000000000 0.12709000
1009 1089.000000000 0.39092000
1010 401.000000000 0.54643000
1011 })
1012 (type: [am = s]
1013 {exp coef:0} = {
1014 401.000000000 0.18078000
1015 159.300000000 0.62239000
1016 67.590000000 0.24953000
1017 })
1018 (type: [am = s]
1019 {exp coef:0} = {
1020 24.890000000 1.00000000
1021 })
1022 (type: [am = s]
1023 {exp coef:0} = {
1024 10.680000000 1.00000000
1025 })
1026 (type: [am = s]
1027 {exp coef:0} = {
1028 3.386000000 1.00000000
1029 })
1030 (type: [am = s]
1031 {exp coef:0} = {
1032 1.331000000 1.00000000
1033 })
1034 (type: [am = s]
1035 {exp coef:0} = {
1036 0.185300000 1.00000000
1037 })
1038 (type: [am = s]
1039 {exp coef:0} = {
1040 0.066210000 1.00000000
1041 })
1042 (type: [am = p]
1043 {exp coef:0} = {
1044 2181.000000000 0.02256500
1045 515.400000000 0.18363000
1046 164.800000000 0.85984000
1047 })
1048 (type: [am = p]
1049 {exp coef:0} = {
1050 61.400000000 0.34345000
1051 24.980000000 0.50561000
1052 10.440000000 0.26224000
1053 })
1054 (type: [am = p]
1055 {exp coef:0} = {
1056 10.440000000 0.06413000
1057 5.589000000 0.37884000
1058 2.517000000 0.61669000
1059 })
1060 (type: [am = p]
1061 {exp coef:0} = {
1062 1.053000000 1.00000000
1063 })
1064 (type: [am = p]
1065 {exp coef:0} = {
1066 0.291500000 1.00000000
1067 })
1068 (type: [am = p]
1069 {exp coef:0} = {
1070 0.121000000 1.00000000
1071 })
1072 (type: [am = p]
1073 {exp coef:0} = {
1074 0.039900000 1.00000000
1075 })
1076 (type: [(am = d puream = 1)]
1077 {exp coef:0} = {
1078 67.140000000 0.03095700
1079 18.940000000 0.17480000
1080 6.426000000 0.44346000
1081 2.190000000 0.56702000
1082 })
1083 (type: [(am = d puream = 1)]
1084 {exp coef:0} = {
1085 0.672500000 1.00000000
1086 })
1087% AUGMENTING FUNCTIONS: (1d)
1088 (type: [(am = d puream = 1)]
1089 {exp coef:0} = {
1090 0.16900000 1.00000000
1091 })
1092 ]
1093%
1094% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
1095 germanium: "6-311G*": [
1096 (type: [am = s]
1097 {exp coef:0} = {
1098 357500.000000000 0.00083898
1099 53670.000000000 0.00626350
1100 12300.000000000 0.03203600
1101 3512.000000000 0.12751000
1102 1161.000000000 0.39165000
1103 428.000000000 0.54528000
1104 })
1105 (type: [am = s]
1106 {exp coef:0} = {
1107 428.000000000 0.18160000
1108 170.000000000 0.62248000
1109 72.060000000 0.24872000
1110 })
1111 (type: [am = s]
1112 {exp coef:0} = {
1113 26.690000000 1.00000000
1114 })
1115 (type: [am = s]
1116 {exp coef:0} = {
1117 11.500000000 1.00000000
1118 })
1119 (type: [am = s]
1120 {exp coef:0} = {
1121 3.742000000 1.00000000
1122 })
1123 (type: [am = s]
1124 {exp coef:0} = {
1125 1.499000000 1.00000000
1126 })
1127 (type: [am = s]
1128 {exp coef:0} = {
1129 0.229200000 1.00000000
1130 })
1131 (type: [am = s]
1132 {exp coef:0} = {
1133 0.086750000 1.00000000
1134 })
1135 (type: [am = p]
1136 {exp coef:0} = {
1137 2345.000000000 0.02251400
1138 554.200000000 0.18335000
1139 177.300000000 0.86003000
1140 })
1141 (type: [am = p]
1142 {exp coef:0} = {
1143 66.130000000 0.34306000
1144 26.900000000 0.50652000
1145 11.260000000 0.26141000
1146 })
1147 (type: [am = p]
1148 {exp coef:0} = {
1149 11.260000000 0.06724600
1150 6.116000000 0.37238000
1151 2.819000000 0.61763000
1152 })
1153 (type: [am = p]
1154 {exp coef:0} = {
1155 1.211000000 1.00000000
1156 })
1157 (type: [am = p]
1158 {exp coef:0} = {
1159 0.356800000 1.00000000
1160 })
1161 (type: [am = p]
1162 {exp coef:0} = {
1163 0.162100000 1.00000000
1164 })
1165 (type: [am = p]
1166 {exp coef:0} = {
1167 0.060840000 1.00000000
1168 })
1169 (type: [(am = d puream = 1)]
1170 {exp coef:0} = {
1171 74.840000000 0.03039000
1172 21.230000000 0.17319000
1173 7.297000000 0.44090000
1174 2.549000000 0.56532000
1175 })
1176 (type: [(am = d puream = 1)]
1177 {exp coef:0} = {
1178 0.816500000 1.00000000
1179 })
1180% AUGMENTING FUNCTIONS: (1d)
1181 (type: [(am = d puream = 1)]
1182 {exp coef:0} = {
1183 0.22800000 1.00000000
1184 })
1185 ]
1186%
1187% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
1188 arsenic: "6-311G*": [
1189 (type: [am = s]
1190 {exp coef:0} = {
1191 381200.000000000 0.00083327
1192 57240.000000000 0.00621980
1193 13110.000000000 0.03203000
1194 3743.000000000 0.12729000
1195 1238.000000000 0.39132000
1196 456.300000000 0.54581000
1197 })
1198 (type: [am = s]
1199 {exp coef:0} = {
1200 456.300000000 0.18097000
1201 181.400000000 0.62180000
1202 77.070000000 0.24988000
1203 })
1204 (type: [am = s]
1205 {exp coef:0} = {
1206 28.570000000 1.00000000
1207 })
1208 (type: [am = s]
1209 {exp coef:0} = {
1210 12.360000000 1.00000000
1211 })
1212 (type: [am = s]
1213 {exp coef:0} = {
1214 4.117000000 1.00000000
1215 })
1216 (type: [am = s]
1217 {exp coef:0} = {
1218 1.678000000 1.00000000
1219 })
1220 (type: [am = s]
1221 {exp coef:0} = {
1222 0.276100000 1.00000000
1223 })
1224 (type: [am = s]
1225 {exp coef:0} = {
1226 0.110500000 1.00000000
1227 })
1228 (type: [am = p]
1229 {exp coef:0} = {
1230 2528.000000000 0.02227100
1231 597.300000000 0.18199000
1232 190.700000000 0.86133000
1233 })
1234 (type: [am = p]
1235 {exp coef:0} = {
1236 70.960000000 0.34338000
1237 28.890000000 0.50598000
1238 12.130000000 0.26128000
1239 })
1240 (type: [am = p]
1241 {exp coef:0} = {
1242 12.130000000 0.06853600
1243 6.533000000 0.38282000
1244 3.028000000 0.60599000
1245 })
1246 (type: [am = p]
1247 {exp coef:0} = {
1248 1.344000000 1.00000000
1249 })
1250 (type: [am = p]
1251 {exp coef:0} = {
1252 0.582300000 1.00000000
1253 })
1254 (type: [am = p]
1255 {exp coef:0} = {
1256 0.255800000 1.00000000
1257 })
1258 (type: [am = p]
1259 {exp coef:0} = {
1260 0.086510000 1.00000000
1261 })
1262 (type: [(am = d puream = 1)]
1263 {exp coef:0} = {
1264 86.050000000 0.02798900
1265 24.490000000 0.16502000
1266 8.442000000 0.43736000
1267 2.981000000 0.57255000
1268 })
1269 (type: [(am = d puream = 1)]
1270 {exp coef:0} = {
1271 0.979000000 1.00000000
1272 })
1273% AUGMENTING FUNCTIONS: (1d)
1274 (type: [(am = d puream = 1)]
1275 {exp coef:0} = {
1276 0.26400000 1.00000000
1277 })
1278 ]
1279%
1280% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
1281 selenium: "6-311G*": [
1282 (type: [am = s]
1283 {exp coef:0} = {
1284 405400.000000000 0.00083100
1285 60850.000000000 0.00623310
1286 13910.000000000 0.03207100
1287 3989.000000000 0.12636000
1288 1324.000000000 0.38899000
1289 487.000000000 0.54888000
1290 })
1291 (type: [am = s]
1292 {exp coef:0} = {
1293 487.000000000 0.17963000
1294 193.200000000 0.62227000
1295 82.190000000 0.25067000
1296 })
1297 (type: [am = s]
1298 {exp coef:0} = {
1299 30.520000000 1.00000000
1300 })
1301 (type: [am = s]
1302 {exp coef:0} = {
1303 13.250000000 1.00000000
1304 })
1305 (type: [am = s]
1306 {exp coef:0} = {
1307 4.510000000 1.00000000
1308 })
1309 (type: [am = s]
1310 {exp coef:0} = {
1311 1.867000000 1.00000000
1312 })
1313 (type: [am = s]
1314 {exp coef:0} = {
1315 0.319000000 1.00000000
1316 })
1317 (type: [am = s]
1318 {exp coef:0} = {
1319 0.112000000 1.00000000
1320 })
1321 (type: [am = p]
1322 {exp coef:0} = {
1323 2706.000000000 0.02214600
1324 638.600000000 0.18180000
1325 203.800000000 0.86155000
1326 })
1327 (type: [am = p]
1328 {exp coef:0} = {
1329 75.960000000 0.34243000
1330 31.020000000 0.50541000
1331 13.050000000 0.26237000
1332 })
1333 (type: [am = p]
1334 {exp coef:0} = {
1335 13.050000000 0.07016300
1336 6.986000000 0.38419000
1337 3.234000000 0.60368000
1338 })
1339 (type: [am = p]
1340 {exp coef:0} = {
1341 1.475000000 1.00000000
1342 })
1343 (type: [am = p]
1344 {exp coef:0} = {
1345 0.727500000 1.00000000
1346 })
1347 (type: [am = p]
1348 {exp coef:0} = {
1349 0.286900000 1.00000000
1350 })
1351 (type: [am = p]
1352 {exp coef:0} = {
1353 0.096790000 1.00000000
1354 })
1355 (type: [(am = d puream = 1)]
1356 {exp coef:0} = {
1357 99.010000000 0.02559600
1358 28.410000000 0.15459000
1359 9.863000000 0.42878000
1360 3.514000000 0.58620000
1361 })
1362 (type: [(am = d puream = 1)]
1363 {exp coef:0} = {
1364 1.171000000 1.00000000
1365 })
1366% AUGMENTING FUNCTIONS: (1d)
1367 (type: [(am = d puream = 1)]
1368 {exp coef:0} = {
1369 0.30500000 1.00000000
1370 })
1371 ]
1372%
1373% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
1374 bromine: "6-311G*": [
1375 (type: [am = s]
1376 {exp coef:0} = {
1377 439700.000000000 0.00081300
1378 66030.000000000 0.00628500
1379 15140.000000000 0.03192000
1380 4317.000000000 0.12880000
1381 1414.000000000 0.39460000
1382 523.900000000 0.54130000
1383 })
1384 (type: [am = s]
1385 {exp coef:0} = {
1386 523.900000000 0.18310000
1387 207.700000000 0.61760000
1388 86.540000000 0.25380000
1389 })
1390 (type: [am = s]
1391 {exp coef:0} = {
1392 30.520000000 1.00000000
1393 })
1394 (type: [am = s]
1395 {exp coef:0} = {
1396 12.980000000 1.00000000
1397 })
1398 (type: [am = s]
1399 {exp coef:0} = {
1400 4.412000000 1.00000000
1401 })
1402 (type: [am = s]
1403 {exp coef:0} = {
1404 1.862000000 1.00000000
1405 })
1406 (type: [am = s]
1407 {exp coef:0} = {
1408 0.393200000 1.00000000
1409 })
1410 (type: [am = s]
1411 {exp coef:0} = {
1412 0.140000000 1.00000000
1413 })
1414 (type: [am = p]
1415 {exp coef:0} = {
1416 2957.000000000 0.02226000
1417 700.300000000 0.18020000
1418 224.600000000 0.86240000
1419 })
1420 (type: [am = p]
1421 {exp coef:0} = {
1422 82.590000000 0.34400000
1423 33.190000000 0.50710000
1424 14.200000000 0.25900000
1425 })
1426 (type: [am = p]
1427 {exp coef:0} = {
1428 14.200000000 0.07965000
1429 7.438000000 0.37340000
1430 3.526000000 0.60490000
1431 })
1432 (type: [am = p]
1433 {exp coef:0} = {
1434 1.595000000 1.00000000
1435 })
1436 (type: [am = p]
1437 {exp coef:0} = {
1438 0.846200000 1.00000000
1439 })
1440 (type: [am = p]
1441 {exp coef:0} = {
1442 0.318600000 1.00000000
1443 })
1444 (type: [am = p]
1445 {exp coef:0} = {
1446 0.109600000 1.00000000
1447 })
1448 (type: [(am = d puream = 1)]
1449 {exp coef:0} = {
1450 134.800000000 0.01831000
1451 36.390000000 0.13500000
1452 12.160000000 0.42610000
1453 4.341000000 0.60430000
1454 })
1455 (type: [(am = d puream = 1)]
1456 {exp coef:0} = {
1457 1.535000000 1.00000000
1458 })
1459% AUGMENTING FUNCTIONS: (1d)
1460 (type: [(am = d puream = 1)]
1461 {exp coef:0} = {
1462 0.45100000 1.00000000
1463 })
1464 ]
1465%
1466% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
1467 krypton: "6-311G*": [
1468 (type: [am = s]
1469 {exp coef:0} = {
1470 456200.000000000 0.00081110
1471 68460.000000000 0.00625520
1472 15650.000000000 0.03202200
1473 4500.000000000 0.12546000
1474 1497.000000000 0.38666000
1475 550.500000000 0.55188000
1476 })
1477 (type: [am = s]
1478 {exp coef:0} = {
1479 550.500000000 0.17711000
1480 218.200000000 0.62248000
1481 92.970000000 0.25279000
1482 })
1483 (type: [am = s]
1484 {exp coef:0} = {
1485 34.590000000 1.00000000
1486 })
1487 (type: [am = s]
1488 {exp coef:0} = {
1489 15.120000000 1.00000000
1490 })
1491 (type: [am = s]
1492 {exp coef:0} = {
1493 5.346000000 1.00000000
1494 })
1495 (type: [am = s]
1496 {exp coef:0} = {
1497 2.273000000 1.00000000
1498 })
1499 (type: [am = s]
1500 {exp coef:0} = {
1501 0.484100000 1.00000000
1502 })
1503 (type: [am = s]
1504 {exp coef:0} = {
1505 0.184900000 1.00000000
1506 })
1507 (type: [am = p]
1508 {exp coef:0} = {
1509 3074.000000000 0.02199800
1510 725.700000000 0.18102000
1511 231.500000000 0.86223000
1512 })
1513 (type: [am = p]
1514 {exp coef:0} = {
1515 86.450000000 0.34155000
1516 35.550000000 0.50255000
1517 15.140000000 0.26453000
1518 })
1519 (type: [am = p]
1520 {exp coef:0} = {
1521 15.140000000 0.07167000
1522 8.031000000 0.39708000
1523 3.799000000 0.58762000
1524 })
1525 (type: [am = p]
1526 {exp coef:0} = {
1527 1.849000000 1.00000000
1528 })
1529 (type: [am = p]
1530 {exp coef:0} = {
1531 0.867600000 1.00000000
1532 })
1533 (type: [am = p]
1534 {exp coef:0} = {
1535 0.332900000 1.00000000
1536 })
1537 (type: [am = p]
1538 {exp coef:0} = {
1539 0.119900000 1.00000000
1540 })
1541 (type: [(am = d puream = 1)]
1542 {exp coef:0} = {
1543 122.500000000 0.02337700
1544 35.370000000 0.14610000
1545 12.390000000 0.42230000
1546 4.496000000 0.59452000
1547 })
1548 (type: [(am = d puream = 1)]
1549 {exp coef:0} = {
1550 1.546000000 1.00000000
1551 })
1552% AUGMENTING FUNCTIONS: (1d)
1553 (type: [(am = d puream = 1)]
1554 {exp coef:0} = {
1555 0.39500000 1.00000000
1556 })
1557 ]
1558)
Note: See TracBrowser for help on using the repository browser.