source: ThirdParty/mpqc_open/lib/basis/6-311g.kv@ 91c409

Candidate_v1.7.0 stable
Last change on this file since 91c409 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: 35.3 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%
15%
16% BASIS SET: (5s) -> [3s]
17 hydrogen: "6-311G": [
18 (type: [am = s]
19 {exp coef:0} = {
20 33.865000000 0.02549380
21 5.094790000 0.19037300
22 1.158790000 0.85216100
23 })
24 (type: [am = s]
25 {exp coef:0} = {
26 0.325840000 1.00000000
27 })
28 (type: [am = s]
29 {exp coef:0} = {
30 0.102741000 1.00000000
31 })
32 ]
33%
34% BASIS SET: (5s) -> [3s]
35 helium: "6-311G": [
36 (type: [am = s]
37 {exp coef:0} = {
38 98.124300000 0.02874520
39 14.768900000 0.20806100
40 3.318830000 0.83763500
41 })
42 (type: [am = s]
43 {exp coef:0} = {
44 0.874047000 1.00000000
45 })
46 (type: [am = s]
47 {exp coef:0} = {
48 0.244564000 1.00000000
49 })
50 ]
51%
52% BASIS SET: (11s,5p) -> [4s,3p]
53 lithium: "6-311G": [
54 (type: [am = s]
55 {exp coef:0} = {
56 900.460000000 0.00228704
57 134.433000000 0.01763500
58 30.436500000 0.08734340
59 8.626390000 0.28097700
60 2.483320000 0.65874100
61 0.303179000 0.11871200
62 })
63 (type: [am = p am = s]
64 {exp coef:1 coef:0} = {
65 4.868900000 0.09332930 0.03276610
66 0.856924000 0.94304500 0.15979200
67 0.243227000 -0.00279827 0.88566700
68 })
69 (type: [am = p am = s]
70 {exp coef:1 coef:0} = {
71 0.063507000 1.00000000 1.00000000
72 })
73 (type: [am = p am = s]
74 {exp coef:1 coef:0} = {
75 0.024368300 1.00000000 1.00000000
76 })
77 ]
78%
79% BASIS SET: (11s,5p) -> [4s,3p]
80 beryllium: "6-311G": [
81 (type: [am = s]
82 {exp coef:0} = {
83 1682.800000000 0.00228574
84 251.715000000 0.01759380
85 57.411600000 0.08633150
86 16.517100000 0.28183500
87 4.853640000 0.64059400
88 0.626863000 0.14446700
89 })
90 (type: [am = p am = s]
91 {exp coef:1 coef:0} = {
92 8.309380000 0.10862100 0.03613440
93 1.740750000 0.92730100 0.21695800
94 0.485816000 -0.00297169 0.84183900
95 })
96 (type: [am = p am = s]
97 {exp coef:1 coef:0} = {
98 0.163613000 1.00000000 1.00000000
99 })
100 (type: [am = p am = s]
101 {exp coef:1 coef:0} = {
102 0.056728500 1.00000000 1.00000000
103 })
104 ]
105%
106% BASIS SET: (11s,5p) -> [4s,3p]
107 boron: "6-311G": [
108 (type: [am = s]
109 {exp coef:0} = {
110 2858.890000000 0.00215375
111 428.140000000 0.01658230
112 97.528200000 0.08218700
113 27.969300000 0.27661800
114 8.215770000 0.62931600
115 1.112780000 0.17377000
116 })
117 (type: [am = p am = s]
118 {exp coef:1 coef:0} = {
119 13.241500000 0.11744300 0.04181000
120 3.001660000 0.91800200 0.23657500
121 0.912856000 -0.00265105 0.81621400
122 })
123 (type: [am = p am = s]
124 {exp coef:1 coef:0} = {
125 0.315454000 1.00000000 1.00000000
126 })
127 (type: [am = p am = s]
128 {exp coef:1 coef:0} = {
129 0.098856300 1.00000000 1.00000000
130 })
131 ]
132%
133% BASIS SET: (11s,5p) -> [4s,3p]
134 carbon: "6-311G": [
135 (type: [am = s]
136 {exp coef:0} = {
137 4563.240000000 0.00196665
138 682.024000000 0.01523060
139 154.973000000 0.07612690
140 44.455300000 0.26080100
141 13.029000000 0.61646200
142 1.827730000 0.22100600
143 })
144 (type: [am = p am = s]
145 {exp coef:1 coef:0} = {
146 20.964200000 0.11466000 0.04024870
147 4.803310000 0.91999900 0.23759400
148 1.459330000 -0.00303068 0.81585400
149 })
150 (type: [am = p am = s]
151 {exp coef:1 coef:0} = {
152 0.483456000 1.00000000 1.00000000
153 })
154 (type: [am = p am = s]
155 {exp coef:1 coef:0} = {
156 0.145585000 1.00000000 1.00000000
157 })
158 ]
159%
160% BASIS SET: (11s,5p) -> [4s,3p]
161 nitrogen: "6-311G": [
162 (type: [am = s]
163 {exp coef:0} = {
164 6293.480000000 0.00196979
165 949.044000000 0.01496130
166 218.776000000 0.07350060
167 63.691600000 0.24893700
168 18.828200000 0.60246000
169 2.720230000 0.25620200
170 })
171 (type: [am = p am = s]
172 {exp coef:1 coef:0} = {
173 30.633100000 0.11190600 0.03831190
174 7.026140000 0.92166600 0.23740300
175 2.112050000 -0.00256919 0.81759200
176 })
177 (type: [am = p am = s]
178 {exp coef:1 coef:0} = {
179 0.684009000 1.00000000 1.00000000
180 })
181 (type: [am = p am = s]
182 {exp coef:1 coef:0} = {
183 0.200878000 1.00000000 1.00000000
184 })
185 ]
186%
187% BASIS SET: (11s,5p) -> [4s,3p]
188 oxygen: "6-311G": [
189 (type: [am = s]
190 {exp coef:0} = {
191 8588.500000000 0.00189515
192 1297.230000000 0.01438590
193 299.296000000 0.07073200
194 87.377100000 0.24000100
195 25.678900000 0.59479700
196 3.740040000 0.28080200
197 })
198 (type: [am = p am = s]
199 {exp coef:1 coef:0} = {
200 42.117500000 0.11388900 0.03651140
201 9.628370000 0.92081100 0.23715300
202 2.853320000 -0.00327447 0.81970200
203 })
204 (type: [am = p am = s]
205 {exp coef:1 coef:0} = {
206 0.905661000 1.00000000 1.00000000
207 })
208 (type: [am = p am = s]
209 {exp coef:1 coef:0} = {
210 0.255611000 1.00000000 1.00000000
211 })
212 ]
213%
214% BASIS SET: (11s,5p) -> [4s,3p]
215 fluorine: "6-311G": [
216 (type: [am = s]
217 {exp coef:0} = {
218 11427.100000000 0.00180093
219 1722.350000000 0.01374190
220 395.746000000 0.06813340
221 115.139000000 0.23332500
222 33.602600000 0.58908600
223 4.919010000 0.29950500
224 })
225 (type: [am = p am = s]
226 {exp coef:1 coef:0} = {
227 55.444100000 0.11453600 0.03546090
228 12.632300000 0.92051200 0.23745100
229 3.717560000 -0.00337804 0.82045800
230 })
231 (type: [am = p am = s]
232 {exp coef:1 coef:0} = {
233 1.165450000 1.00000000 1.00000000
234 })
235 (type: [am = p am = s]
236 {exp coef:1 coef:0} = {
237 0.321892000 1.00000000 1.00000000
238 })
239 ]
240%
241% BASIS SET: (11s,5p) -> [4s,3p]
242 neon: "6-311G": [
243 (type: [am = s]
244 {exp coef:0} = {
245 13995.700000000 0.00183276
246 2117.100000000 0.01388270
247 490.425000000 0.06806870
248 143.833000000 0.23132800
249 41.926500000 0.58589000
250 6.156840000 0.30588300
251 })
252 (type: [am = p am = s]
253 {exp coef:1 coef:0} = {
254 69.121100000 0.11914900 0.03565740
255 15.835000000 0.91737500 0.23947700
256 4.673260000 -0.00405839 0.81846100
257 })
258 (type: [am = p am = s]
259 {exp coef:1 coef:0} = {
260 1.457560000 1.00000000 1.00000000
261 })
262 (type: [am = p am = s]
263 {exp coef:1 coef:0} = {
264 0.397057000 1.00000000 1.00000000
265 })
266 ]
267%
268% BASIS SET: (12s,9p) -> [6s,5p]
269 sodium: "6-311G": [
270 (type: [am = s]
271 {exp coef:0} = {
272 36166.400000000 0.00103200
273 5372.580000000 0.00807100
274 1213.210000000 0.04212900
275 339.623000000 0.16978900
276 109.553000000 0.51462100
277 38.777300000 0.37981700
278 })
279 (type: [am = s]
280 {exp coef:0} = {
281 38.777300000 0.37476200
282 14.575900000 0.57576900
283 5.269930000 0.11293300
284 })
285 (type: [am = s]
286 {exp coef:0} = {
287 1.827770000 1.00000000
288 })
289 (type: [am = s]
290 {exp coef:0} = {
291 0.619948000 1.00000000
292 })
293 (type: [am = s]
294 {exp coef:0} = {
295 0.057240000 1.00000000
296 })
297 (type: [am = s]
298 {exp coef:0} = {
299 0.024048000 1.00000000
300 })
301 (type: [am = p]
302 {exp coef:0} = {
303 144.645000000 0.01148500
304 33.907400000 0.08238300
305 10.628500000 0.31965800
306 3.823890000 0.70129500
307 })
308 (type: [am = p]
309 {exp coef:0} = {
310 1.444290000 0.63850600
311 0.552621000 0.42536500
312 })
313 (type: [am = p]
314 {exp coef:0} = {
315 0.188720000 1.00000000
316 })
317 (type: [am = p]
318 {exp coef:0} = {
319 0.046501000 1.00000000
320 })
321 (type: [am = p]
322 {exp coef:0} = {
323 0.016285000 1.00000000
324 })
325 ]
326%
327% BASIS SET: (12s,9p) -> [6s,5p]
328 magnesium: "6-311G": [
329 (type: [am = s]
330 {exp coef:0} = {
331 43866.500000000 0.00091800
332 6605.370000000 0.00704700
333 1513.260000000 0.03594100
334 432.317000000 0.14146100
335 142.149000000 0.42676400
336 51.398300000 0.49797500
337 })
338 (type: [am = s]
339 {exp coef:0} = {
340 51.398300000 0.25135500
341 19.919600000 0.61867100
342 8.024740000 0.18841700
343 })
344 (type: [am = s]
345 {exp coef:0} = {
346 2.508170000 1.00000000
347 })
348 (type: [am = s]
349 {exp coef:0} = {
350 0.871531000 1.00000000
351 })
352 (type: [am = s]
353 {exp coef:0} = {
354 0.108188000 1.00000000
355 })
356 (type: [am = s]
357 {exp coef:0} = {
358 0.040130000 1.00000000
359 })
360 (type: [am = p]
361 {exp coef:0} = {
362 193.854000000 0.01018800
363 45.442000000 0.07536000
364 14.186400000 0.30741900
365 5.057510000 0.71757500
366 })
367 (type: [am = p]
368 {exp coef:0} = {
369 1.888610000 0.66733900
370 0.722652000 0.39464900
371 })
372 (type: [am = p]
373 {exp coef:0} = {
374 0.236417000 1.00000000
375 })
376 (type: [am = p]
377 {exp coef:0} = {
378 0.093358000 1.00000000
379 })
380 (type: [am = p]
381 {exp coef:0} = {
382 0.034809000 1.00000000
383 })
384 ]
385%
386% BASIS SET: (12s,9p) -> [6s,5p]
387 aluminum: "6-311G": [
388 (type: [am = s]
389 {exp coef:0} = {
390 54866.489000000 0.00083900
391 8211.766500000 0.00652700
392 1866.176100000 0.03366600
393 531.129340000 0.13290200
394 175.117970000 0.40126600
395 64.005500000 0.53133800
396 })
397 (type: [am = s]
398 {exp coef:0} = {
399 64.005500000 0.20230500
400 25.292507000 0.62479000
401 10.534910000 0.22743900
402 })
403 (type: [am = s]
404 {exp coef:0} = {
405 3.206711000 1.00000000
406 })
407 (type: [am = s]
408 {exp coef:0} = {
409 1.152555000 1.00000000
410 })
411 (type: [am = s]
412 {exp coef:0} = {
413 0.176678000 1.00000000
414 })
415 (type: [am = s]
416 {exp coef:0} = {
417 0.065237000 1.00000000
418 })
419 (type: [am = p]
420 {exp coef:0} = {
421 259.283620000 0.00944800
422 61.076870000 0.07097400
423 19.303237000 0.29563600
424 7.010882000 0.72821900
425 })
426 (type: [am = p]
427 {exp coef:0} = {
428 2.673865000 0.64446700
429 1.036596000 0.41741300
430 })
431 (type: [am = p]
432 {exp coef:0} = {
433 0.316819000 1.00000000
434 })
435 (type: [am = p]
436 {exp coef:0} = {
437 0.114257000 1.00000000
438 })
439 (type: [am = p]
440 {exp coef:0} = {
441 0.041397000 1.00000000
442 })
443 ]
444%
445% BASIS SET: (12s,9p) -> [6s,5p]
446 silicon: "6-311G": [
447 (type: [am = s]
448 {exp coef:0} = {
449 69379.230000000 0.00075700
450 10354.940000000 0.00593200
451 2333.879600000 0.03108800
452 657.142950000 0.12496700
453 214.301130000 0.38689700
454 77.629168000 0.55488800
455 })
456 (type: [am = s]
457 {exp coef:0} = {
458 77.629168000 0.17788100
459 30.630807000 0.62776500
460 12.801295000 0.24762300
461 })
462 (type: [am = s]
463 {exp coef:0} = {
464 3.926866000 1.00000000
465 })
466 (type: [am = s]
467 {exp coef:0} = {
468 1.452343000 1.00000000
469 })
470 (type: [am = s]
471 {exp coef:0} = {
472 0.256234000 1.00000000
473 })
474 (type: [am = s]
475 {exp coef:0} = {
476 0.094279000 1.00000000
477 })
478 (type: [am = p]
479 {exp coef:0} = {
480 335.483190000 0.00886600
481 78.900366000 0.06829900
482 24.988150000 0.29095800
483 9.219711000 0.73211700
484 })
485 (type: [am = p]
486 {exp coef:0} = {
487 3.621140000 0.61987900
488 1.451310000 0.43914800
489 })
490 (type: [am = p]
491 {exp coef:0} = {
492 0.504977000 1.00000000
493 })
494 (type: [am = p]
495 {exp coef:0} = {
496 0.186317000 1.00000000
497 })
498 (type: [am = p]
499 {exp coef:0} = {
500 0.065432000 1.00000000
501 })
502 ]
503%
504% BASIS SET: (12s,9p) -> [6s,5p]
505 phosphorus: "6-311G": [
506 (type: [am = s]
507 {exp coef:0} = {
508 77492.400000000 0.00078100
509 11605.800000000 0.00606800
510 2645.960000000 0.03116000
511 754.976000000 0.12343100
512 248.755000000 0.37820900
513 91.156500000 0.56326200
514 })
515 (type: [am = s]
516 {exp coef:0} = {
517 91.156500000 0.16025500
518 36.225700000 0.62764700
519 15.211300000 0.26384900
520 })
521 (type: [am = s]
522 {exp coef:0} = {
523 4.794170000 1.00000000
524 })
525 (type: [am = s]
526 {exp coef:0} = {
527 1.807930000 1.00000000
528 })
529 (type: [am = s]
530 {exp coef:0} = {
531 0.356816000 1.00000000
532 })
533 (type: [am = s]
534 {exp coef:0} = {
535 0.114783000 1.00000000
536 })
537 (type: [am = p]
538 {exp coef:0} = {
539 384.843000000 0.00920600
540 90.552100000 0.06987400
541 29.133900000 0.29247000
542 10.886200000 0.72810300
543 })
544 (type: [am = p]
545 {exp coef:0} = {
546 4.352590000 0.62834900
547 1.777060000 0.42804400
548 })
549 (type: [am = p]
550 {exp coef:0} = {
551 0.697005000 1.00000000
552 })
553 (type: [am = p]
554 {exp coef:0} = {
555 0.253532000 1.00000000
556 })
557 (type: [am = p]
558 {exp coef:0} = {
559 0.068493000 1.00000000
560 })
561 ]
562%
563% BASIS SET: (12s,9p) -> [6s,5p]
564 sulfur: "6-311G": [
565 (type: [am = s]
566 {exp coef:0} = {
567 93413.400000000 0.00074300
568 13961.700000000 0.00579300
569 3169.910000000 0.02995400
570 902.456000000 0.11902800
571 297.158000000 0.36843200
572 108.702000000 0.57729900
573 })
574 (type: [am = s]
575 {exp coef:0} = {
576 108.702000000 0.14318600
577 43.155300000 0.62446500
578 18.107900000 0.28336600
579 })
580 (type: [am = s]
581 {exp coef:0} = {
582 5.560090000 1.00000000
583 })
584 (type: [am = s]
585 {exp coef:0} = {
586 2.131830000 1.00000000
587 })
588 (type: [am = s]
589 {exp coef:0} = {
590 0.420403000 1.00000000
591 })
592 (type: [am = s]
593 {exp coef:0} = {
594 0.136045000 1.00000000
595 })
596 (type: [am = p]
597 {exp coef:0} = {
598 495.040000000 0.00830900
599 117.221000000 0.06402400
600 37.774900000 0.27761400
601 14.058400000 0.74507600
602 })
603 (type: [am = p]
604 {exp coef:0} = {
605 5.565740000 0.61371200
606 2.262970000 0.44381800
607 })
608 (type: [am = p]
609 {exp coef:0} = {
610 0.807994000 1.00000000
611 })
612 (type: [am = p]
613 {exp coef:0} = {
614 0.277460000 1.00000000
615 })
616 (type: [am = p]
617 {exp coef:0} = {
618 0.077141000 1.00000000
619 })
620 ]
621%
622% BASIS SET: (12s,9p) -> [6s,5p]
623 chlorine: "6-311G": [
624 (type: [am = s]
625 {exp coef:0} = {
626 105819.000000000 0.00073800
627 15872.000000000 0.00571800
628 3619.650000000 0.02949500
629 1030.800000000 0.11728600
630 339.908000000 0.36294900
631 124.538000000 0.58414900
632 })
633 (type: [am = s]
634 {exp coef:0} = {
635 124.538000000 0.13417700
636 49.513500000 0.62425000
637 20.805600000 0.29175600
638 })
639 (type: [am = s]
640 {exp coef:0} = {
641 6.583460000 1.00000000
642 })
643 (type: [am = s]
644 {exp coef:0} = {
645 2.564680000 1.00000000
646 })
647 (type: [am = s]
648 {exp coef:0} = {
649 0.559763000 1.00000000
650 })
651 (type: [am = s]
652 {exp coef:0} = {
653 0.183273000 1.00000000
654 })
655 (type: [am = p]
656 {exp coef:0} = {
657 589.776000000 0.00239100
658 139.849000000 0.01850400
659 45.141300000 0.08137700
660 16.873300000 0.22155200
661 6.741100000 0.77256900
662 })
663 (type: [am = p]
664 {exp coef:0} = {
665 6.741100000 -1.57224400
666 2.771520000 0.99238900
667 })
668 (type: [am = p]
669 {exp coef:0} = {
670 1.023870000 1.00000000
671 })
672 (type: [am = p]
673 {exp coef:0} = {
674 0.381368000 1.00000000
675 })
676 (type: [am = p]
677 {exp coef:0} = {
678 0.109437000 1.00000000
679 })
680 ]
681%
682% BASIS SET: (12s,9p) -> [6s,5p]
683 argon: "6-311G": [
684 (type: [am = s]
685 {exp coef:0} = {
686 118022.380000000 0.00074700
687 17683.541000000 0.00579000
688 4027.765700000 0.02991900
689 1145.397700000 0.11920600
690 377.163750000 0.36902800
691 138.159690000 0.57645900
692 })
693 (type: [am = s]
694 {exp coef:0} = {
695 138.159690000 0.14392700
696 54.989117000 0.62293800
697 23.170667000 0.28396400
698 })
699 (type: [am = s]
700 {exp coef:0} = {
701 7.377860000 1.00000000
702 })
703 (type: [am = s]
704 {exp coef:0} = {
705 2.923688000 1.00000000
706 })
707 (type: [am = s]
708 {exp coef:0} = {
709 0.650405000 1.00000000
710 })
711 (type: [am = s]
712 {exp coef:0} = {
713 0.232825000 1.00000000
714 })
715 (type: [am = p]
716 {exp coef:0} = {
717 663.062010000 0.00308200
718 157.092810000 0.02416500
719 50.231100000 0.10822300
720 18.635345000 0.29419200
721 7.446537000 0.68786200
722 })
723 (type: [am = p]
724 {exp coef:0} = {
725 7.446537000 -0.12144820
726 3.095698000 0.16323700
727 })
728 (type: [am = p]
729 {exp coef:0} = {
730 1.106463000 1.00000000
731 })
732 (type: [am = p]
733 {exp coef:0} = {
734 0.415601000 1.00000000
735 })
736 (type: [am = p]
737 {exp coef:0} = {
738 0.145449000 1.00000000
739 })
740 ]
741%
742% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
743 potassium: "6-311G": [
744 (type: [am = s]
745 {exp coef:0} = {
746 182594.000000000 0.00022775
747 27369.000000000 0.00176640
748 6229.170000000 0.00919497
749 1764.580000000 0.03745510
750 577.051000000 0.12204500
751 210.249000000 0.29899000
752 })
753 (type: [am = s]
754 {exp coef:0} = {
755 82.617800000 0.40514700
756 33.233200000 0.29253200
757 })
758 (type: [am = s]
759 {exp coef:0} = {
760 8.106490000 1.00000000
761 })
762 (type: [am = s]
763 {exp coef:0} = {
764 3.334030000 1.00000000
765 })
766 (type: [am = s]
767 {exp coef:0} = {
768 0.845544000 1.00000000
769 })
770 (type: [am = s]
771 {exp coef:0} = {
772 0.328216000 1.00000000
773 })
774 (type: [am = s]
775 {exp coef:0} = {
776 0.036403500 1.00000000
777 })
778 (type: [am = s]
779 {exp coef:0} = {
780 0.017646300 1.00000000
781 })
782 (type: [am = p]
783 {exp coef:0} = {
784 891.054000000 0.00218429
785 211.016000000 0.01758910
786 67.671400000 0.08177750
787 })
788 (type: [am = p]
789 {exp coef:0} = {
790 25.271500000 0.24565600
791 10.139000000 0.43398400
792 4.201860000 0.36237700
793 })
794 (type: [am = p]
795 {exp coef:0} = {
796 1.625070000 1.00000000
797 })
798 (type: [am = p]
799 {exp coef:0} = {
800 0.643770000 1.00000000
801 })
802 (type: [am = p]
803 {exp coef:0} = {
804 0.246130000 1.00000000
805 })
806 (type: [am = p]
807 {exp coef:0} = {
808 0.045440000 1.00000000
809 })
810 (type: [am = p]
811 {exp coef:0} = {
812 0.016160000 1.00000000
813 })
814 (type: [(am = d puream = 1)]
815 {exp coef:0} = {
816 13.370000000 0.03160160
817 3.421000000 0.15687900
818 1.063000000 0.39058200
819 })
820 ]
821%
822% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
823 calcium: "6-311G": [
824 (type: [am = s]
825 {exp coef:0} = {
826 202699.000000000 0.00022296
827 30382.500000000 0.00172932
828 6915.080000000 0.00900226
829 1959.020000000 0.03666990
830 640.936000000 0.11941000
831 233.977000000 0.29182500
832 })
833 (type: [am = s]
834 {exp coef:0} = {
835 92.289200000 0.40441500
836 37.254500000 0.29631300
837 })
838 (type: [am = s]
839 {exp coef:0} = {
840 9.131980000 1.00000000
841 })
842 (type: [am = s]
843 {exp coef:0} = {
844 3.817790000 1.00000000
845 })
846 (type: [am = s]
847 {exp coef:0} = {
848 1.049350000 1.00000000
849 })
850 (type: [am = s]
851 {exp coef:0} = {
852 0.428660000 1.00000000
853 })
854 (type: [am = s]
855 {exp coef:0} = {
856 0.062822600 1.00000000
857 })
858 (type: [am = s]
859 {exp coef:0} = {
860 0.026016200 1.00000000
861 })
862 (type: [am = p]
863 {exp coef:0} = {
864 1019.760000000 0.00205986
865 241.596000000 0.01665010
866 77.637000000 0.07776460
867 })
868 (type: [am = p]
869 {exp coef:0} = {
870 29.115400000 0.24180600
871 11.762600000 0.43257800
872 4.922890000 0.36732500
873 })
874 (type: [am = p]
875 {exp coef:0} = {
876 1.906450000 1.00000000
877 })
878 (type: [am = p]
879 {exp coef:0} = {
880 0.736900000 1.00000000
881 })
882 (type: [am = p]
883 {exp coef:0} = {
884 0.276420000 1.00000000
885 })
886 (type: [am = p]
887 {exp coef:0} = {
888 0.060270000 1.00000000
889 })
890 (type: [am = p]
891 {exp coef:0} = {
892 0.017910000 1.00000000
893 })
894 (type: [(am = d puream = 1)]
895 {exp coef:0} = {
896 15.080000000 0.03689470
897 3.926000000 0.17782000
898 1.233000000 0.42551300
899 })
900 ]
901%
902% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
903 gallium: "6-311G": [
904 (type: [am = s]
905 {exp coef:0} = {
906 333800.000000000 0.00083805
907 50100.000000000 0.00624660
908 11510.000000000 0.03202800
909 3292.000000000 0.12709000
910 1089.000000000 0.39092000
911 401.000000000 0.54643000
912 })
913 (type: [am = s]
914 {exp coef:0} = {
915 401.000000000 0.18078000
916 159.300000000 0.62239000
917 67.590000000 0.24953000
918 })
919 (type: [am = s]
920 {exp coef:0} = {
921 24.890000000 1.00000000
922 })
923 (type: [am = s]
924 {exp coef:0} = {
925 10.680000000 1.00000000
926 })
927 (type: [am = s]
928 {exp coef:0} = {
929 3.386000000 1.00000000
930 })
931 (type: [am = s]
932 {exp coef:0} = {
933 1.331000000 1.00000000
934 })
935 (type: [am = s]
936 {exp coef:0} = {
937 0.185300000 1.00000000
938 })
939 (type: [am = s]
940 {exp coef:0} = {
941 0.066210000 1.00000000
942 })
943 (type: [am = p]
944 {exp coef:0} = {
945 2181.000000000 0.02256500
946 515.400000000 0.18363000
947 164.800000000 0.85984000
948 })
949 (type: [am = p]
950 {exp coef:0} = {
951 61.400000000 0.34345000
952 24.980000000 0.50561000
953 10.440000000 0.26224000
954 })
955 (type: [am = p]
956 {exp coef:0} = {
957 10.440000000 0.06413000
958 5.589000000 0.37884000
959 2.517000000 0.61669000
960 })
961 (type: [am = p]
962 {exp coef:0} = {
963 1.053000000 1.00000000
964 })
965 (type: [am = p]
966 {exp coef:0} = {
967 0.291500000 1.00000000
968 })
969 (type: [am = p]
970 {exp coef:0} = {
971 0.121000000 1.00000000
972 })
973 (type: [am = p]
974 {exp coef:0} = {
975 0.039900000 1.00000000
976 })
977 (type: [(am = d puream = 1)]
978 {exp coef:0} = {
979 67.140000000 0.03095700
980 18.940000000 0.17480000
981 6.426000000 0.44346000
982 2.190000000 0.56702000
983 })
984 (type: [(am = d puream = 1)]
985 {exp coef:0} = {
986 0.672500000 1.00000000
987 })
988 ]
989%
990% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
991 germanium: "6-311G": [
992 (type: [am = s]
993 {exp coef:0} = {
994 357500.000000000 0.00083898
995 53670.000000000 0.00626350
996 12300.000000000 0.03203600
997 3512.000000000 0.12751000
998 1161.000000000 0.39165000
999 428.000000000 0.54528000
1000 })
1001 (type: [am = s]
1002 {exp coef:0} = {
1003 428.000000000 0.18160000
1004 170.000000000 0.62248000
1005 72.060000000 0.24872000
1006 })
1007 (type: [am = s]
1008 {exp coef:0} = {
1009 26.690000000 1.00000000
1010 })
1011 (type: [am = s]
1012 {exp coef:0} = {
1013 11.500000000 1.00000000
1014 })
1015 (type: [am = s]
1016 {exp coef:0} = {
1017 3.742000000 1.00000000
1018 })
1019 (type: [am = s]
1020 {exp coef:0} = {
1021 1.499000000 1.00000000
1022 })
1023 (type: [am = s]
1024 {exp coef:0} = {
1025 0.229200000 1.00000000
1026 })
1027 (type: [am = s]
1028 {exp coef:0} = {
1029 0.086750000 1.00000000
1030 })
1031 (type: [am = p]
1032 {exp coef:0} = {
1033 2345.000000000 0.02251400
1034 554.200000000 0.18335000
1035 177.300000000 0.86003000
1036 })
1037 (type: [am = p]
1038 {exp coef:0} = {
1039 66.130000000 0.34306000
1040 26.900000000 0.50652000
1041 11.260000000 0.26141000
1042 })
1043 (type: [am = p]
1044 {exp coef:0} = {
1045 11.260000000 0.06724600
1046 6.116000000 0.37238000
1047 2.819000000 0.61763000
1048 })
1049 (type: [am = p]
1050 {exp coef:0} = {
1051 1.211000000 1.00000000
1052 })
1053 (type: [am = p]
1054 {exp coef:0} = {
1055 0.356800000 1.00000000
1056 })
1057 (type: [am = p]
1058 {exp coef:0} = {
1059 0.162100000 1.00000000
1060 })
1061 (type: [am = p]
1062 {exp coef:0} = {
1063 0.060840000 1.00000000
1064 })
1065 (type: [(am = d puream = 1)]
1066 {exp coef:0} = {
1067 74.840000000 0.03039000
1068 21.230000000 0.17319000
1069 7.297000000 0.44090000
1070 2.549000000 0.56532000
1071 })
1072 (type: [(am = d puream = 1)]
1073 {exp coef:0} = {
1074 0.816500000 1.00000000
1075 })
1076 ]
1077%
1078% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
1079 arsenic: "6-311G": [
1080 (type: [am = s]
1081 {exp coef:0} = {
1082 381200.000000000 0.00083327
1083 57240.000000000 0.00621980
1084 13110.000000000 0.03203000
1085 3743.000000000 0.12729000
1086 1238.000000000 0.39132000
1087 456.300000000 0.54581000
1088 })
1089 (type: [am = s]
1090 {exp coef:0} = {
1091 456.300000000 0.18097000
1092 181.400000000 0.62180000
1093 77.070000000 0.24988000
1094 })
1095 (type: [am = s]
1096 {exp coef:0} = {
1097 28.570000000 1.00000000
1098 })
1099 (type: [am = s]
1100 {exp coef:0} = {
1101 12.360000000 1.00000000
1102 })
1103 (type: [am = s]
1104 {exp coef:0} = {
1105 4.117000000 1.00000000
1106 })
1107 (type: [am = s]
1108 {exp coef:0} = {
1109 1.678000000 1.00000000
1110 })
1111 (type: [am = s]
1112 {exp coef:0} = {
1113 0.276100000 1.00000000
1114 })
1115 (type: [am = s]
1116 {exp coef:0} = {
1117 0.110500000 1.00000000
1118 })
1119 (type: [am = p]
1120 {exp coef:0} = {
1121 2528.000000000 0.02227100
1122 597.300000000 0.18199000
1123 190.700000000 0.86133000
1124 })
1125 (type: [am = p]
1126 {exp coef:0} = {
1127 70.960000000 0.34338000
1128 28.890000000 0.50598000
1129 12.130000000 0.26128000
1130 })
1131 (type: [am = p]
1132 {exp coef:0} = {
1133 12.130000000 0.06853600
1134 6.533000000 0.38282000
1135 3.028000000 0.60599000
1136 })
1137 (type: [am = p]
1138 {exp coef:0} = {
1139 1.344000000 1.00000000
1140 })
1141 (type: [am = p]
1142 {exp coef:0} = {
1143 0.582300000 1.00000000
1144 })
1145 (type: [am = p]
1146 {exp coef:0} = {
1147 0.255800000 1.00000000
1148 })
1149 (type: [am = p]
1150 {exp coef:0} = {
1151 0.086510000 1.00000000
1152 })
1153 (type: [(am = d puream = 1)]
1154 {exp coef:0} = {
1155 86.050000000 0.02798900
1156 24.490000000 0.16502000
1157 8.442000000 0.43736000
1158 2.981000000 0.57255000
1159 })
1160 (type: [(am = d puream = 1)]
1161 {exp coef:0} = {
1162 0.979000000 1.00000000
1163 })
1164 ]
1165%
1166% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
1167 selenium: "6-311G": [
1168 (type: [am = s]
1169 {exp coef:0} = {
1170 405400.000000000 0.00083100
1171 60850.000000000 0.00623310
1172 13910.000000000 0.03207100
1173 3989.000000000 0.12636000
1174 1324.000000000 0.38899000
1175 487.000000000 0.54888000
1176 })
1177 (type: [am = s]
1178 {exp coef:0} = {
1179 487.000000000 0.17963000
1180 193.200000000 0.62227000
1181 82.190000000 0.25067000
1182 })
1183 (type: [am = s]
1184 {exp coef:0} = {
1185 30.520000000 1.00000000
1186 })
1187 (type: [am = s]
1188 {exp coef:0} = {
1189 13.250000000 1.00000000
1190 })
1191 (type: [am = s]
1192 {exp coef:0} = {
1193 4.510000000 1.00000000
1194 })
1195 (type: [am = s]
1196 {exp coef:0} = {
1197 1.867000000 1.00000000
1198 })
1199 (type: [am = s]
1200 {exp coef:0} = {
1201 0.319000000 1.00000000
1202 })
1203 (type: [am = s]
1204 {exp coef:0} = {
1205 0.112000000 1.00000000
1206 })
1207 (type: [am = p]
1208 {exp coef:0} = {
1209 2706.000000000 0.02214600
1210 638.600000000 0.18180000
1211 203.800000000 0.86155000
1212 })
1213 (type: [am = p]
1214 {exp coef:0} = {
1215 75.960000000 0.34243000
1216 31.020000000 0.50541000
1217 13.050000000 0.26237000
1218 })
1219 (type: [am = p]
1220 {exp coef:0} = {
1221 13.050000000 0.07016300
1222 6.986000000 0.38419000
1223 3.234000000 0.60368000
1224 })
1225 (type: [am = p]
1226 {exp coef:0} = {
1227 1.475000000 1.00000000
1228 })
1229 (type: [am = p]
1230 {exp coef:0} = {
1231 0.727500000 1.00000000
1232 })
1233 (type: [am = p]
1234 {exp coef:0} = {
1235 0.286900000 1.00000000
1236 })
1237 (type: [am = p]
1238 {exp coef:0} = {
1239 0.096790000 1.00000000
1240 })
1241 (type: [(am = d puream = 1)]
1242 {exp coef:0} = {
1243 99.010000000 0.02559600
1244 28.410000000 0.15459000
1245 9.863000000 0.42878000
1246 3.514000000 0.58620000
1247 })
1248 (type: [(am = d puream = 1)]
1249 {exp coef:0} = {
1250 1.171000000 1.00000000
1251 })
1252 ]
1253%
1254% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
1255 bromine: "6-311G": [
1256 (type: [am = s]
1257 {exp coef:0} = {
1258 439700.000000000 0.00081300
1259 66030.000000000 0.00628500
1260 15140.000000000 0.03192000
1261 4317.000000000 0.12880000
1262 1414.000000000 0.39460000
1263 523.900000000 0.54130000
1264 })
1265 (type: [am = s]
1266 {exp coef:0} = {
1267 523.900000000 0.18310000
1268 207.700000000 0.61760000
1269 86.540000000 0.25380000
1270 })
1271 (type: [am = s]
1272 {exp coef:0} = {
1273 30.520000000 1.00000000
1274 })
1275 (type: [am = s]
1276 {exp coef:0} = {
1277 12.980000000 1.00000000
1278 })
1279 (type: [am = s]
1280 {exp coef:0} = {
1281 4.412000000 1.00000000
1282 })
1283 (type: [am = s]
1284 {exp coef:0} = {
1285 1.862000000 1.00000000
1286 })
1287 (type: [am = s]
1288 {exp coef:0} = {
1289 0.393200000 1.00000000
1290 })
1291 (type: [am = s]
1292 {exp coef:0} = {
1293 0.140000000 1.00000000
1294 })
1295 (type: [am = p]
1296 {exp coef:0} = {
1297 2957.000000000 0.02226000
1298 700.300000000 0.18020000
1299 224.600000000 0.86240000
1300 })
1301 (type: [am = p]
1302 {exp coef:0} = {
1303 82.590000000 0.34400000
1304 33.190000000 0.50710000
1305 14.200000000 0.25900000
1306 })
1307 (type: [am = p]
1308 {exp coef:0} = {
1309 14.200000000 0.07965000
1310 7.438000000 0.37340000
1311 3.526000000 0.60490000
1312 })
1313 (type: [am = p]
1314 {exp coef:0} = {
1315 1.595000000 1.00000000
1316 })
1317 (type: [am = p]
1318 {exp coef:0} = {
1319 0.846200000 1.00000000
1320 })
1321 (type: [am = p]
1322 {exp coef:0} = {
1323 0.318600000 1.00000000
1324 })
1325 (type: [am = p]
1326 {exp coef:0} = {
1327 0.109600000 1.00000000
1328 })
1329 (type: [(am = d puream = 1)]
1330 {exp coef:0} = {
1331 134.800000000 0.01831000
1332 36.390000000 0.13500000
1333 12.160000000 0.42610000
1334 4.341000000 0.60430000
1335 })
1336 (type: [(am = d puream = 1)]
1337 {exp coef:0} = {
1338 1.535000000 1.00000000
1339 })
1340 ]
1341%
1342% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
1343 krypton: "6-311G": [
1344 (type: [am = s]
1345 {exp coef:0} = {
1346 456200.000000000 0.00081110
1347 68460.000000000 0.00625520
1348 15650.000000000 0.03202200
1349 4500.000000000 0.12546000
1350 1497.000000000 0.38666000
1351 550.500000000 0.55188000
1352 })
1353 (type: [am = s]
1354 {exp coef:0} = {
1355 550.500000000 0.17711000
1356 218.200000000 0.62248000
1357 92.970000000 0.25279000
1358 })
1359 (type: [am = s]
1360 {exp coef:0} = {
1361 34.590000000 1.00000000
1362 })
1363 (type: [am = s]
1364 {exp coef:0} = {
1365 15.120000000 1.00000000
1366 })
1367 (type: [am = s]
1368 {exp coef:0} = {
1369 5.346000000 1.00000000
1370 })
1371 (type: [am = s]
1372 {exp coef:0} = {
1373 2.273000000 1.00000000
1374 })
1375 (type: [am = s]
1376 {exp coef:0} = {
1377 0.484100000 1.00000000
1378 })
1379 (type: [am = s]
1380 {exp coef:0} = {
1381 0.184900000 1.00000000
1382 })
1383 (type: [am = p]
1384 {exp coef:0} = {
1385 3074.000000000 0.02199800
1386 725.700000000 0.18102000
1387 231.500000000 0.86223000
1388 })
1389 (type: [am = p]
1390 {exp coef:0} = {
1391 86.450000000 0.34155000
1392 35.550000000 0.50255000
1393 15.140000000 0.26453000
1394 })
1395 (type: [am = p]
1396 {exp coef:0} = {
1397 15.140000000 0.07167000
1398 8.031000000 0.39708000
1399 3.799000000 0.58762000
1400 })
1401 (type: [am = p]
1402 {exp coef:0} = {
1403 1.849000000 1.00000000
1404 })
1405 (type: [am = p]
1406 {exp coef:0} = {
1407 0.867600000 1.00000000
1408 })
1409 (type: [am = p]
1410 {exp coef:0} = {
1411 0.332900000 1.00000000
1412 })
1413 (type: [am = p]
1414 {exp coef:0} = {
1415 0.119900000 1.00000000
1416 })
1417 (type: [(am = d puream = 1)]
1418 {exp coef:0} = {
1419 122.500000000 0.02337700
1420 35.370000000 0.14610000
1421 12.390000000 0.42230000
1422 4.496000000 0.59452000
1423 })
1424 (type: [(am = d puream = 1)]
1425 {exp coef:0} = {
1426 1.546000000 1.00000000
1427 })
1428 ]
1429)
Note: See TracBrowser for help on using the repository browser.