/usr/share/nwchem/libraries/5zp-dkh is in nwchem-data 6.6+r27746-2.
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# Elements References
# -------- ----------
# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar: C. T. Campos, G. A. Ceolin, A. Canal Neto, F. E. Jorge, and F. N. N. Pansini, Gaussian basis set of sextuple zeta quality for hydrogen through argon, Chemical Physics Letters 516, 125 (2011).
#
basis "H_5ZP-DKH" SPHERICAL
H S
161.83169173 0.0238856
25.18637393 0.1725577
6.07863626 0.8035566
H S
1.80702847 1.0000000
H S
0.61073561 1.0000000
H S
0.22624588 1.0000000
H S
0.08936742 1.0000000
H P
4.0475100 1.0000000
H P
1.3959670 1.0000000
H P
0.5815530 1.0000000
H P
0.2306500 1.0000000
H D
3.1458880 1.0000000
H D
1.2529740 1.0000000
H D
0.4964500 1.0000000
H F
2.35689099 1.0000000
H F
0.846080495 1.0000000
H G
1.95092199 1.0000000
end
basis "He_5ZP-DKH" SPHERICAL
He S
502.89795759 0.0230741
76.9896601 0.1681946
17.98108986 0.8087312
He S
5.1666475 1.0000000
He S
1.65375887 1.0000000
He S
0.55222753 1.0000000
He S
0.18687559 1.0000000
He P
9.4309800 1.0000000
He P
3.0842310 1.0000000
He P
1.1928690 1.0000000
He P
0.4333830 1.0000000
He D
7.2485900 1.0000000
He D
2.4514720 1.0000000
He D
0.8386060 1.0000000
He F
4.95548999 1.0000000
He F
1.522464995 1.0000000
He G
3.01831999 1.0000000
end
basis "Li_5ZP-DKH" SPHERICAL
Li S
17127.9353742 0.0002089
2497.40661844 0.0012345
562.27259889 0.0061106
163.08393246 0.0238821
54.89648725 0.0819029
19.8225134 0.2533010
7.5550094 0.6333598
Li S
3.09034298 0.5540297
1.51172322 0.4459702
Li S
0.96210085 1.0000000
Li S
0.46783812 1.0000000
Li S
0.14148455 1.0000000
Li S
0.06290531 1.0000000
Li S
0.02556651 1.0000000
Li P
14.08316342 0.0134485
3.48253334 0.0773781
1.16875608 0.2499772
0.44171959 0.6591961
Li P
0.19153207 1.0000000
Li P
0.08304937 1.0000000
Li P
0.03601067 1.0000000
Li P
0.01561443 1.0000000
Li D
0.54046144 1.0000000
Li D
0.03176130 1.0000000
Li D
0.01740388 1.0000000
Li F
0.40395157 1.0000000
Li F
0.13405969 1.0000000
Li F
0.06358208 1.0000000
Li G
0.27708273 1.0000000
Li G
0.10173004 1.0000000
Li H
0.19866925 1.0000000
end
basis "Be_5ZP-DKH" SPHERICAL
Be S
35113.73237001 0.0004858
5622.06794074 0.0021365
1451.89229862 0.0081783
478.31538433 0.0272201
179.5876217 0.0808310
73.14995537 0.2273291
29.80270843 0.6538190
Be S
11.84393382 0.3510328
4.75518354 0.6489671
Be S
1.99296272 1.0000000
Be S
0.86139429 1.0000000
Be S
0.27338461 1.0000000
Be S
0.1213869 1.0000000
Be S
0.05068552 1.0000000
Be P
41.27811587 0.0075844
9.8563227 0.0553834
3.15257312 0.2238754
1.13484407 0.7131567
Be P
0.44384162 1.0000000
Be P
0.1853494 1.0000000
Be P
0.07987667 1.0000000
Be P
0.03426598 1.0000000
Be D
0.7440400 1.0000000
Be D
0.2439520 1.0000000
Be D
0.1035500 1.0000000
Be D
0.0479410 1.0000000
Be F
0.6925400 1.0000000
Be F
0.2629800 1.0000000
Be F
0.1082600 1.0000000
Be G
0.6025300 1.0000000
Be G
0.2182350 1.0000000
Be H
0.4356300 1.0000000
end
basis "B_5ZP-DKH" SPHERICAL
B S
44619.05176262 0.0005273
7125.36513862 0.0022401
1803.68084943 0.0087153
580.54067302 0.0292589
218.63404386 0.0836296
90.26440232 0.2307077
37.0009656 0.6449211
B S
14.8761166 0.3762538
6.08536865 0.6237461
B S
2.62250304 1.0000000
B S
1.16409076 1.0000000
B S
0.41377316 1.0000000
B S
0.17432441 1.0000000
B S
0.07100882 1.0000000
B P
62.90112139 0.0069733
15.00757832 0.0516929
4.77180021 0.2187545
1.72167995 0.7225792
B P
0.68744868 1.0000000
B P
0.30135719 1.0000000
B P
0.1306912 1.0000000
B P
0.05297458 1.0000000
B D
1.26362333 1.0000000
B D
0.66793666 1.0000000
B D
0.32735833 1.0000000
B D
0.129913165 1.0000000
B F
1.2034800 1.0000000
B F
0.6460610 1.0000000
B F
0.2711605 1.0000000
B G
1.0506710 1.0000000
B G
0.4471355 1.0000000
B H
0.7852510 1.0000000
end
basis "C_5ZP-DKH" SPHERICAL
C S
99843.71445783 0.0004926
15525.73168036 0.0019153
3752.53855341 0.0073420
1129.78811447 0.0263740
398.78120693 0.0804213
158.70655076 0.2262231
63.80819609 0.6572313
C S
25.11653126 0.3591301
10.06978388 0.6408698
C S
4.27260269 1.0000000
C S
1.88087317 1.0000000
C S
0.65168676 1.0000000
C S
0.26742884 1.0000000
C S
0.10478261 1.0000000
C P
138.77776536 0.0193143
32.24111126 0.1630782
9.86718977 0.8176074
C P
3.39670221 0.2814624
1.27751119 0.7185375
C P
0.54017269 1.0000000
C P
0.23362742 1.0000000
C P
0.08918995 1.0000000
C D
2.24968466 1.0000000
C D
0.99486743 1.0000000
C D
0.47715076 1.0000000
C D
0.19192538 1.0000000
C F
1.9921100 1.0000000
C F
0.9836410 1.0000000
C F
0.4036255 1.0000000
C G
1.6416600 1.0000000
C G
0.6730450 1.0000000
C H
1.2192040 1.0000000
end
basis "N_5ZP-DKH" SPHERICAL
N S
110875.80119773 0.0005319
16977.18007784 0.0020895
4009.01332708 0.0081145
1196.71297512 0.0287407
425.7355665 0.0856619
171.09715795 0.2343398
70.23825223 0.6405214
N S
28.5029539 0.3812122
11.76144286 0.6187877
N S
5.16118881 1.0000000
N S
2.45028139 1.0000000
N S
0.84876697 1.0000000
N S
0.35071346 1.0000000
N S
0.13727583 1.0000000
N P
138.41479298 0.0066210
33.3885328 0.0493282
10.77157634 0.2206127
3.94856076 0.7234380
N P
1.57723713 1.0000000
N P
0.66008314 1.0000000
N P
0.27379176 1.0000000
N P
0.10722001 1.0000000
N D
3.3085400 1.0000000
N D
1.4325455 1.0000000
N D
0.6865240 1.0000000
N D
0.2730390 1.0000000
N F
2.8984060 1.0000000
N F
1.3508890 1.0000000
N F
0.5496045 1.0000000
N G
2.3973200 1.0000000
N G
0.9572850 1.0000000
N H
1.7448430 1.0000000
end
basis "O_5ZP-DKH" SPHERICAL
O S
156894.6015787 0.0005552
24442.81532316 0.0020318
5802.69011377 0.0075455
1708.15734565 0.0268836
588.75243511 0.0839548
228.76864439 0.2364401
92.62254497 0.6425887
O S
37.54229793 0.3811633
15.49895784 0.6188366
O S
6.84292374 1.0000000
O S
3.34692004 1.0000000
O S
1.14119722 1.0000000
O S
0.47322973 1.0000000
O S
0.18586957 1.0000000
O P
180.02397718 0.0063534
43.06011728 0.0482756
13.71477176 0.2235563
4.99384624 0.7218146
O P
2.0015185 1.0000000
O P
0.83186163 1.0000000
O P
0.33431268 1.0000000
O P
0.12503207 1.0000000
O D
5.06577134 1.0000000
O D
2.09284665 1.0000000
O D
0.94065533 1.0000000
O D
0.357049665 1.0000000
O F
4.0255100 1.0000000
O F
1.72258698 1.0000000
O F
0.66065149 1.0000000
O G
3.15809208 1.0000000
O G
1.18578004 1.0000000
O H
2.30598008 1.0000000
end
basis "F_5ZP-DKH" SPHERICAL
F S
201780.46087009 0.0006028
30898.31903683 0.0021851
7234.65566591 0.0079153
2133.14721413 0.0271857
744.39428028 0.0826675
290.13277191 0.2351381
116.64858272 0.6443053
F S
47.19151943 0.3838245
19.55314173 0.6161754
F S
8.70784239 1.0000000
F S
4.36530031 1.0000000
F S
1.47184834 1.0000000
F S
0.60999841 1.0000000
F S
0.23913194 1.0000000
F P
231.17975755 0.0061585
54.65276977 0.0478132
17.26226805 0.2258253
6.27269779 0.7202029
F P
2.51607765 1.0000000
F P
1.04352047 1.0000000
F P
0.4164553 1.0000000
F P
0.15408348 1.0000000
F D
7.02867366 1.0000000
F D
2.83350933 1.0000000
F D
1.24473986 1.0000000
F D
0.46292793 1.0000000
F F
5.2563300 1.0000000
F F
2.1856510 1.0000000
F F
0.8318480 1.0000000
F G
4.2445100 1.0000000
F G
1.5368120 1.0000000
F H
2.9700500 1.0000000
end
basis "Ne_5ZP-DKH" SPHERICAL
Ne S
296875.44742524 0.0005974
44216.60957102 0.0021555
10028.5903458 0.0076896
2886.29466253 0.0261879
989.11081384 0.0803438
377.9855888 0.2343560
149.63777863 0.6486696
Ne S
60.18439037 0.3820274
24.93539479 0.6179725
Ne S
11.1400476 1.0000000
Ne S
5.50369978 1.0000000
Ne S
1.86525737 1.0000000
Ne S
0.76856319 1.0000000
Ne S
0.2988420 1.0000000
Ne P
318.41910773 0.0057400
75.09956976 0.0451629
23.65165298 0.2202923
8.54309293 0.7288047
Ne P
3.38222767 1.0000000
Ne P
1.37489687 1.0000000
Ne P
0.53738186 1.0000000
Ne P
0.19398875 1.0000000
Ne D
9.0292000 1.0000000
Ne D
3.5896709 1.0000000
Ne D
1.5631400 1.0000000
Ne D
0.5759500 1.0000000
Ne F
6.8642400 1.0000000
Ne F
2.8212100 1.0000000
Ne F
1.0744450 1.0000000
Ne G
5.3643000 1.0000000
Ne G
1.9073500 1.0000000
Ne H
3.7565000 1.0000000
end
basis "Na_5ZP-DKH" SPHERICAL
Na S
549632.88956726 0.0003904
84078.05692532 0.0012787
19869.8060366 0.0040037
6034.60080773 0.0115259
2219.80237461 0.0307468
919.65318407 0.0810400
381.11593242 0.2355477
154.92917204 0.6354664
Na S
64.02898734 0.3982365
27.49546072 0.6017634
Na S
12.24878260 1.0000000
Na S
5.30211534 1.0000000
Na S
2.54525720 1.0000000
Na S
1.22127178 1.0000000
Na S
0.66669525 1.0000000
Na S
0.36430490 1.0000000
Na S
0.06226253 1.0000000
Na S
0.02441244 1.0000000
Na P
374.93024675 0.0012700
101.97625581 0.0081168
34.83908888 0.0360084
13.18052024 0.1291549
5.02859188 0.3286461
1.93351579 0.4968037
Na P
0.74344536 1.0000000
Na P
0.28585803 1.0000000
Na P
0.10991367 1.0000000
Na P
0.04226229 1.0000000
Na P
0.01625004 1.0000000
Na P
0.00624821 1.0000000
Na D
0.17539870 1.0000000
Na D
0.09610944 1.0000000
Na D
0.06080667 1.0000000
Na D
0.02350536 1.0000000
Na F
0.17754129 1.0000000
Na F
0.15190465 1.0000000
Na F
0.06149322 1.0000000
Na G
0.17882158 1.0000000
Na G
0.09136502 1.0000000
Na H
0.14644453 1.0000000
end
basis "Mg_5ZP-DKH" SPHERICAL
Mg S
664680.24662198 0.0004263
101432.9255577 0.0013759
23962.99827352 0.0042176
7249.00086620 0.0120252
2624.0997301 0.0326432
1070.26812425 0.0849913
449.08814798 0.2373097
186.14536596 0.6270104
Mg S
77.55001432 0.3967084
33.08731143 0.6032915
Mg S
15.54003399 1.0000000
Mg S
9.07232004 1.0000000
Mg S
2.74160384 1.0000000
Mg S
1.19347261 1.0000000
Mg S
0.54844488 1.0000000
Mg S
0.1658108 1.0000000
Mg S
0.0788094 1.0000000
Mg S
0.03519519 1.0000000
Mg P
760.28507184 0.0007363
177.04167496 0.0060058
55.09346986 0.0324558
19.66759322 0.1241147
7.68679148 0.3196104
3.15554537 0.5170769
Mg P
1.33140257 1.0000000
Mg P
0.57084614 1.0000000
Mg P
0.19432891 1.0000000
Mg P
0.08268454 1.0000000
Mg P
0.03691338 1.0000000
Mg P
0.01704311 1.0000000
Mg D
0.5269100 1.0000000
Mg D
0.1972670 1.0000000
Mg D
0.0887000 1.0000000
Mg D
0.0397450 1.0000000
Mg F
0.9758400 1.0000000
Mg F
0.2531800 1.0000000
Mg F
0.0991000 1.0000000
Mg G
0.2761200 1.0000000
Mg G
0.1109140 1.0000000
Mg H
0.2337090 1.0000000
end
basis "Al_5ZP-DKH" SPHERICAL
Al S
935084.3128826 0.0005100
143677.63413932 0.0015943
34216.07824186 0.0046789
10337.94724075 0.0129421
3718.63965245 0.0343170
1529.29549568 0.0847503
655.14416987 0.2324251
274.16961124 0.6287819
Al S
114.31556643 0.3708860
48.8700690 0.6291139
Al S
22.16547155 1.0000000
Al S
10.65996031 1.0000000
Al S
3.7581888 1.0000000
Al S
1.73170114 1.0000000
Al S
0.80392817 1.0000000
Al S
0.26251652 1.0000000
Al S
0.12016641 1.0000000
Al S
0.05121355 1.0000000
Al P
1719.05329755 0.0004784
409.85069914 0.0035208
131.97892543 0.0192495
48.23452641 0.0824586
18.93324079 0.2725635
7.85932367 0.6217291
Al P
3.37486181 1.0000000
Al P
1.48539679 1.0000000
Al P
0.65379476 1.0000000
Al P
0.24507035 1.0000000
Al P
0.09725269 1.0000000
Al P
0.03779873 1.0000000
Al D
0.46583666 1.0000000
Al D
0.35782033 1.0000000
Al D
0.17179833 1.0000000
Al D
0.06652533 1.0000000
Al F
0.5233130 1.0000000
Al F
0.3700930 1.0000000
Al F
0.1502100 1.0000000
Al G
0.5097610 1.0000000
Al G
0.2443410 1.0000000
Al H
0.4206410 1.0000000
end
basis "Si_5ZP-DKH" SPHERICAL
Si S
1060955.95691063 0.0006181
165708.53985054 0.0018184
41210.72818364 0.0051059
12685.90175359 0.0137939
4558.01390332 0.0361749
1874.38755704 0.0873038
816.19846826 0.2306374
346.32280368 0.6245471
Si S
145.25787168 0.3620614
62.27886054 0.6379385
Si S
28.18899929 1.0000000
Si S
13.25810927 1.0000000
Si S
4.73484974 1.0000000
Si S
2.22559522 1.0000000
Si S
1.04811179 1.0000000
Si S
0.36794795 1.0000000
Si S
0.16695352 1.0000000
Si S
0.07032384 1.0000000
Si P
1499.38112966 0.0007055
364.88698717 0.0049642
121.86861242 0.0246103
46.72832665 0.0943568
19.2418339 0.2826327
8.29104244 0.5927304
Si P
3.66638816 1.0000000
Si P
1.64839176 1.0000000
Si P
0.71589957 1.0000000
Si P
0.3091828 1.0000000
Si P
0.12792476 1.0000000
Si P
0.0512258 1.0000000
Si D
0.72794666 1.0000000
Si D
0.33042476 1.0000000
Si D
0.12462738 1.0000000
Si F
0.6713710 1.0000000
Si F
0.4516255 1.0000000
Si F
0.1902000 1.0000000
Si G
0.6828200 1.0000000
Si G
0.3269610 1.0000000
Si H
0.5690410 1.0000000
end
basis "P_5ZP-DKH" SPHERICAL
P S
1179999.98661496 0.0008856
194943.06295668 0.0022876
55576.97387328 0.0055176
18389.73627886 0.0141413
6813.84397000 0.0354555
2831.55905178 0.0837652
1224.04259121 0.2261995
511.10472991 0.6317474
P S
210.94626554 0.3405914
89.06075411 0.6594085
P S
39.47568423 1.0000000
P S
17.8357713 1.0000000
P S
6.19322063 1.0000000
P S
2.96546309 1.0000000
P S
1.39347273 1.0000000
P S
0.49388545 1.0000000
P S
0.22470427 1.0000000
P S
0.09275952 1.0000000
P P
1763.67411283 0.0007234
427.04763107 0.0050508
142.07960138 0.0250875
54.65772181 0.0952628
22.71678698 0.2825208
9.89513546 0.5913546
P P
4.42191244 1.0000000
P P
1.99791413 1.0000000
P P
0.84967124 1.0000000
P P
0.38936311 1.0000000
P P
0.16663504 1.0000000
P P
0.06770611 1.0000000
P D
1.0390390 1.0000000
P D
0.4211760 1.0000000
P D
0.1608280 1.0000000
P F
0.8506790 1.0000000
P F
0.5592465 1.0000000
P F
0.2426710 1.0000000
P G
0.8900800 1.0000000
P G
0.4233450 1.0000000
P H
0.7404650 1.0000000
end
basis "S_5ZP-DKH" SPHERICAL
S S
1212999.21922839 0.0010956
203576.92852534 0.0027021
61945.88868383 0.0059508
21506.7394678 0.0147882
8116.5730820 0.0366775
3386.04934479 0.0853211
1471.43313117 0.2262989
618.77938709 0.6271655
S S
256.38261605 0.3351128
108.28988434 0.6648871
S S
47.75992728 1.0000000
S S
21.35368922 1.0000000
S S
7.47459101 1.0000000
S S
3.63373918 1.0000000
S S
1.71216477 1.0000000
S S
0.61956519 1.0000000
S S
0.28214609 1.0000000
S S
0.11682643 1.0000000
S P
2271.28493538 0.0006746
552.81087316 0.0045165
184.73599046 0.0224855
70.86191924 0.0881963
29.16169132 0.2753045
12.57504775 0.6088225
S P
5.57521883 1.0000000
S P
2.49784707 1.0000000
S P
1.04215054 1.0000000
S P
0.47342848 1.0000000
S P
0.19908054 1.0000000
S P
0.0785522 1.0000000
S D
1.23298065 1.0000000
S D
0.78380133 1.0000000
S D
0.416125665 1.0000000
S D
0.15680034 1.0000000
S F
1.08536698 1.0000000
S F
0.65563349 1.0000000
S F
0.2762400 1.0000000
S G
1.06238508 1.0000000
S G
0.47884254 1.0000000
S H
0.87614254 1.0000000
end
basis "Cl_5ZP-DKH" SPHERICAL
Cl S
1239999.57729787 0.0012264
210420.39318093 0.0029096
67964.81345987 0.0058795
24415.66238126 0.0146471
9161.00128229 0.0373742
3715.04258744 0.0894673
1597.95594775 0.2297121
680.26304230 0.6187835
Cl S
285.0703131 0.3367665
121.21790284 0.6632334
Cl S
53.80009801 1.0000000
Cl S
24.20502198 1.0000000
Cl S
8.36684037 1.0000000
Cl S
4.10142477 1.0000000
Cl S
1.97113844 1.0000000
Cl S
0.76887336 1.0000000
Cl S
0.34689176 1.0000000
Cl S
0.1433258 1.0000000
Cl P
2618.33990591 0.0006690
635.04667448 0.0044196
210.85882567 0.0222325
80.32220507 0.0881908
32.90489855 0.2764019
14.15944766 0.6080861
Cl P
6.28420241 1.0000000
Cl P
2.82878129 1.0000000
Cl P
1.16523475 1.0000000
Cl P
0.53827439 1.0000000
Cl P
0.23168693 1.0000000
Cl P
0.09264925 1.0000000
Cl D
2.23841833 1.0000000
Cl D
1.11409786 1.0000000
Cl D
0.55642893 1.0000000
Cl D
0.21391866 1.0000000
Cl F
1.3129300 1.0000000
Cl F
0.7885550 1.0000000
Cl F
0.3379800 1.0000000
Cl G
1.3050700 1.0000000
Cl G
0.5807910 1.0000000
Cl H
1.0623500 1.0000000
end
basis "Ar_5ZP-DKH" SPHERICAL
Ar S
1251999.04959334 0.0014431
213336.65722743 0.0033409
72643.24239158 0.0061142
27483.75054174 0.0149258
10446.66484059 0.0384255
4209.4380147 0.0920508
1808.8906232 0.2314278
776.99019491 0.6122715
Ar S
327.84598593 0.3346814
139.72156702 0.6653185
Ar S
61.96763869 1.0000000
Ar S
27.80493062 1.0000000
Ar S
9.60192681 1.0000000
Ar S
4.75963151 1.0000000
Ar S
2.3059598 1.0000000
Ar S
0.93089231 1.0000000
Ar S
0.41830002 1.0000000
Ar S
0.17210954 1.0000000
Ar P
2664.10276522 0.0007596
646.42070990 0.0049684
215.74263427 0.0244210
83.08964945 0.0936385
34.51137758 0.2823025
15.04706101 0.5939099
Ar P
6.79179336 1.0000000
Ar P
3.1252798 1.0000000
Ar P
1.30375704 1.0000000
Ar P
0.60599797 1.0000000
Ar P
0.26518486 1.0000000
Ar P
0.10762478 1.0000000
Ar D
3.4440409 1.0000000
Ar D
1.4007430 1.0000000
Ar D
0.6905200 1.0000000
Ar D
0.2709110 1.0000000
Ar F
1.5699800 1.0000000
Ar F
0.9499550 1.0000000
Ar F
0.4122600 1.0000000
Ar G
1.5778400 1.0000000
Ar G
0.6979800 1.0000000
Ar H
1.2770940 1.0000000
end
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