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1422 1423 1424 1425 1426 1427 1428 1429 | %BASIS "6-311G" SPHERICAL
basis:(
%Elements References
%-------- ----------
%H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
% J. Chem. Phys. 72, 650 (1980)
%Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
%K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
% J. Chem. Phys. 107, 5016 (1997).
%Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
% R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
%I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
% 103, 1878 (1995)
%
%
% BASIS SET: (5s) -> [3s]
hydrogen: "6-311G": [
(type: [am = s]
{exp coef:0} = {
33.865000000 0.02549380
5.094790000 0.19037300
1.158790000 0.85216100
})
(type: [am = s]
{exp coef:0} = {
0.325840000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.102741000 1.00000000
})
]
%
% BASIS SET: (5s) -> [3s]
helium: "6-311G": [
(type: [am = s]
{exp coef:0} = {
98.124300000 0.02874520
14.768900000 0.20806100
3.318830000 0.83763500
})
(type: [am = s]
{exp coef:0} = {
0.874047000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.244564000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
lithium: "6-311G": [
(type: [am = s]
{exp coef:0} = {
900.460000000 0.00228704
134.433000000 0.01763500
30.436500000 0.08734340
8.626390000 0.28097700
2.483320000 0.65874100
0.303179000 0.11871200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
4.868900000 0.09332930 0.03276610
0.856924000 0.94304500 0.15979200
0.243227000 -0.00279827 0.88566700
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.063507000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.024368300 1.00000000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
beryllium: "6-311G": [
(type: [am = s]
{exp coef:0} = {
1682.800000000 0.00228574
251.715000000 0.01759380
57.411600000 0.08633150
16.517100000 0.28183500
4.853640000 0.64059400
0.626863000 0.14446700
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
8.309380000 0.10862100 0.03613440
1.740750000 0.92730100 0.21695800
0.485816000 -0.00297169 0.84183900
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.163613000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.056728500 1.00000000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
boron: "6-311G": [
(type: [am = s]
{exp coef:0} = {
2858.890000000 0.00215375
428.140000000 0.01658230
97.528200000 0.08218700
27.969300000 0.27661800
8.215770000 0.62931600
1.112780000 0.17377000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
13.241500000 0.11744300 0.04181000
3.001660000 0.91800200 0.23657500
0.912856000 -0.00265105 0.81621400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.315454000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.098856300 1.00000000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
carbon: "6-311G": [
(type: [am = s]
{exp coef:0} = {
4563.240000000 0.00196665
682.024000000 0.01523060
154.973000000 0.07612690
44.455300000 0.26080100
13.029000000 0.61646200
1.827730000 0.22100600
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
20.964200000 0.11466000 0.04024870
4.803310000 0.91999900 0.23759400
1.459330000 -0.00303068 0.81585400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.483456000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.145585000 1.00000000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
nitrogen: "6-311G": [
(type: [am = s]
{exp coef:0} = {
6293.480000000 0.00196979
949.044000000 0.01496130
218.776000000 0.07350060
63.691600000 0.24893700
18.828200000 0.60246000
2.720230000 0.25620200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
30.633100000 0.11190600 0.03831190
7.026140000 0.92166600 0.23740300
2.112050000 -0.00256919 0.81759200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.684009000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.200878000 1.00000000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
oxygen: "6-311G": [
(type: [am = s]
{exp coef:0} = {
8588.500000000 0.00189515
1297.230000000 0.01438590
299.296000000 0.07073200
87.377100000 0.24000100
25.678900000 0.59479700
3.740040000 0.28080200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
42.117500000 0.11388900 0.03651140
9.628370000 0.92081100 0.23715300
2.853320000 -0.00327447 0.81970200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.905661000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.255611000 1.00000000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
fluorine: "6-311G": [
(type: [am = s]
{exp coef:0} = {
11427.100000000 0.00180093
1722.350000000 0.01374190
395.746000000 0.06813340
115.139000000 0.23332500
33.602600000 0.58908600
4.919010000 0.29950500
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
55.444100000 0.11453600 0.03546090
12.632300000 0.92051200 0.23745100
3.717560000 -0.00337804 0.82045800
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.165450000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.321892000 1.00000000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
neon: "6-311G": [
(type: [am = s]
{exp coef:0} = {
13995.700000000 0.00183276
2117.100000000 0.01388270
490.425000000 0.06806870
143.833000000 0.23132800
41.926500000 0.58589000
6.156840000 0.30588300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
69.121100000 0.11914900 0.03565740
15.835000000 0.91737500 0.23947700
4.673260000 -0.00405839 0.81846100
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.457560000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.397057000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p) -> [6s,5p]
sodium: "6-311G": [
(type: [am = s]
{exp coef:0} = {
36166.400000000 0.00103200
5372.580000000 0.00807100
1213.210000000 0.04212900
339.623000000 0.16978900
109.553000000 0.51462100
38.777300000 0.37981700
})
(type: [am = s]
{exp coef:0} = {
38.777300000 0.37476200
14.575900000 0.57576900
5.269930000 0.11293300
})
(type: [am = s]
{exp coef:0} = {
1.827770000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.619948000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.057240000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.024048000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
144.645000000 0.01148500
33.907400000 0.08238300
10.628500000 0.31965800
3.823890000 0.70129500
})
(type: [am = p]
{exp coef:0} = {
1.444290000 0.63850600
0.552621000 0.42536500
})
(type: [am = p]
{exp coef:0} = {
0.188720000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.046501000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.016285000 1.00000000
})
]
%
% BASIS SET: (12s,9p) -> [6s,5p]
magnesium: "6-311G": [
(type: [am = s]
{exp coef:0} = {
43866.500000000 0.00091800
6605.370000000 0.00704700
1513.260000000 0.03594100
432.317000000 0.14146100
142.149000000 0.42676400
51.398300000 0.49797500
})
(type: [am = s]
{exp coef:0} = {
51.398300000 0.25135500
19.919600000 0.61867100
8.024740000 0.18841700
})
(type: [am = s]
{exp coef:0} = {
2.508170000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.871531000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.108188000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.040130000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
193.854000000 0.01018800
45.442000000 0.07536000
14.186400000 0.30741900
5.057510000 0.71757500
})
(type: [am = p]
{exp coef:0} = {
1.888610000 0.66733900
0.722652000 0.39464900
})
(type: [am = p]
{exp coef:0} = {
0.236417000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.093358000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.034809000 1.00000000
})
]
%
% BASIS SET: (12s,9p) -> [6s,5p]
aluminum: "6-311G": [
(type: [am = s]
{exp coef:0} = {
54866.489000000 0.00083900
8211.766500000 0.00652700
1866.176100000 0.03366600
531.129340000 0.13290200
175.117970000 0.40126600
64.005500000 0.53133800
})
(type: [am = s]
{exp coef:0} = {
64.005500000 0.20230500
25.292507000 0.62479000
10.534910000 0.22743900
})
(type: [am = s]
{exp coef:0} = {
3.206711000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.152555000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.176678000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.065237000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
259.283620000 0.00944800
61.076870000 0.07097400
19.303237000 0.29563600
7.010882000 0.72821900
})
(type: [am = p]
{exp coef:0} = {
2.673865000 0.64446700
1.036596000 0.41741300
})
(type: [am = p]
{exp coef:0} = {
0.316819000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.114257000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.041397000 1.00000000
})
]
%
% BASIS SET: (12s,9p) -> [6s,5p]
silicon: "6-311G": [
(type: [am = s]
{exp coef:0} = {
69379.230000000 0.00075700
10354.940000000 0.00593200
2333.879600000 0.03108800
657.142950000 0.12496700
214.301130000 0.38689700
77.629168000 0.55488800
})
(type: [am = s]
{exp coef:0} = {
77.629168000 0.17788100
30.630807000 0.62776500
12.801295000 0.24762300
})
(type: [am = s]
{exp coef:0} = {
3.926866000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.452343000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.256234000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.094279000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
335.483190000 0.00886600
78.900366000 0.06829900
24.988150000 0.29095800
9.219711000 0.73211700
})
(type: [am = p]
{exp coef:0} = {
3.621140000 0.61987900
1.451310000 0.43914800
})
(type: [am = p]
{exp coef:0} = {
0.504977000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.186317000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.065432000 1.00000000
})
]
%
% BASIS SET: (12s,9p) -> [6s,5p]
phosphorus: "6-311G": [
(type: [am = s]
{exp coef:0} = {
77492.400000000 0.00078100
11605.800000000 0.00606800
2645.960000000 0.03116000
754.976000000 0.12343100
248.755000000 0.37820900
91.156500000 0.56326200
})
(type: [am = s]
{exp coef:0} = {
91.156500000 0.16025500
36.225700000 0.62764700
15.211300000 0.26384900
})
(type: [am = s]
{exp coef:0} = {
4.794170000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.807930000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.356816000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.114783000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
384.843000000 0.00920600
90.552100000 0.06987400
29.133900000 0.29247000
10.886200000 0.72810300
})
(type: [am = p]
{exp coef:0} = {
4.352590000 0.62834900
1.777060000 0.42804400
})
(type: [am = p]
{exp coef:0} = {
0.697005000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.253532000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.068493000 1.00000000
})
]
%
% BASIS SET: (12s,9p) -> [6s,5p]
sulfur: "6-311G": [
(type: [am = s]
{exp coef:0} = {
93413.400000000 0.00074300
13961.700000000 0.00579300
3169.910000000 0.02995400
902.456000000 0.11902800
297.158000000 0.36843200
108.702000000 0.57729900
})
(type: [am = s]
{exp coef:0} = {
108.702000000 0.14318600
43.155300000 0.62446500
18.107900000 0.28336600
})
(type: [am = s]
{exp coef:0} = {
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})
(type: [am = s]
{exp coef:0} = {
2.131830000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.420403000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
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})
(type: [am = p]
{exp coef:0} = {
495.040000000 0.00830900
117.221000000 0.06402400
37.774900000 0.27761400
14.058400000 0.74507600
})
(type: [am = p]
{exp coef:0} = {
5.565740000 0.61371200
2.262970000 0.44381800
})
(type: [am = p]
{exp coef:0} = {
0.807994000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
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})
(type: [am = p]
{exp coef:0} = {
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})
]
%
% BASIS SET: (12s,9p) -> [6s,5p]
chlorine: "6-311G": [
(type: [am = s]
{exp coef:0} = {
105819.000000000 0.00073800
15872.000000000 0.00571800
3619.650000000 0.02949500
1030.800000000 0.11728600
339.908000000 0.36294900
124.538000000 0.58414900
})
(type: [am = s]
{exp coef:0} = {
124.538000000 0.13417700
49.513500000 0.62425000
20.805600000 0.29175600
})
(type: [am = s]
{exp coef:0} = {
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})
(type: [am = s]
{exp coef:0} = {
2.564680000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.559763000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.183273000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
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139.849000000 0.01850400
45.141300000 0.08137700
16.873300000 0.22155200
6.741100000 0.77256900
})
(type: [am = p]
{exp coef:0} = {
6.741100000 -1.57224400
2.771520000 0.99238900
})
(type: [am = p]
{exp coef:0} = {
1.023870000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
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})
(type: [am = p]
{exp coef:0} = {
0.109437000 1.00000000
})
]
%
% BASIS SET: (12s,9p) -> [6s,5p]
argon: "6-311G": [
(type: [am = s]
{exp coef:0} = {
118022.380000000 0.00074700
17683.541000000 0.00579000
4027.765700000 0.02991900
1145.397700000 0.11920600
377.163750000 0.36902800
138.159690000 0.57645900
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(type: [am = s]
{exp coef:0} = {
138.159690000 0.14392700
54.989117000 0.62293800
23.170667000 0.28396400
})
(type: [am = s]
{exp coef:0} = {
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})
(type: [am = s]
{exp coef:0} = {
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})
(type: [am = s]
{exp coef:0} = {
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})
(type: [am = s]
{exp coef:0} = {
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})
(type: [am = p]
{exp coef:0} = {
663.062010000 0.00308200
157.092810000 0.02416500
50.231100000 0.10822300
18.635345000 0.29419200
7.446537000 0.68786200
})
(type: [am = p]
{exp coef:0} = {
7.446537000 -0.12144820
3.095698000 0.16323700
})
(type: [am = p]
{exp coef:0} = {
1.106463000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
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})
(type: [am = p]
{exp coef:0} = {
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})
]
%
% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
potassium: "6-311G": [
(type: [am = s]
{exp coef:0} = {
182594.000000000 0.00022775
27369.000000000 0.00176640
6229.170000000 0.00919497
1764.580000000 0.03745510
577.051000000 0.12204500
210.249000000 0.29899000
})
(type: [am = s]
{exp coef:0} = {
82.617800000 0.40514700
33.233200000 0.29253200
})
(type: [am = s]
{exp coef:0} = {
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})
(type: [am = s]
{exp coef:0} = {
3.334030000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.845544000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.328216000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.036403500 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.017646300 1.00000000
})
(type: [am = p]
{exp coef:0} = {
891.054000000 0.00218429
211.016000000 0.01758910
67.671400000 0.08177750
})
(type: [am = p]
{exp coef:0} = {
25.271500000 0.24565600
10.139000000 0.43398400
4.201860000 0.36237700
})
(type: [am = p]
{exp coef:0} = {
1.625070000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
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})
(type: [am = p]
{exp coef:0} = {
0.246130000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.045440000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.016160000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
13.370000000 0.03160160
3.421000000 0.15687900
1.063000000 0.39058200
})
]
%
% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
calcium: "6-311G": [
(type: [am = s]
{exp coef:0} = {
202699.000000000 0.00022296
30382.500000000 0.00172932
6915.080000000 0.00900226
1959.020000000 0.03666990
640.936000000 0.11941000
233.977000000 0.29182500
})
(type: [am = s]
{exp coef:0} = {
92.289200000 0.40441500
37.254500000 0.29631300
})
(type: [am = s]
{exp coef:0} = {
9.131980000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
3.817790000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.049350000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.428660000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.062822600 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.026016200 1.00000000
})
(type: [am = p]
{exp coef:0} = {
1019.760000000 0.00205986
241.596000000 0.01665010
77.637000000 0.07776460
})
(type: [am = p]
{exp coef:0} = {
29.115400000 0.24180600
11.762600000 0.43257800
4.922890000 0.36732500
})
(type: [am = p]
{exp coef:0} = {
1.906450000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.736900000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.276420000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.060270000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.017910000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
15.080000000 0.03689470
3.926000000 0.17782000
1.233000000 0.42551300
})
]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
gallium: "6-311G": [
(type: [am = s]
{exp coef:0} = {
333800.000000000 0.00083805
50100.000000000 0.00624660
11510.000000000 0.03202800
3292.000000000 0.12709000
1089.000000000 0.39092000
401.000000000 0.54643000
})
(type: [am = s]
{exp coef:0} = {
401.000000000 0.18078000
159.300000000 0.62239000
67.590000000 0.24953000
})
(type: [am = s]
{exp coef:0} = {
24.890000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
10.680000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
3.386000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.331000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.185300000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.066210000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
2181.000000000 0.02256500
515.400000000 0.18363000
164.800000000 0.85984000
})
(type: [am = p]
{exp coef:0} = {
61.400000000 0.34345000
24.980000000 0.50561000
10.440000000 0.26224000
})
(type: [am = p]
{exp coef:0} = {
10.440000000 0.06413000
5.589000000 0.37884000
2.517000000 0.61669000
})
(type: [am = p]
{exp coef:0} = {
1.053000000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.291500000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
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})
(type: [am = p]
{exp coef:0} = {
0.039900000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
67.140000000 0.03095700
18.940000000 0.17480000
6.426000000 0.44346000
2.190000000 0.56702000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.672500000 1.00000000
})
]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
germanium: "6-311G": [
(type: [am = s]
{exp coef:0} = {
357500.000000000 0.00083898
53670.000000000 0.00626350
12300.000000000 0.03203600
3512.000000000 0.12751000
1161.000000000 0.39165000
428.000000000 0.54528000
})
(type: [am = s]
{exp coef:0} = {
428.000000000 0.18160000
170.000000000 0.62248000
72.060000000 0.24872000
})
(type: [am = s]
{exp coef:0} = {
26.690000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
11.500000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
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})
(type: [am = s]
{exp coef:0} = {
1.499000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
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})
(type: [am = s]
{exp coef:0} = {
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})
(type: [am = p]
{exp coef:0} = {
2345.000000000 0.02251400
554.200000000 0.18335000
177.300000000 0.86003000
})
(type: [am = p]
{exp coef:0} = {
66.130000000 0.34306000
26.900000000 0.50652000
11.260000000 0.26141000
})
(type: [am = p]
{exp coef:0} = {
11.260000000 0.06724600
6.116000000 0.37238000
2.819000000 0.61763000
})
(type: [am = p]
{exp coef:0} = {
1.211000000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.356800000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
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})
(type: [am = p]
{exp coef:0} = {
0.060840000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
74.840000000 0.03039000
21.230000000 0.17319000
7.297000000 0.44090000
2.549000000 0.56532000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.816500000 1.00000000
})
]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
arsenic: "6-311G": [
(type: [am = s]
{exp coef:0} = {
381200.000000000 0.00083327
57240.000000000 0.00621980
13110.000000000 0.03203000
3743.000000000 0.12729000
1238.000000000 0.39132000
456.300000000 0.54581000
})
(type: [am = s]
{exp coef:0} = {
456.300000000 0.18097000
181.400000000 0.62180000
77.070000000 0.24988000
})
(type: [am = s]
{exp coef:0} = {
28.570000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
12.360000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
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})
(type: [am = s]
{exp coef:0} = {
1.678000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.276100000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
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})
(type: [am = p]
{exp coef:0} = {
2528.000000000 0.02227100
597.300000000 0.18199000
190.700000000 0.86133000
})
(type: [am = p]
{exp coef:0} = {
70.960000000 0.34338000
28.890000000 0.50598000
12.130000000 0.26128000
})
(type: [am = p]
{exp coef:0} = {
12.130000000 0.06853600
6.533000000 0.38282000
3.028000000 0.60599000
})
(type: [am = p]
{exp coef:0} = {
1.344000000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.582300000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
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})
(type: [am = p]
{exp coef:0} = {
0.086510000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
86.050000000 0.02798900
24.490000000 0.16502000
8.442000000 0.43736000
2.981000000 0.57255000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
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})
]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
selenium: "6-311G": [
(type: [am = s]
{exp coef:0} = {
405400.000000000 0.00083100
60850.000000000 0.00623310
13910.000000000 0.03207100
3989.000000000 0.12636000
1324.000000000 0.38899000
487.000000000 0.54888000
})
(type: [am = s]
{exp coef:0} = {
487.000000000 0.17963000
193.200000000 0.62227000
82.190000000 0.25067000
})
(type: [am = s]
{exp coef:0} = {
30.520000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
13.250000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
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})
(type: [am = s]
{exp coef:0} = {
1.867000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.319000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
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})
(type: [am = p]
{exp coef:0} = {
2706.000000000 0.02214600
638.600000000 0.18180000
203.800000000 0.86155000
})
(type: [am = p]
{exp coef:0} = {
75.960000000 0.34243000
31.020000000 0.50541000
13.050000000 0.26237000
})
(type: [am = p]
{exp coef:0} = {
13.050000000 0.07016300
6.986000000 0.38419000
3.234000000 0.60368000
})
(type: [am = p]
{exp coef:0} = {
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})
(type: [am = p]
{exp coef:0} = {
0.727500000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
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})
(type: [am = p]
{exp coef:0} = {
0.096790000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
99.010000000 0.02559600
28.410000000 0.15459000
9.863000000 0.42878000
3.514000000 0.58620000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
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})
]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
bromine: "6-311G": [
(type: [am = s]
{exp coef:0} = {
439700.000000000 0.00081300
66030.000000000 0.00628500
15140.000000000 0.03192000
4317.000000000 0.12880000
1414.000000000 0.39460000
523.900000000 0.54130000
})
(type: [am = s]
{exp coef:0} = {
523.900000000 0.18310000
207.700000000 0.61760000
86.540000000 0.25380000
})
(type: [am = s]
{exp coef:0} = {
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})
(type: [am = s]
{exp coef:0} = {
12.980000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
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})
(type: [am = s]
{exp coef:0} = {
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(type: [am = s]
{exp coef:0} = {
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})
(type: [am = s]
{exp coef:0} = {
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(type: [am = p]
{exp coef:0} = {
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700.300000000 0.18020000
224.600000000 0.86240000
})
(type: [am = p]
{exp coef:0} = {
82.590000000 0.34400000
33.190000000 0.50710000
14.200000000 0.25900000
})
(type: [am = p]
{exp coef:0} = {
14.200000000 0.07965000
7.438000000 0.37340000
3.526000000 0.60490000
})
(type: [am = p]
{exp coef:0} = {
1.595000000 1.00000000
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(type: [am = p]
{exp coef:0} = {
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})
(type: [am = p]
{exp coef:0} = {
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(type: [am = p]
{exp coef:0} = {
0.109600000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
134.800000000 0.01831000
36.390000000 0.13500000
12.160000000 0.42610000
4.341000000 0.60430000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
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]
%
% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
krypton: "6-311G": [
(type: [am = s]
{exp coef:0} = {
456200.000000000 0.00081110
68460.000000000 0.00625520
15650.000000000 0.03202200
4500.000000000 0.12546000
1497.000000000 0.38666000
550.500000000 0.55188000
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(type: [am = s]
{exp coef:0} = {
550.500000000 0.17711000
218.200000000 0.62248000
92.970000000 0.25279000
})
(type: [am = s]
{exp coef:0} = {
34.590000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
15.120000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
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(type: [am = s]
{exp coef:0} = {
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(type: [am = s]
{exp coef:0} = {
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(type: [am = s]
{exp coef:0} = {
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(type: [am = p]
{exp coef:0} = {
3074.000000000 0.02199800
725.700000000 0.18102000
231.500000000 0.86223000
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(type: [am = p]
{exp coef:0} = {
86.450000000 0.34155000
35.550000000 0.50255000
15.140000000 0.26453000
})
(type: [am = p]
{exp coef:0} = {
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3.799000000 0.58762000
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(type: [am = p]
{exp coef:0} = {
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(type: [am = p]
{exp coef:0} = {
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(type: [am = p]
{exp coef:0} = {
0.119900000 1.00000000
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(type: [(am = d puream = 1)]
{exp coef:0} = {
122.500000000 0.02337700
35.370000000 0.14610000
12.390000000 0.42230000
4.496000000 0.59452000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
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|