mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-03 20:53:54 +01:00
183 lines
5.4 KiB
Plaintext
183 lines
5.4 KiB
Plaintext
|
!----------------------------------------------------------------------
|
||
|
|
! Basis Set Exchange
|
||
|
|
! Version 2.1.0+44.g1191679.dirty
|
||
|
|
! https://www.basissetexchange.org
|
||
|
|
!----------------------------------------------------------------------
|
||
|
|
! Basis set: cc-pV9Z
|
||
|
|
! Description: V7Z6P Valence Octuple Zeta + Polarization on All Atoms
|
||
|
|
! Role: orbital
|
||
|
|
! Version: 0 (Data from the original Basis Set Exchange)
|
||
|
|
!----------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
$DATA
|
||
|
|
|
||
|
|
NEON
|
||
|
|
S 22
|
||
|
|
1 23015748. 0.96756722E-07
|
||
|
|
2 3406478.0 0.76022733E-06
|
||
|
|
3 766405.0 0.41194508E-05
|
||
|
|
4 209480.0 0.18538108E-04
|
||
|
|
5 65557.0 0.71219188E-04
|
||
|
|
6 22993.0 0.23862683E-03
|
||
|
|
7 8855.08 0.72101492E-03
|
||
|
|
8 3650.99 0.20419452E-02
|
||
|
|
9 1573.22 0.55616242E-02
|
||
|
|
10 697.005 0.014639531
|
||
|
|
11 315.652 0.036543265
|
||
|
|
12 146.443 0.083450105
|
||
|
|
13 69.7874 0.166351823
|
||
|
|
14 34.1501 0.270049550
|
||
|
|
15 17.1191 0.313567680
|
||
|
|
16 8.712439 0.205463367
|
||
|
|
17 4.389713 0.051063387
|
||
|
|
18 2.197222 0.29358374E-02
|
||
|
|
19 1.083037 0.13729280E-02
|
||
|
|
20 0.533987 0.12730329E-03
|
||
|
|
21 0.262870 0.15282880E-03
|
||
|
|
22 0.119039 -0.11012535E-04
|
||
|
|
S 22
|
||
|
|
1 23015748. -0.22720964E-07
|
||
|
|
2 3406478.0 -0.17853772E-06
|
||
|
|
3 766405.0 -0.96732804E-06
|
||
|
|
4 209480.0 -0.43539656E-05
|
||
|
|
5 65557.0 -0.16725280E-04
|
||
|
|
6 22993.0 -0.56068386E-04
|
||
|
|
7 8855.08 -0.16947290E-03
|
||
|
|
8 3650.99 -0.48085599E-03
|
||
|
|
9 1573.22 -0.13136901E-02
|
||
|
|
10 697.005 -0.34855166E-02
|
||
|
|
11 315.652 -0.88381618E-02
|
||
|
|
12 146.443 -0.020871370
|
||
|
|
13 69.7874 -0.044373979
|
||
|
|
14 34.1501 -0.081942970
|
||
|
|
15 17.1191 -0.122396921
|
||
|
|
16 8.712439 -0.118011700
|
||
|
|
17 4.389713 0.013627065
|
||
|
|
18 2.197222 0.253785226
|
||
|
|
19 1.083037 0.415609871
|
||
|
|
20 0.533987 0.342535651
|
||
|
|
21 0.262870 0.115384134
|
||
|
|
22 0.119039 0.60878761E-02
|
||
|
|
S 1
|
||
|
|
1 17.1191 1.0
|
||
|
|
S 1
|
||
|
|
1 8.712439 1.0
|
||
|
|
S 1
|
||
|
|
1 4.389713 1.0
|
||
|
|
S 1
|
||
|
|
1 2.197222 1.0
|
||
|
|
S 1
|
||
|
|
1 1.083037 1.0
|
||
|
|
S 1
|
||
|
|
1 0.533987 1.0
|
||
|
|
S 1
|
||
|
|
1 0.262870 1.0
|
||
|
|
S 1
|
||
|
|
1 0.119039 1.0
|
||
|
|
P 16
|
||
|
|
1 11543.6 0.17507069E-05
|
||
|
|
2 2912.15 0.13632768E-04
|
||
|
|
3 997.684 0.75339633E-04
|
||
|
|
4 383.643 0.36253157E-03
|
||
|
|
5 158.531 0.15198830E-02
|
||
|
|
6 69.5342 0.54886444E-02
|
||
|
|
7 32.0060 0.017020535
|
||
|
|
8 15.2805 0.045765537
|
||
|
|
9 7.509001 0.103909456
|
||
|
|
10 3.762138 0.186591522
|
||
|
|
11 1.898376 0.257630627
|
||
|
|
12 0.9575798 0.277311429
|
||
|
|
13 0.4820758 0.228269004
|
||
|
|
14 0.2419713 0.122890814
|
||
|
|
15 0.1195759 0.028353858
|
||
|
|
16 0.0485331 0.62584132E-03
|
||
|
|
P 1
|
||
|
|
1 7.509001 1.0
|
||
|
|
P 1
|
||
|
|
1 3.762138 1.0
|
||
|
|
P 1
|
||
|
|
1 1.898376 1.0
|
||
|
|
P 1
|
||
|
|
1 0.9575798 1.0
|
||
|
|
P 1
|
||
|
|
1 0.4820758 1.0
|
||
|
|
P 1
|
||
|
|
1 0.2419713 1.0
|
||
|
|
P 1
|
||
|
|
1 0.1195759 1.0
|
||
|
|
P 1
|
||
|
|
1 0.0485331 1.0
|
||
|
|
D 1
|
||
|
|
1 34.58927 1.0
|
||
|
|
D 1
|
||
|
|
1 18.05574 1.0
|
||
|
|
D 1
|
||
|
|
1 9.425175 1.0
|
||
|
|
D 1
|
||
|
|
1 4.919981 1.0
|
||
|
|
D 1
|
||
|
|
1 2.568251 1.0
|
||
|
|
D 1
|
||
|
|
1 1.340638 1.0
|
||
|
|
D 1
|
||
|
|
1 0.699819 1.0
|
||
|
|
D 1
|
||
|
|
1 0.365308 1.0
|
||
|
|
F 1
|
||
|
|
1 19.56700 1.0
|
||
|
|
F 1
|
||
|
|
1 10.78116 1.0
|
||
|
|
F 1
|
||
|
|
1 5.939372 1.0
|
||
|
|
F 1
|
||
|
|
1 3.272016 1.0
|
||
|
|
F 1
|
||
|
|
1 1.802562 1.0
|
||
|
|
F 1
|
||
|
|
1 0.993036 1.0
|
||
|
|
F 1
|
||
|
|
1 0.547066 1.0
|
||
|
|
G 1
|
||
|
|
1 21.36836 1.0
|
||
|
|
G 1
|
||
|
|
1 11.43646 1.0
|
||
|
|
G 1
|
||
|
|
1 6.120854 1.0
|
||
|
|
G 1
|
||
|
|
1 3.275913 1.0
|
||
|
|
G 1
|
||
|
|
1 1.753286 1.0
|
||
|
|
G 1
|
||
|
|
1 0.938368 1.0
|
||
|
|
H 1
|
||
|
|
1 14.43023 1.0
|
||
|
|
H 1
|
||
|
|
1 7.868231 1.0
|
||
|
|
H 1
|
||
|
|
1 4.290234 1.0
|
||
|
|
H 1
|
||
|
|
1 2.339294 1.0
|
||
|
|
H 1
|
||
|
|
1 1.275524 1.0
|
||
|
|
I 1
|
||
|
|
1 14.82015 1.0
|
||
|
|
I 1
|
||
|
|
1 7.647065 1.0
|
||
|
|
I 1
|
||
|
|
1 3.945816 1.0
|
||
|
|
I 1
|
||
|
|
1 2.036005 1.0
|
||
|
|
J 1
|
||
|
|
1 10.58400 1.0
|
||
|
|
J 1
|
||
|
|
1 5.040000 1.0
|
||
|
|
J 1
|
||
|
|
1 2.400000 1.0
|
||
|
|
K 1
|
||
|
|
1 9.453225 1.0
|
||
|
|
K 1
|
||
|
|
1 4.460690 1.0
|
||
|
|
L 1
|
||
|
|
1 6.49 1.0
|
||
|
|
$END
|