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QuantumPackage/data/basis/d-aug-cc-pvtz

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2020-02-04 19:04:36 +01:00
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: d-aug-cc-pVTZ
! Description: VTZ2PD Valence Triple Zeta + Polarization + Diffuse
! Role: orbital
! Version: 0 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 5
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
4 0.3258000 0.5039030
5 0.1027000 0.3834210
S 1
1 0.3258000 1.0000000
S 1
1 0.1027000 1.0000000
S 1
1 0.0252600 1.0000000
S 1
1 0.00621 1.000000
P 1
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
P 1
1 0.1020000 1.0000000
P 1
1 0.0268 1.000000
D 1
1 1.0570000 1.0000000
D 1
1 0.2470000 1.0000000
D 1
1 0.0577 1.000000
HELIUM
S 6
1 234.0000000 0.0025870
2 35.1600000 0.0195330
3 7.9890000 0.0909980
4 2.2120000 0.2720500
5 0.6669000 0.4780650
6 0.2089000 0.3077370
S 1
1 0.6669000 1.0000000
S 1
1 0.2089000 1.0000000
S 1
1 0.0513800 1.0000000
S 1
1 0.0126 1.000000
P 1
1 3.0440000 1.0000000
P 1
1 0.7580000 1.0000000
P 1
1 0.1993000 1.0000000
P 1
1 0.0524 1.000000
D 1
1 1.9650000 1.0000000
D 1
1 0.4592000 1.0000000
D 1
1 0.1070 1.000000
BORON
S 10
1 5473.0000000 0.0005550
2 820.9000000 0.0042910
3 186.8000000 0.0219490
4 52.8300000 0.0844410
5 17.0800000 0.2385570
6 5.9990000 0.4350720
7 2.2080000 0.3419550
8 0.5879000 0.0368560
9 0.2415000 -0.0095450
10 0.0861000 0.0023680
S 10
1 5473.0000000 -0.0001120
2 820.9000000 -0.0008680
3 186.8000000 -0.0044840
4 52.8300000 -0.0176830
5 17.0800000 -0.0536390
6 5.9990000 -0.1190050
7 2.2080000 -0.1658240
8 0.5879000 0.1201070
9 0.2415000 0.5959810
10 0.0861000 0.4110210
S 1
1 0.5879000 1.0000000
S 1
1 0.0861000 1.0000000
S 1
1 0.0291400 1.0000000
S 1
1 0.00986 1.000000
P 5
1 12.0500000 0.0131180
2 2.6130000 0.0798960
3 0.7475000 0.2772750
4 0.2385000 0.5042700
5 0.0769800 0.3536800
P 1
1 0.2385000 1.0000000
P 1
1 0.0769800 1.0000000
P 1
1 0.0209600 1.0000000
P 1
1 0.00571 1.000000
D 1
1 0.6610000 1.0000000
D 1
1 0.1990000 1.0000000
D 1
1 0.0604000 1.0000000
D 1
1 0.0183 1.000000
F 1
1 0.4900000 1.0000000
F 1
1 0.1630000 1.0000000
F 1
1 0.0542 1.000000
CARBON
S 10
1 8236.0000000 0.0005310
2 1235.0000000 0.0041080
3 280.8000000 0.0210870
4 79.2700000 0.0818530
5 25.5900000 0.2348170
6 8.9970000 0.4344010
7 3.3190000 0.3461290
8 0.9059000 0.0393780
9 0.3643000 -0.0089830
10 0.1285000 0.0023850
S 10
1 8236.0000000 -0.0001130
2 1235.0000000 -0.0008780
3 280.8000000 -0.0045400
4 79.2700000 -0.0181330
5 25.5900000 -0.0557600
6 8.9970000 -0.1268950
7 3.3190000 -0.1703520
8 0.9059000 0.1403820
9 0.3643000 0.5986840
10 0.1285000 0.3953890
S 1
1 0.9059000 1.0000000
S 1
1 0.1285000 1.0000000
S 1
1 0.0440200 1.0000000
S 1
1 0.0151 1.000000
P 5
1 18.7100000 0.0140310
2 4.1330000 0.0868660
3 1.2000000 0.2902160
4 0.3827000 0.5010080
5 0.1209000 0.3434060
P 1
1 0.3827000 1.0000000
P 1
1 0.1209000 1.0000000
P 1
1 0.0356900 1.0000000
P 1
1 0.0105 1.000000
D 1
1 1.0970000 1.0000000
D 1
1 0.3180000 1.0000000
D 1
1 0.1000000 1.0000000
D 1
1 0.0314 1.000000
F 1
1 0.7610000 1.0000000
F 1
1 0.2680000 1.0000000
F 1
1 0.0944 1.000000
NITROGEN
S 10
1 11420.0000000 0.0005230
2 1712.0000000 0.0040450
3 389.3000000 0.0207750
4 110.0000000 0.0807270
5 35.5700000 0.2330740
6 12.5400000 0.4335010
7 4.6440000 0.3474720
8 1.2930000 0.0412620
9 0.5118000 -0.0085080
10 0.1787000 0.0023840
S 10
1 11420.0000000 -0.0001150
2 1712.0000000 -0.0008950
3 389.3000000 -0.0046240
4 110.0000000 -0.0185280
5 35.5700000 -0.0573390
6 12.5400000 -0.1320760
7 4.6440000 -0.1725100
8 1.2930000 0.1518140
9 0.5118000 0.5999440
10 0.1787000 0.3874620
S 1
1 1.2930000 1.0000000
S 1
1 0.1787000 1.0000000
S 1
1 0.0576000 1.0000000
S 1
1 0.0186 1.000000
P 5
1 26.6300000 0.0146700
2 5.9480000 0.0917640
3 1.7420000 0.2986830
4 0.5550000 0.4984870
5 0.1725000 0.3370230
P 1
1 0.5550000 1.0000000
P 1
1 0.1725000 1.0000000
P 1
1 0.0491000 1.0000000
P 1
1 0.0140 1.000000
D 1
1 1.6540000 1.0000000
D 1
1 0.4690000 1.0000000
D 1
1 0.1510000 1.0000000
D 1
1 0.0486 1.000000
F 1
1 1.0930000 1.0000000
F 1
1 0.3640000 1.0000000
F 1
1 0.1210 1.000000
OXYGEN
S 10
1 15330.0000000 0.0005080
2 2299.0000000 0.0039290
3 522.4000000 0.0202430
4 147.3000000 0.0791810
5 47.5500000 0.2306870
6 16.7600000 0.4331180
7 6.2070000 0.3502600
8 1.7520000 0.0427280
9 0.6882000 -0.0081540
10 0.2384000 0.0023810
S 10
1 15330.0000000 -0.0001150
2 2299.0000000 -0.0008950
3 522.4000000 -0.0046360
4 147.3000000 -0.0187240
5 47.5500000 -0.0584630
6 16.7600000 -0.1364630
7 6.2070000 -0.1757400
8 1.7520000 0.1609340
9 0.6882000 0.6034180
10 0.2384000 0.3787650
S 1
1 1.7520000 1.0000000
S 1
1 0.2384000 1.0000000
S 1
1 0.0737600 1.0000000
S 1
1 0.0228 1.000000
P 5
1 34.4600000 0.0159280
2 7.7490000 0.0997400
3 2.2800000 0.3104920
4 0.7156000 0.4910260
5 0.2140000 0.3363370
P 1
1 0.7156000 1.0000000
P 1
1 0.2140000 1.0000000
P 1
1 0.0597400 1.0000000
P 1
1 0.0167 1.000000
D 1
1 2.3140000 1.0000000
D 1
1 0.6450000 1.0000000
D 1
1 0.2140000 1.0000000
D 1
1 0.0710 1.000000
F 1
1 1.4280000 1.0000000
F 1
1 0.5000000 1.0000000
F 1
1 0.1750 1.000000
FLUORINE
S 10
1 19500.0000000 0.0005070
2 2923.0000000 0.0039230
3 664.5000000 0.0202000
4 187.5000000 0.0790100
5 60.6200000 0.2304390
6 21.4200000 0.4328720
7 7.9500000 0.3499640
8 2.2570000 0.0432330
9 0.8815000 -0.0078920
10 0.3041000 0.0023840
S 10
1 19500.0000000 -0.0001170
2 2923.0000000 -0.0009120
3 664.5000000 -0.0047170
4 187.5000000 -0.0190860
5 60.6200000 -0.0596550
6 21.4200000 -0.1400100
7 7.9500000 -0.1767820
8 2.2570000 0.1716250
9 0.8815000 0.6050430
10 0.3041000 0.3695120
S 1
1 2.2570000 1.0000000
S 1
1 0.3041000 1.0000000
S 1
1 0.0915800 1.0000000
S 1
1 0.0276 1.000000
P 5
1 43.8800000 0.0166650
2 9.9260000 0.1044720
3 2.9300000 0.3172600
4 0.9132000 0.4873430
5 0.2672000 0.3346040
P 1
1 0.9132000 1.0000000
P 1
1 0.2672000 1.0000000
P 1
1 0.0736100 1.0000000
P 1
1 0.0203 1.000000
D 1
1 3.1070000 1.0000000
D 1
1 0.8550000 1.0000000
D 1
1 0.2920000 1.0000000
D 1
1 0.0997 1.000000
F 1
1 1.9170000 1.0000000
F 1
1 0.7240000 1.0000000
F 1
1 0.2730 1.000000
NEON
S 10
1 24350.0000000 0.0005020
2 3650.0000000 0.0038810
3 829.6000000 0.0199970
4 234.0000000 0.0784180
5 75.6100000 0.2296760
6 26.7300000 0.4327220
7 9.9270000 0.3506420
8 2.8360000 0.0439110
9 1.1020000 -0.0076450
10 0.3782000 0.0023750
S 10
1 24350.0000000 -0.0001180
2 3650.0000000 -0.0009150
3 829.6000000 -0.0047370
4 234.0000000 -0.0192330
5 75.6100000 -0.0603690
6 26.7300000 -0.1425080
7 9.9270000 -0.1777100
8 2.8360000 0.1773520
9 1.1020000 0.6058360
10 0.3782000 0.3651090
S 1
1 2.8360000 1.0000000
S 1
1 0.3782000 1.0000000
S 1
1 0.1133000 1.0000000
S 1
1 0.0339 1.000000
P 5
1 54.7000000 0.0171510
2 12.4300000 0.1076560
3 3.6790000 0.3216810
4 1.1430000 0.4852320
5 0.3300000 0.3325840
P 1
1 1.1430000 1.0000000
P 1
1 0.3300000 1.0000000
P 1
1 0.0917500 1.0000000
P 1
1 0.0255 1.000000
D 1
1 4.0140000 1.0000000
D 1
1 1.0960000 1.0000000
D 1
1 0.3860000 1.0000000
D 1
1 0.1360 1.000000
F 1
1 2.5440000 1.0000000
F 1
1 1.0840000 1.0000000
F 1
1 0.4620 1.000000
$END