mirror of
https://github.com/QuantumPackage/qp2.git
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1062 lines
36 KiB
Plaintext
1062 lines
36 KiB
Plaintext
!----------------------------------------------------------------------
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! Basis Set Exchange
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! Version 2.1.0+44.g1191679.dirty
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! https://www.basissetexchange.org
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!----------------------------------------------------------------------
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! Basis set: jun-cc-pV(T+d)Z
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! Description: jun-cc-pV(T+d)Z basis of Papajak/Truhlar
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! Role: orbital
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! Version: 0 (Data from the Original Basis Set Exchange)
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!----------------------------------------------------------------------
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$DATA
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HYDROGEN
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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|
1 0.3258000 1.0000000
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S 1
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|
1 0.1027000 1.0000000
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P 1
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|
1 1.4070000 1.0000000
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P 1
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|
1 0.3880000 1.0000000
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D 1
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1 1.0570000 1.0000000
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HELIUM
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S 4
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1 234.0000000 0.0025870
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2 35.1600000 0.0195330
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3 7.9890000 0.0909980
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4 2.2120000 0.2720500
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S 1
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|
1 0.6669000 1.0000000
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|
S 1
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|
1 0.2089000 1.0000000
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P 1
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1 3.0440000 1.0000000
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P 1
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1 0.7580000 1.0000000
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D 1
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1 1.9650000 1.0000000
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LITHIUM
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S 9
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1 5988.0000000 0.0001330
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2 898.9000000 0.0010250
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3 205.9000000 0.0052720
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4 59.2400000 0.0209290
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5 19.8700000 0.0663400
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6 7.4060000 0.1657750
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7 2.9300000 0.3150380
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8 1.1890000 0.3935230
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9 0.4798000 0.1908700
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S 9
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|
1 5988.0000000 -0.0000210
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2 898.9000000 -0.0001610
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3 205.9000000 -0.0008200
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|
4 59.2400000 -0.0033260
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5 19.8700000 -0.0105190
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6 7.4060000 -0.0280970
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7 2.9300000 -0.0559360
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8 1.1890000 -0.0992370
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9 0.4798000 -0.1121890
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S 1
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|
1 0.0750900 1.0000000
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|
S 1
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|
1 0.0283200 1.0000000
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|
S 1
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|
1 0.0076000 1.0000000
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P 3
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1 3.2660000 0.0086300
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2 0.6511000 0.0475380
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3 0.1696000 0.2097720
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P 1
|
|
1 0.0557800 1.0000000
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|
P 1
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|
1 0.0205000 1.0000000
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|
P 1
|
|
1 0.0091000 1.0000000
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|
D 1
|
|
1 0.1874000 1.0000000
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|
D 1
|
|
1 0.0801000 1.0000000
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|
D 1
|
|
1 0.0371000 1.0000000
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|
F 1
|
|
1 0.1829000 1.0000000
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BERYLLIUM
|
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S 9
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|
1 6863.0000000 0.0002360
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2 1030.0000000 0.0018260
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3 234.7000000 0.0094520
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4 66.5600000 0.0379570
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5 21.6900000 0.1199650
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6 7.7340000 0.2821620
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7 2.9160000 0.4274040
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8 1.1300000 0.2662780
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9 0.1101000 -0.0072750
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S 9
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|
1 6863.0000000 -0.0000430
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2 1030.0000000 -0.0003330
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|
3 234.7000000 -0.0017360
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4 66.5600000 -0.0070120
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5 21.6900000 -0.0231260
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6 7.7340000 -0.0581380
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7 2.9160000 -0.1145560
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8 1.1300000 -0.1359080
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9 0.1101000 0.5774410
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S 1
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|
1 0.2577000 1.0000000
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S 1
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|
1 0.0440900 1.0000000
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S 1
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|
1 0.0150300 1.0000000
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P 3
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|
1 7.4360000 0.0107360
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2 1.5770000 0.0628540
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3 0.4352000 0.2481800
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P 1
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1 0.1438000 1.0000000
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P 1
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1 0.0499400 1.0000000
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P 1
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1 0.0070600 1.0000000
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D 1
|
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1 0.3480000 1.0000000
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D 1
|
|
1 0.1803000 1.0000000
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D 1
|
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1 0.0654000 1.0000000
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F 1
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1 0.3250000 1.0000000
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BORON
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S 8
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1 5473.0000000 0.0005550
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2 820.9000000 0.0042910
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3 186.8000000 0.0219490
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4 52.8300000 0.0844410
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5 17.0800000 0.2385570
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6 5.9990000 0.4350720
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7 2.2080000 0.3419550
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8 0.2415000 -0.0095450
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S 8
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1 5473.0000000 -0.0001120
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2 820.9000000 -0.0008680
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3 186.8000000 -0.0044840
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4 52.8300000 -0.0176830
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5 17.0800000 -0.0536390
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6 5.9990000 -0.1190050
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7 2.2080000 -0.1658240
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8 0.2415000 0.5959810
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S 1
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1 0.5879000 1.0000000
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S 1
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1 0.0861000 1.0000000
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S 1
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1 0.0291400 1.0000000
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P 3
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1 12.0500000 0.0131180
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2 2.6130000 0.0798960
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3 0.7475000 0.2772750
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P 1
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|
1 0.2385000 1.0000000
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|
P 1
|
|
1 0.0769800 1.0000000
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P 1
|
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1 0.0209600 1.0000000
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D 1
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1 0.6610000 1.0000000
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D 1
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1 0.1990000 1.0000000
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D 1
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1 0.0604000 1.0000000
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F 1
|
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1 0.4900000 1.0000000
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|
CARBON
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S 8
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1 8236.0000000 0.0005310
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2 1235.0000000 0.0041080
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3 280.8000000 0.0210870
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4 79.2700000 0.0818530
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5 25.5900000 0.2348170
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6 8.9970000 0.4344010
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7 3.3190000 0.3461290
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8 0.3643000 -0.0089830
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S 8
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|
1 8236.0000000 -0.0001130
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2 1235.0000000 -0.0008780
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3 280.8000000 -0.0045400
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4 79.2700000 -0.0181330
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5 25.5900000 -0.0557600
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6 8.9970000 -0.1268950
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7 3.3190000 -0.1703520
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8 0.3643000 0.5986840
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S 1
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|
1 0.9059000 1.0000000
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S 1
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1 0.1285000 1.0000000
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S 1
|
|
1 0.0440200 1.0000000
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P 3
|
|
1 18.7100000 0.0140310
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2 4.1330000 0.0868660
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3 1.2000000 0.2902160
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P 1
|
|
1 0.3827000 1.0000000
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|
P 1
|
|
1 0.1209000 1.0000000
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|
P 1
|
|
1 0.0356900 1.0000000
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|
D 1
|
|
1 1.0970000 1.0000000
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|
D 1
|
|
1 0.3180000 1.0000000
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|
D 1
|
|
1 0.1000000 1.0000000
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F 1
|
|
1 0.7610000 1.0000000
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|
|
NITROGEN
|
|
S 8
|
|
1 11420.0000000 0.0005230
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2 1712.0000000 0.0040450
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3 389.3000000 0.0207750
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4 110.0000000 0.0807270
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|
5 35.5700000 0.2330740
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|
6 12.5400000 0.4335010
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7 4.6440000 0.3474720
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|
8 0.5118000 -0.0085080
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|
S 8
|
|
1 11420.0000000 -0.0001150
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|
2 1712.0000000 -0.0008950
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|
3 389.3000000 -0.0046240
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|
4 110.0000000 -0.0185280
|
|
5 35.5700000 -0.0573390
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|
6 12.5400000 -0.1320760
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|
7 4.6440000 -0.1725100
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|
8 0.5118000 0.5999440
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|
S 1
|
|
1 1.2930000 1.0000000
|
|
S 1
|
|
1 0.1787000 1.0000000
|
|
S 1
|
|
1 0.0576000 1.0000000
|
|
P 3
|
|
1 26.6300000 0.0146700
|
|
2 5.9480000 0.0917640
|
|
3 1.7420000 0.2986830
|
|
P 1
|
|
1 0.5550000 1.0000000
|
|
P 1
|
|
1 0.1725000 1.0000000
|
|
P 1
|
|
1 0.0491000 1.0000000
|
|
D 1
|
|
1 1.6540000 1.0000000
|
|
D 1
|
|
1 0.4690000 1.0000000
|
|
D 1
|
|
1 0.1510000 1.0000000
|
|
F 1
|
|
1 1.0930000 1.0000000
|
|
|
|
OXYGEN
|
|
S 8
|
|
1 15330.0000000 0.0005080
|
|
2 2299.0000000 0.0039290
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|
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 0.6882000 -0.0081540
|
|
S 8
|
|
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 0.6882000 0.6034180
|
|
S 1
|
|
1 1.7520000 1.0000000
|
|
S 1
|
|
1 0.2384000 1.0000000
|
|
S 1
|
|
1 0.0737600 1.0000000
|
|
P 3
|
|
1 34.4600000 0.0159280
|
|
2 7.7490000 0.0997400
|
|
3 2.2800000 0.3104920
|
|
P 1
|
|
1 0.7156000 1.0000000
|
|
P 1
|
|
1 0.2140000 1.0000000
|
|
P 1
|
|
1 0.0597400 1.0000000
|
|
D 1
|
|
1 2.3140000 1.0000000
|
|
D 1
|
|
1 0.6450000 1.0000000
|
|
D 1
|
|
1 0.2140000 1.0000000
|
|
F 1
|
|
1 1.4280000 1.0000000
|
|
|
|
FLUORINE
|
|
S 8
|
|
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 0.8815000 -0.0078920
|
|
S 8
|
|
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 0.8815000 0.6050430
|
|
S 1
|
|
1 2.2570000 1.0000000
|
|
S 1
|
|
1 0.3041000 1.0000000
|
|
S 1
|
|
1 0.0915800 1.0000000
|
|
P 3
|
|
1 43.8800000 0.0166650
|
|
2 9.9260000 0.1044720
|
|
3 2.9300000 0.3172600
|
|
P 1
|
|
1 0.9132000 1.0000000
|
|
P 1
|
|
1 0.2672000 1.0000000
|
|
P 1
|
|
1 0.0736100 1.0000000
|
|
D 1
|
|
1 3.1070000 1.0000000
|
|
D 1
|
|
1 0.8550000 1.0000000
|
|
D 1
|
|
1 0.2920000 1.0000000
|
|
F 1
|
|
1 1.9170000 1.0000000
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|
|
|
NEON
|
|
S 8
|
|
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 1.1020000 -0.0076450
|
|
S 8
|
|
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 1.1020000 0.6058360
|
|
S 1
|
|
1 2.8360000 1.0000000
|
|
S 1
|
|
1 0.3782000 1.0000000
|
|
S 1
|
|
1 0.1133000 1.0000000
|
|
P 3
|
|
1 54.7000000 0.0171510
|
|
2 12.4300000 0.1076560
|
|
3 3.6790000 0.3216810
|
|
P 1
|
|
1 1.1430000 1.0000000
|
|
P 1
|
|
1 0.3300000 1.0000000
|
|
P 1
|
|
1 0.0917500 1.0000000
|
|
D 1
|
|
1 4.0140000 1.0000000
|
|
D 1
|
|
1 1.0960000 1.0000000
|
|
D 1
|
|
1 0.3860000 1.0000000
|
|
F 1
|
|
1 2.5440000 1.0000000
|
|
|
|
SODIUM
|
|
S 14
|
|
1 423000.0000000 0.180618E-04
|
|
2 63340.0000000 0.140430E-03
|
|
3 14410.0000000 0.738438E-03
|
|
4 4077.0000000 0.311182E-02
|
|
5 1328.0000000 0.112081E-01
|
|
6 478.6000000 0.352828E-01
|
|
7 186.2000000 0.959897E-01
|
|
8 76.9200000 0.213735E+00
|
|
9 33.3200000 0.348688E+00
|
|
10 15.0000000 0.324566E+00
|
|
11 6.8690000 0.112633E+00
|
|
12 2.6830000 0.706797E-02
|
|
13 1.1090000 0.598010E-03
|
|
14 0.0601500 -0.530870E-05
|
|
S 14
|
|
1 423000.0000000 -0.440653E-05
|
|
2 63340.0000000 -0.343443E-04
|
|
3 14410.0000000 -0.180114E-03
|
|
4 4077.0000000 -0.763900E-03
|
|
5 1328.0000000 -0.275248E-02
|
|
6 478.6000000 -0.886016E-02
|
|
7 186.2000000 -0.247939E-01
|
|
8 76.9200000 -0.605995E-01
|
|
9 33.3200000 -0.116446E+00
|
|
10 15.0000000 -0.162437E+00
|
|
11 6.8690000 -0.438891E-01
|
|
12 2.6830000 0.337917E+00
|
|
13 1.1090000 0.561347E+00
|
|
14 0.0601500 0.406754E-02
|
|
S 14
|
|
1 423000.0000000 0.663019E-06
|
|
2 63340.0000000 0.515769E-05
|
|
3 14410.0000000 0.271250E-04
|
|
4 4077.0000000 0.114635E-03
|
|
5 1328.0000000 0.415118E-03
|
|
6 478.6000000 0.132978E-02
|
|
7 186.2000000 0.375595E-02
|
|
8 76.9200000 0.914025E-02
|
|
9 33.3200000 0.179859E-01
|
|
10 15.0000000 0.251477E-01
|
|
11 6.8690000 0.763522E-02
|
|
12 2.6830000 -0.614589E-01
|
|
13 1.1090000 -0.115721E+00
|
|
14 0.0601500 0.626406E+00
|
|
S 1
|
|
1 0.4540000 1.0000000
|
|
S 1
|
|
1 0.0238200 1.0000000
|
|
S 1
|
|
1 0.0066500 1.0000000
|
|
P 8
|
|
1 243.3000000 0.224392E-02
|
|
2 57.3900000 0.173997E-01
|
|
3 18.1000000 0.774125E-01
|
|
4 6.5750000 0.219102E+00
|
|
5 2.5210000 0.378522E+00
|
|
6 0.9607000 0.394902E+00
|
|
7 0.3512000 0.160424E+00
|
|
8 0.0982700 0.233311E-02
|
|
P 8
|
|
1 243.3000000 -0.222401E-03
|
|
2 57.3900000 -0.174277E-02
|
|
3 18.1000000 -0.775456E-02
|
|
4 6.5750000 -0.225187E-01
|
|
5 2.5210000 -0.384330E-01
|
|
6 0.9607000 -0.450177E-01
|
|
7 0.3512000 -0.192132E-01
|
|
8 0.0982700 0.182697E+00
|
|
P 1
|
|
1 0.0373400 1.0000000
|
|
P 1
|
|
1 0.0150000 1.0000000
|
|
P 1
|
|
1 0.0070000 1.0000000
|
|
D 1
|
|
1 0.1367000 1.0000000
|
|
D 1
|
|
1 0.0636000 1.0000000
|
|
D 1
|
|
1 0.0223000 1.0000000
|
|
F 1
|
|
1 0.1397000 1.0000000
|
|
|
|
MAGNESIUM
|
|
S 13
|
|
1 164900.0000000 0.729929E-04
|
|
2 24710.0000000 0.566652E-03
|
|
3 5628.0000000 0.296269E-02
|
|
4 1596.0000000 0.122962E-01
|
|
5 521.0000000 0.427324E-01
|
|
6 188.0000000 0.123013E+00
|
|
7 73.0100000 0.274832E+00
|
|
8 29.9000000 0.401818E+00
|
|
9 12.5400000 0.264697E+00
|
|
10 4.3060000 0.332612E-01
|
|
11 1.8260000 -0.441335E-02
|
|
12 0.7417000 0.206024E-02
|
|
13 0.0761200 0.708195E-03
|
|
S 13
|
|
1 164900.0000000 -0.184248E-04
|
|
2 24710.0000000 -0.143500E-03
|
|
3 5628.0000000 -0.748710E-03
|
|
4 1596.0000000 -0.314407E-02
|
|
5 521.0000000 -0.110481E-01
|
|
6 188.0000000 -0.336058E-01
|
|
7 73.0100000 -0.825946E-01
|
|
8 29.9000000 -0.159314E+00
|
|
9 12.5400000 -0.152888E+00
|
|
10 4.3060000 0.190849E+00
|
|
11 1.8260000 0.579964E+00
|
|
12 0.7417000 0.372029E+00
|
|
13 0.0761200 -0.119344E-01
|
|
S 13
|
|
1 164900.0000000 0.355176E-05
|
|
2 24710.0000000 0.276420E-04
|
|
3 5628.0000000 0.144404E-03
|
|
4 1596.0000000 0.605744E-03
|
|
5 521.0000000 0.213527E-02
|
|
6 188.0000000 0.649934E-02
|
|
7 73.0100000 0.161446E-01
|
|
8 29.9000000 0.315766E-01
|
|
9 12.5400000 0.316374E-01
|
|
10 4.3060000 -0.439140E-01
|
|
11 1.8260000 -0.151093E+00
|
|
12 0.7417000 -0.217668E+00
|
|
13 0.0761200 0.547245E+00
|
|
S 1
|
|
1 0.1457000 1.0000000
|
|
S 1
|
|
1 0.0331000 1.0000000
|
|
S 1
|
|
1 0.0129000 1.0000000
|
|
P 8
|
|
1 316.9000000 0.207532E-02
|
|
2 74.8600000 0.162869E-01
|
|
3 23.7200000 0.738697E-01
|
|
4 8.6690000 0.214297E+00
|
|
5 3.3630000 0.382154E+00
|
|
6 1.3100000 0.398178E+00
|
|
7 0.4911000 0.152878E+00
|
|
8 0.2364000 -0.437540E-02
|
|
P 8
|
|
1 316.9000000 -0.329727E-03
|
|
2 74.8600000 -0.258754E-02
|
|
3 23.7200000 -0.119120E-01
|
|
4 8.6690000 -0.350227E-01
|
|
5 3.3630000 -0.639968E-01
|
|
6 1.3100000 -0.704436E-01
|
|
7 0.4911000 -0.375836E-01
|
|
8 0.2364000 0.177043E+00
|
|
P 1
|
|
1 0.0873300 1.0000000
|
|
P 1
|
|
1 0.0323700 1.0000000
|
|
P 1
|
|
1 0.0074500 1.0000000
|
|
D 1
|
|
1 0.2940000 1.0000000
|
|
D 1
|
|
1 0.1260000 1.0000000
|
|
D 1
|
|
1 0.0468000 1.0000000
|
|
F 1
|
|
1 0.2520000 1.0000000
|
|
|
|
ALUMINUM
|
|
S 13
|
|
1 205500.0000000 0.678836E-04
|
|
2 30780.0000000 0.527149E-03
|
|
3 7006.0000000 0.276203E-02
|
|
4 1985.0000000 0.114728E-01
|
|
5 649.1000000 0.398188E-01
|
|
6 235.0000000 0.115040E+00
|
|
7 91.6200000 0.260887E+00
|
|
8 37.6700000 0.396386E+00
|
|
9 15.9100000 0.284597E+00
|
|
10 5.8500000 0.444583E-01
|
|
11 2.5420000 -0.489838E-02
|
|
12 1.0570000 0.261253E-02
|
|
13 0.1455000 0.722068E-03
|
|
S 13
|
|
1 205500.0000000 -0.176377E-04
|
|
2 30780.0000000 -0.137195E-03
|
|
3 7006.0000000 -0.718910E-03
|
|
4 1985.0000000 -0.301146E-02
|
|
5 649.1000000 -0.106014E-01
|
|
6 235.0000000 -0.321345E-01
|
|
7 91.6200000 -0.803156E-01
|
|
8 37.6700000 -0.156794E+00
|
|
9 15.9100000 -0.168376E+00
|
|
10 5.8500000 0.126879E+00
|
|
11 2.5420000 0.561494E+00
|
|
12 1.0570000 0.436613E+00
|
|
13 0.1455000 -0.114563E-01
|
|
S 13
|
|
1 205500.0000000 0.407315E-05
|
|
2 30780.0000000 0.316566E-04
|
|
3 7006.0000000 0.166116E-03
|
|
4 1985.0000000 0.694992E-03
|
|
5 649.1000000 0.245511E-02
|
|
6 235.0000000 0.744598E-02
|
|
7 91.6200000 0.188253E-01
|
|
8 37.6700000 0.372772E-01
|
|
9 15.9100000 0.419496E-01
|
|
10 5.8500000 -0.354375E-01
|
|
11 2.5420000 -0.175132E+00
|
|
12 1.0570000 -0.276203E+00
|
|
13 0.1455000 0.652809E+00
|
|
S 1
|
|
1 0.2931000 1.0000000
|
|
S 1
|
|
1 0.0565000 1.0000000
|
|
S 1
|
|
1 0.0221000 1.0000000
|
|
P 7
|
|
1 444.4000000 0.162786E-02
|
|
2 105.1000000 0.130687E-01
|
|
3 33.4700000 0.612341E-01
|
|
4 12.3300000 0.187870E+00
|
|
5 4.8690000 0.360452E+00
|
|
6 1.9610000 0.408454E+00
|
|
7 0.1888000 0.976514E-02
|
|
P 7
|
|
1 444.4000000 -0.286341E-03
|
|
2 105.1000000 -0.242308E-02
|
|
3 33.4700000 -0.108658E-01
|
|
4 12.3300000 -0.364307E-01
|
|
5 4.8690000 -0.641074E-01
|
|
6 1.9610000 -0.972239E-01
|
|
7 0.1888000 0.503448E+00
|
|
P 1
|
|
1 0.7834000 1.0000000
|
|
P 1
|
|
1 0.0555700 1.0000000
|
|
P 1
|
|
1 0.0146000 1.0000000
|
|
D 1
|
|
1 1.5700000 1.0000000
|
|
D 1
|
|
1 0.3330000 1.0000000
|
|
D 1
|
|
1 0.1110000 1.0000000
|
|
D 1
|
|
1 0.0357000 1.0000000
|
|
F 1
|
|
1 0.2440000 1.0000000
|
|
|
|
SILICON
|
|
S 13
|
|
1 254900.0000000 0.625101E-04
|
|
2 38190.0000000 0.485553E-03
|
|
3 8690.0000000 0.254516E-02
|
|
4 2462.0000000 0.105866E-01
|
|
5 804.8000000 0.368787E-01
|
|
6 291.3000000 0.107479E+00
|
|
7 113.6000000 0.247936E+00
|
|
8 46.7500000 0.390927E+00
|
|
9 19.8200000 0.302026E+00
|
|
10 7.7080000 0.559236E-01
|
|
11 3.3400000 -0.402406E-02
|
|
12 1.4020000 0.258030E-02
|
|
13 0.2070000 0.607930E-03
|
|
S 13
|
|
1 254900.0000000 -0.166370E-04
|
|
2 38190.0000000 -0.129310E-03
|
|
3 8690.0000000 -0.678828E-03
|
|
4 2462.0000000 -0.284117E-02
|
|
5 804.8000000 -0.100551E-01
|
|
6 291.3000000 -0.305774E-01
|
|
7 113.6000000 -0.777256E-01
|
|
8 46.7500000 -0.154236E+00
|
|
9 19.8200000 -0.180368E+00
|
|
10 7.7080000 0.798218E-01
|
|
11 3.3400000 0.547441E+00
|
|
12 1.4020000 0.480119E+00
|
|
13 0.2070000 -0.106996E-01
|
|
S 13
|
|
1 254900.0000000 0.426257E-05
|
|
2 38190.0000000 0.331062E-04
|
|
3 8690.0000000 0.174015E-03
|
|
4 2462.0000000 0.727574E-03
|
|
5 804.8000000 0.258333E-02
|
|
6 291.3000000 0.786354E-02
|
|
7 113.6000000 0.202155E-01
|
|
8 46.7500000 0.407320E-01
|
|
9 19.8200000 0.499358E-01
|
|
10 7.7080000 -0.249396E-01
|
|
11 3.3400000 -0.190350E+00
|
|
12 1.4020000 -0.318350E+00
|
|
13 0.2070000 0.681180E+00
|
|
S 1
|
|
1 0.4387000 1.0000000
|
|
S 1
|
|
1 0.0794400 1.0000000
|
|
S 1
|
|
1 0.0330000 1.0000000
|
|
P 7
|
|
1 481.5000000 0.192045E-02
|
|
2 113.9000000 0.153552E-01
|
|
3 36.2300000 0.713991E-01
|
|
4 13.3400000 0.213052E+00
|
|
5 5.2520000 0.390354E+00
|
|
6 2.1200000 0.393721E+00
|
|
7 0.2528000 0.395630E-02
|
|
P 7
|
|
1 481.5000000 -0.405220E-03
|
|
2 113.9000000 -0.335896E-02
|
|
3 36.2300000 -0.152860E-01
|
|
4 13.3400000 -0.489218E-01
|
|
5 5.2520000 -0.855008E-01
|
|
6 2.1200000 -0.112137E+00
|
|
7 0.2528000 0.551919E+00
|
|
P 1
|
|
1 0.8561000 1.0000000
|
|
P 1
|
|
1 0.0788900 1.0000000
|
|
P 1
|
|
1 0.0237000 1.0000000
|
|
D 1
|
|
1 2.3030000 1.0000000
|
|
D 1
|
|
1 0.4760000 1.0000000
|
|
D 1
|
|
1 0.1600000 1.0000000
|
|
D 1
|
|
1 0.0551000 1.0000000
|
|
F 1
|
|
1 0.3360000 1.0000000
|
|
|
|
PHOSPHORUS
|
|
S 13
|
|
1 312400.0000000 0.576960E-04
|
|
2 46800.0000000 0.448296E-03
|
|
3 10650.0000000 0.234939E-02
|
|
4 3018.0000000 0.978265E-02
|
|
5 986.8000000 0.341467E-01
|
|
6 357.4000000 0.100204E+00
|
|
7 139.6000000 0.234372E+00
|
|
8 57.6300000 0.382434E+00
|
|
9 24.6000000 0.318088E+00
|
|
10 10.1200000 0.707788E-01
|
|
11 4.2830000 -0.181799E-02
|
|
12 1.8050000 0.216180E-02
|
|
13 0.2782000 0.432297E-03
|
|
S 13
|
|
1 312400.0000000 -0.156709E-04
|
|
2 46800.0000000 -0.121724E-03
|
|
3 10650.0000000 -0.639672E-03
|
|
4 3018.0000000 -0.267426E-02
|
|
5 986.8000000 -0.949831E-02
|
|
6 357.4000000 -0.289349E-01
|
|
7 139.6000000 -0.745121E-01
|
|
8 57.6300000 -0.149938E+00
|
|
9 24.6000000 -0.189467E+00
|
|
10 10.1200000 0.363270E-01
|
|
11 4.2830000 0.528816E+00
|
|
12 1.8050000 0.519115E+00
|
|
13 0.2782000 -0.925695E-02
|
|
S 13
|
|
1 312400.0000000 0.430631E-05
|
|
2 46800.0000000 0.334194E-04
|
|
3 10650.0000000 0.175885E-03
|
|
4 3018.0000000 0.734340E-03
|
|
5 986.8000000 0.261775E-02
|
|
6 357.4000000 0.797852E-02
|
|
7 139.6000000 0.207940E-01
|
|
8 57.6300000 0.424446E-01
|
|
9 24.6000000 0.563436E-01
|
|
10 10.1200000 -0.127358E-01
|
|
11 4.2830000 -0.196495E+00
|
|
12 1.8050000 -0.353555E+00
|
|
13 0.2782000 0.700912E+00
|
|
S 1
|
|
1 0.6158000 1.0000000
|
|
S 1
|
|
1 0.1055000 1.0000000
|
|
S 1
|
|
1 0.0409000 1.0000000
|
|
P 7
|
|
1 504.9000000 0.233728E-02
|
|
2 119.4000000 0.185410E-01
|
|
3 37.9600000 0.849693E-01
|
|
4 13.9500000 0.244615E+00
|
|
5 5.4570000 0.422766E+00
|
|
6 2.1770000 0.368439E+00
|
|
7 0.2877000 -0.379005E-02
|
|
P 7
|
|
1 504.9000000 -0.555236E-03
|
|
2 119.4000000 -0.445913E-02
|
|
3 37.9600000 -0.206350E-01
|
|
4 13.9500000 -0.617694E-01
|
|
5 5.4570000 -0.108924E+00
|
|
6 2.1770000 -0.105599E+00
|
|
7 0.2877000 0.576981E+00
|
|
P 1
|
|
1 0.8010000 1.0000000
|
|
P 1
|
|
1 0.0971400 1.0000000
|
|
P 1
|
|
1 0.0307000 1.0000000
|
|
D 1
|
|
1 3.1200000 1.0000000
|
|
D 1
|
|
1 0.6480000 1.0000000
|
|
D 1
|
|
1 0.2180000 1.0000000
|
|
D 1
|
|
1 0.0775000 1.0000000
|
|
F 1
|
|
1 0.4520000 1.0000000
|
|
|
|
SULFUR
|
|
S 13
|
|
1 374100.0000000 0.542140E-04
|
|
2 56050.0000000 0.420855E-03
|
|
3 12760.0000000 0.220698E-02
|
|
4 3615.0000000 0.919258E-02
|
|
5 1183.0000000 0.321123E-01
|
|
6 428.8000000 0.946683E-01
|
|
7 167.8000000 0.223630E+00
|
|
8 69.4700000 0.374393E+00
|
|
9 29.8400000 0.329108E+00
|
|
10 12.7200000 0.847038E-01
|
|
11 5.2440000 0.440851E-03
|
|
12 2.2190000 0.164827E-02
|
|
13 0.3490000 0.301306E-03
|
|
S 13
|
|
1 374100.0000000 -0.149837E-04
|
|
2 56050.0000000 -0.116198E-03
|
|
3 12760.0000000 -0.611583E-03
|
|
4 3615.0000000 -0.255370E-02
|
|
5 1183.0000000 -0.908708E-02
|
|
6 428.8000000 -0.277045E-01
|
|
7 167.8000000 -0.720020E-01
|
|
8 69.4700000 -0.146439E+00
|
|
9 29.8400000 -0.195150E+00
|
|
10 12.7200000 0.819193E-02
|
|
11 5.2440000 0.516601E+00
|
|
12 2.2190000 0.542178E+00
|
|
13 0.3490000 -0.918072E-02
|
|
S 13
|
|
1 374100.0000000 0.435066E-05
|
|
2 56050.0000000 0.337140E-04
|
|
3 12760.0000000 0.177674E-03
|
|
4 3615.0000000 0.741116E-03
|
|
5 1183.0000000 0.264591E-02
|
|
6 428.8000000 0.807487E-02
|
|
7 167.8000000 0.212276E-01
|
|
8 69.4700000 0.438323E-01
|
|
9 29.8400000 0.612716E-01
|
|
10 12.7200000 -0.361510E-02
|
|
11 5.2440000 -0.204510E+00
|
|
12 2.2190000 -0.381871E+00
|
|
13 0.3490000 0.714147E+00
|
|
S 1
|
|
1 0.7767000 1.0000000
|
|
S 1
|
|
1 0.1322000 1.0000000
|
|
S 1
|
|
1 0.0497000 1.0000000
|
|
P 7
|
|
1 574.4000000 0.242264E-02
|
|
2 135.8000000 0.192796E-01
|
|
3 43.1900000 0.885401E-01
|
|
4 15.8700000 0.254654E+00
|
|
5 6.2080000 0.433984E+00
|
|
6 2.4830000 0.354953E+00
|
|
7 0.3229000 -0.502977E-02
|
|
P 7
|
|
1 574.4000000 -0.620102E-03
|
|
2 135.8000000 -0.493882E-02
|
|
3 43.1900000 -0.232647E-01
|
|
4 15.8700000 -0.685195E-01
|
|
5 6.2080000 -0.123896E+00
|
|
6 2.4830000 -0.969499E-01
|
|
7 0.3229000 0.569394E+00
|
|
P 1
|
|
1 0.8688000 1.0000000
|
|
P 1
|
|
1 0.1098000 1.0000000
|
|
P 1
|
|
1 0.0351000 1.0000000
|
|
D 1
|
|
1 3.7560000 1.0000000
|
|
D 1
|
|
1 0.8120000 1.0000000
|
|
D 1
|
|
1 0.2730000 1.0000000
|
|
D 1
|
|
1 0.1010000 1.0000000
|
|
F 1
|
|
1 0.5570000 1.0000000
|
|
|
|
CHLORINE
|
|
S 13
|
|
1 456100.0000000 0.492970E-04
|
|
2 68330.0000000 0.383029E-03
|
|
3 15550.0000000 0.200854E-02
|
|
4 4405.0000000 0.838558E-02
|
|
5 1439.0000000 0.294703E-01
|
|
6 520.4000000 0.878325E-01
|
|
7 203.1000000 0.211473E+00
|
|
8 83.9600000 0.365364E+00
|
|
9 36.2000000 0.340884E+00
|
|
10 15.8300000 0.102133E+00
|
|
11 6.3340000 0.311675E-02
|
|
12 2.6940000 0.105751E-02
|
|
13 0.4313000 0.156136E-03
|
|
S 13
|
|
1 456100.0000000 -0.138304E-04
|
|
2 68330.0000000 -0.107279E-03
|
|
3 15550.0000000 -0.565083E-03
|
|
4 4405.0000000 -0.236135E-02
|
|
5 1439.0000000 -0.845886E-02
|
|
6 520.4000000 -0.259638E-01
|
|
7 203.1000000 -0.686362E-01
|
|
8 83.9600000 -0.141874E+00
|
|
9 36.2000000 -0.199319E+00
|
|
10 15.8300000 -0.195662E-01
|
|
11 6.3340000 0.499741E+00
|
|
12 2.6940000 0.563736E+00
|
|
13 0.4313000 -0.835091E-02
|
|
S 13
|
|
1 456100.0000000 0.418546E-05
|
|
2 68330.0000000 0.324395E-04
|
|
3 15550.0000000 0.171105E-03
|
|
4 4405.0000000 0.714176E-03
|
|
5 1439.0000000 0.256705E-02
|
|
6 520.4000000 0.788552E-02
|
|
7 203.1000000 0.210867E-01
|
|
8 83.9600000 0.442264E-01
|
|
9 36.2000000 0.651670E-01
|
|
10 15.8300000 0.603012E-02
|
|
11 6.3340000 -0.206495E+00
|
|
12 2.6940000 -0.405871E+00
|
|
13 0.4313000 0.725661E+00
|
|
S 1
|
|
1 0.9768000 1.0000000
|
|
S 1
|
|
1 0.1625000 1.0000000
|
|
S 1
|
|
1 0.0591000 1.0000000
|
|
P 7
|
|
1 663.3000000 0.240448E-02
|
|
2 156.8000000 0.192148E-01
|
|
3 49.9800000 0.885097E-01
|
|
4 18.4200000 0.256020E+00
|
|
5 7.2400000 0.436927E+00
|
|
6 2.9220000 0.350334E+00
|
|
7 0.3818000 -0.458423E-02
|
|
P 7
|
|
1 663.3000000 -0.652145E-03
|
|
2 156.8000000 -0.519445E-02
|
|
3 49.9800000 -0.246938E-01
|
|
4 18.4200000 -0.728167E-01
|
|
5 7.2400000 -0.134030E+00
|
|
6 2.9220000 -0.947742E-01
|
|
7 0.3818000 0.564667E+00
|
|
P 1
|
|
1 1.0220000 1.0000000
|
|
P 1
|
|
1 0.1301000 1.0000000
|
|
P 1
|
|
1 0.0419000 1.0000000
|
|
D 1
|
|
1 4.6100000 1.0000000
|
|
D 1
|
|
1 1.0110000 1.0000000
|
|
D 1
|
|
1 0.3390000 1.0000000
|
|
D 1
|
|
1 0.1300000 1.0000000
|
|
F 1
|
|
1 0.7060000 1.0000000
|
|
|
|
ARGON
|
|
S 13
|
|
1 545000.0000000 0.455828E-04
|
|
2 81640.0000000 0.354108E-03
|
|
3 18580.0000000 0.185797E-02
|
|
4 5261.0000000 0.776851E-02
|
|
5 1717.0000000 0.274232E-01
|
|
6 619.9000000 0.823836E-01
|
|
7 241.6000000 0.201230E+00
|
|
8 99.7900000 0.356781E+00
|
|
9 43.1500000 0.349563E+00
|
|
10 19.1400000 0.118266E+00
|
|
11 7.4880000 0.560190E-02
|
|
12 3.2050000 0.483473E-03
|
|
13 0.5204000 0.292025E-04
|
|
S 13
|
|
1 545000.0000000 -0.129551E-04
|
|
2 81640.0000000 -0.100428E-03
|
|
3 18580.0000000 -0.529583E-03
|
|
4 5261.0000000 -0.221396E-02
|
|
5 1717.0000000 -0.796845E-02
|
|
6 619.9000000 -0.245803E-01
|
|
7 241.6000000 -0.657798E-01
|
|
8 99.7900000 -0.137942E+00
|
|
9 43.1500000 -0.201630E+00
|
|
10 19.1400000 -0.412834E-01
|
|
11 7.4880000 0.484680E+00
|
|
12 3.2050000 0.579224E+00
|
|
13 0.5204000 -0.727553E-02
|
|
S 13
|
|
1 545000.0000000 0.404990E-05
|
|
2 81640.0000000 0.313691E-04
|
|
3 18580.0000000 0.165646E-03
|
|
4 5261.0000000 0.691662E-03
|
|
5 1717.0000000 0.249790E-02
|
|
6 619.9000000 0.771074E-02
|
|
7 241.6000000 0.208714E-01
|
|
8 99.7900000 0.443965E-01
|
|
9 43.1500000 0.680224E-01
|
|
10 19.1400000 0.141350E-01
|
|
11 7.4880000 -0.207489E+00
|
|
12 3.2050000 -0.425045E+00
|
|
13 0.5204000 0.733627E+00
|
|
S 1
|
|
1 1.1960000 1.0000000
|
|
S 1
|
|
1 0.1954000 1.0000000
|
|
S 1
|
|
1 0.0685000 1.0000000
|
|
P 7
|
|
1 761.8000000 0.236976E-02
|
|
2 180.2000000 0.190199E-01
|
|
3 57.5000000 0.880807E-01
|
|
4 21.2400000 0.256377E+00
|
|
5 8.3880000 0.438711E+00
|
|
6 3.4160000 0.347569E+00
|
|
7 0.4523000 -0.523882E-02
|
|
P 7
|
|
1 761.8000000 -0.667211E-03
|
|
2 180.2000000 -0.532717E-02
|
|
3 57.5000000 -0.255494E-01
|
|
4 21.2400000 -0.757197E-01
|
|
5 8.3880000 -0.141133E+00
|
|
6 3.4160000 -0.932768E-01
|
|
7 0.4523000 0.562450E+00
|
|
P 1
|
|
1 1.2060000 1.0000000
|
|
P 1
|
|
1 0.1545000 1.0000000
|
|
P 1
|
|
1 0.0487000 1.0000000
|
|
D 1
|
|
1 5.5510000 1.0000000
|
|
D 1
|
|
1 1.2350000 1.0000000
|
|
D 1
|
|
1 0.4120000 1.0000000
|
|
D 1
|
|
1 0.1550000 1.0000000
|
|
F 1
|
|
1 0.8900000 1.0000000
|
|
$END |