mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
1251 lines
47 KiB
Plaintext
1251 lines
47 KiB
Plaintext
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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 1.9740000 1.0000000
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S 1
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1 0.6830000 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
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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
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1 7.3200000 1.0000000
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P 1
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1 1.8750000 1.0000000
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D 1
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1 0.1874000 1.0000000
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D 1
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1 0.0801000 1.0000000
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D 1
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1 4.9120000 1.0000000
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F 1
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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 4.6040000 1.0000000
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S 1
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1 1.6170000 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 14.4970000 1.0000000
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P 1
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1 3.7870000 1.0000000
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D 1
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1 0.3480000 1.0000000
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D 1
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1 0.1803000 1.0000000
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D 1
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1 9.1830000 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 2.9400000 1.0000000
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S 1
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1 8.3110000 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
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1 0.0769800 1.0000000
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P 1
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|
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1 6.0160000 1.0000000
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P 1
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1 22.8910000 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 13.0150000 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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|
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4 79.2700000 0.0818530
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|
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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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|
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3 280.8000000 -0.0045400
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|
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4 79.2700000 -0.0181330
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|
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5 25.5900000 -0.0557600
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|
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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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|
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1 0.9059000 1.0000000
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S 1
|
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|
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1 0.1285000 1.0000000
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S 1
|
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|
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1 4.2920000 1.0000000
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S 1
|
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|
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1 11.8760000 1.0000000
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P 3
|
||
|
|
1 18.7100000 0.0140310
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|
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2 4.1330000 0.0868660
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3 1.2000000 0.2902160
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P 1
|
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|
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1 0.3827000 1.0000000
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|
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P 1
|
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|
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1 0.1209000 1.0000000
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P 1
|
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|
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1 8.7780000 1.0000000
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P 1
|
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|
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1 33.1900000 1.0000000
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D 1
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1 1.0970000 1.0000000
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D 1
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|
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1 0.3180000 1.0000000
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D 1
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1 14.8390000 1.0000000
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F 1
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1 0.7610000 1.0000000
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NITROGEN
|
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S 8
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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
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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
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|
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5 35.5700000 -0.0573390
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|
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6 12.5400000 -0.1320760
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|
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7 4.6440000 -0.1725100
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|
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8 0.5118000 0.5999440
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S 1
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1 1.2930000 1.0000000
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S 1
|
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|
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1 0.1787000 1.0000000
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S 1
|
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|
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1 5.9520000 1.0000000
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|
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S 1
|
||
|
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1 16.2010000 1.0000000
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P 3
|
||
|
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1 26.6300000 0.0146700
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||
|
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2 5.9480000 0.0917640
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||
|
|
3 1.7420000 0.2986830
|
||
|
|
P 1
|
||
|
|
1 0.5550000 1.0000000
|
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|
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P 1
|
||
|
|
1 0.1725000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 11.8710000 1.0000000
|
||
|
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P 1
|
||
|
|
1 44.8490000 1.0000000
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||
|
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D 1
|
||
|
|
1 1.6540000 1.0000000
|
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|
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D 1
|
||
|
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1 0.4690000 1.0000000
|
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|
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D 1
|
||
|
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1 14.2000000 1.0000000
|
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|
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F 1
|
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|
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1 1.0930000 1.0000000
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OXYGEN
|
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S 8
|
||
|
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1 15330.0000000 0.0005080
|
||
|
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2 2299.0000000 0.0039290
|
||
|
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3 522.4000000 0.0202430
|
||
|
|
4 147.3000000 0.0791810
|
||
|
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5 47.5500000 0.2306870
|
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|
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6 16.7600000 0.4331180
|
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|
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7 6.2070000 0.3502600
|
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|
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8 0.6882000 -0.0081540
|
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S 8
|
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|
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1 15330.0000000 -0.0001150
|
||
|
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2 2299.0000000 -0.0008950
|
||
|
|
3 522.4000000 -0.0046360
|
||
|
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4 147.3000000 -0.0187240
|
||
|
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5 47.5500000 -0.0584630
|
||
|
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6 16.7600000 -0.1364630
|
||
|
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7 6.2070000 -0.1757400
|
||
|
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8 0.6882000 0.6034180
|
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|
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S 1
|
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|
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1 1.7520000 1.0000000
|
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S 1
|
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|
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1 0.2384000 1.0000000
|
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|
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S 1
|
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|
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1 7.8450000 1.0000000
|
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|
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S 1
|
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|
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1 21.0320000 1.0000000
|
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P 3
|
||
|
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1 34.4600000 0.0159280
|
||
|
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2 7.7490000 0.0997400
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||
|
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3 2.2800000 0.3104920
|
||
|
|
P 1
|
||
|
|
1 0.7156000 1.0000000
|
||
|
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P 1
|
||
|
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1 0.2140000 1.0000000
|
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|
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P 1
|
||
|
|
1 15.1590000 1.0000000
|
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|
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P 1
|
||
|
|
1 57.4370000 1.0000000
|
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|
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D 1
|
||
|
|
1 2.3140000 1.0000000
|
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|
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D 1
|
||
|
|
1 0.6450000 1.0000000
|
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|
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D 1
|
||
|
|
1 15.8580000 1.0000000
|
||
|
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F 1
|
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|
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1 1.4280000 1.0000000
|
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FLUORINE
|
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S 8
|
||
|
|
1 19500.0000000 0.0005070
|
||
|
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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
|
||
|
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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
|
||
|
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S 1
|
||
|
|
1 0.3041000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 9.8120000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 25.9430000 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 18.7560000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 71.3480000 1.0000000
|
||
|
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D 1
|
||
|
|
1 3.1070000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.8550000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 19.1080000 1.0000000
|
||
|
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F 1
|
||
|
|
1 1.9170000 1.0000000
|
||
|
|
|
||
|
|
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
|
||
|
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S 1
|
||
|
|
1 0.3782000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 12.0830000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 31.9470000 1.0000000
|
||
|
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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 22.8270000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 87.0170000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 4.0140000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.0960000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 23.1680000 1.0000000
|
||
|
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F 1
|
||
|
|
1 2.5440000 1.0000000
|
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|
|
SODIUM
|
||
|
|
S 14
|
||
|
|
1 423000.0000000 0.180618D-04
|
||
|
|
2 63340.0000000 0.140430D-03
|
||
|
|
3 14410.0000000 0.738438D-03
|
||
|
|
4 4077.0000000 0.311182D-02
|
||
|
|
5 1328.0000000 0.112081D-01
|
||
|
|
6 478.6000000 0.352828D-01
|
||
|
|
7 186.2000000 0.959897D-01
|
||
|
|
8 76.9200000 0.213735D+00
|
||
|
|
9 33.3200000 0.348688D+00
|
||
|
|
10 15.0000000 0.324566D+00
|
||
|
|
11 6.8690000 0.112633D+00
|
||
|
|
12 2.6830000 0.706797D-02
|
||
|
|
13 1.1090000 0.598010D-03
|
||
|
|
14 0.0601500 -0.530870D-05
|
||
|
|
S 14
|
||
|
|
1 423000.0000000 -0.440653D-05
|
||
|
|
2 63340.0000000 -0.343443D-04
|
||
|
|
3 14410.0000000 -0.180114D-03
|
||
|
|
4 4077.0000000 -0.763900D-03
|
||
|
|
5 1328.0000000 -0.275248D-02
|
||
|
|
6 478.6000000 -0.886016D-02
|
||
|
|
7 186.2000000 -0.247939D-01
|
||
|
|
8 76.9200000 -0.605995D-01
|
||
|
|
9 33.3200000 -0.116446D+00
|
||
|
|
10 15.0000000 -0.162437D+00
|
||
|
|
11 6.8690000 -0.438891D-01
|
||
|
|
12 2.6830000 0.337917D+00
|
||
|
|
13 1.1090000 0.561347D+00
|
||
|
|
14 0.0601500 0.406754D-02
|
||
|
|
S 14
|
||
|
|
1 423000.0000000 0.663019D-06
|
||
|
|
2 63340.0000000 0.515769D-05
|
||
|
|
3 14410.0000000 0.271250D-04
|
||
|
|
4 4077.0000000 0.114635D-03
|
||
|
|
5 1328.0000000 0.415118D-03
|
||
|
|
6 478.6000000 0.132978D-02
|
||
|
|
7 186.2000000 0.375595D-02
|
||
|
|
8 76.9200000 0.914025D-02
|
||
|
|
9 33.3200000 0.179859D-01
|
||
|
|
10 15.0000000 0.251477D-01
|
||
|
|
11 6.8690000 0.763522D-02
|
||
|
|
12 2.6830000 -0.614589D-01
|
||
|
|
13 1.1090000 -0.115721D+00
|
||
|
|
14 0.0601500 0.626406D+00
|
||
|
|
S 1
|
||
|
|
1 0.4540000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0238200 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.1890000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.6260000 1.0000000
|
||
|
|
P 8
|
||
|
|
1 243.3000000 0.224392D-02
|
||
|
|
2 57.3900000 0.173997D-01
|
||
|
|
3 18.1000000 0.774125D-01
|
||
|
|
4 6.5750000 0.219102D+00
|
||
|
|
5 2.5210000 0.378522D+00
|
||
|
|
6 0.9607000 0.394902D+00
|
||
|
|
7 0.3512000 0.160424D+00
|
||
|
|
8 0.0982700 0.233311D-02
|
||
|
|
P 8
|
||
|
|
1 243.3000000 -0.222401D-03
|
||
|
|
2 57.3900000 -0.174277D-02
|
||
|
|
3 18.1000000 -0.775456D-02
|
||
|
|
4 6.5750000 -0.225187D-01
|
||
|
|
5 2.5210000 -0.384330D-01
|
||
|
|
6 0.9607000 -0.450177D-01
|
||
|
|
7 0.3512000 -0.192132D-01
|
||
|
|
8 0.0982700 0.182697D+00
|
||
|
|
P 1
|
||
|
|
1 0.0373400 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0150000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.5690000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.5120000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1367000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0636000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 5.4040000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.5300000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1397000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 3.4650000 1.0000000
|
||
|
|
|
||
|
|
MAGNESIUM
|
||
|
|
S 13
|
||
|
|
1 164900.0000000 0.729929D-04
|
||
|
|
2 24710.0000000 0.566652D-03
|
||
|
|
3 5628.0000000 0.296269D-02
|
||
|
|
4 1596.0000000 0.122962D-01
|
||
|
|
5 521.0000000 0.427324D-01
|
||
|
|
6 188.0000000 0.123013D+00
|
||
|
|
7 73.0100000 0.274832D+00
|
||
|
|
8 29.9000000 0.401818D+00
|
||
|
|
9 12.5400000 0.264697D+00
|
||
|
|
10 4.3060000 0.332612D-01
|
||
|
|
11 1.8260000 -0.441335D-02
|
||
|
|
12 0.7417000 0.206024D-02
|
||
|
|
13 0.0761200 0.708195D-03
|
||
|
|
S 13
|
||
|
|
1 164900.0000000 -0.184248D-04
|
||
|
|
2 24710.0000000 -0.143500D-03
|
||
|
|
3 5628.0000000 -0.748710D-03
|
||
|
|
4 1596.0000000 -0.314407D-02
|
||
|
|
5 521.0000000 -0.110481D-01
|
||
|
|
6 188.0000000 -0.336058D-01
|
||
|
|
7 73.0100000 -0.825946D-01
|
||
|
|
8 29.9000000 -0.159314D+00
|
||
|
|
9 12.5400000 -0.152888D+00
|
||
|
|
10 4.3060000 0.190849D+00
|
||
|
|
11 1.8260000 0.579964D+00
|
||
|
|
12 0.7417000 0.372029D+00
|
||
|
|
13 0.0761200 -0.119344D-01
|
||
|
|
S 13
|
||
|
|
1 164900.0000000 0.355176D-05
|
||
|
|
2 24710.0000000 0.276420D-04
|
||
|
|
3 5628.0000000 0.144404D-03
|
||
|
|
4 1596.0000000 0.605744D-03
|
||
|
|
5 521.0000000 0.213527D-02
|
||
|
|
6 188.0000000 0.649934D-02
|
||
|
|
7 73.0100000 0.161446D-01
|
||
|
|
8 29.9000000 0.315766D-01
|
||
|
|
9 12.5400000 0.316374D-01
|
||
|
|
10 4.3060000 -0.439140D-01
|
||
|
|
11 1.8260000 -0.151093D+00
|
||
|
|
12 0.7417000 -0.217668D+00
|
||
|
|
13 0.0761200 0.547245D+00
|
||
|
|
S 1
|
||
|
|
1 0.1457000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0331000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 17.5160000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.8700000 1.0000000
|
||
|
|
P 8
|
||
|
|
1 316.9000000 0.207532D-02
|
||
|
|
2 74.8600000 0.162869D-01
|
||
|
|
3 23.7200000 0.738697D-01
|
||
|
|
4 8.6690000 0.214297D+00
|
||
|
|
5 3.3630000 0.382154D+00
|
||
|
|
6 1.3100000 0.398178D+00
|
||
|
|
7 0.4911000 0.152878D+00
|
||
|
|
8 0.2364000 -0.437540D-02
|
||
|
|
P 8
|
||
|
|
1 316.9000000 -0.329727D-03
|
||
|
|
2 74.8600000 -0.258754D-02
|
||
|
|
3 23.7200000 -0.119120D-01
|
||
|
|
4 8.6690000 -0.350227D-01
|
||
|
|
5 3.3630000 -0.639968D-01
|
||
|
|
6 1.3100000 -0.704436D-01
|
||
|
|
7 0.4911000 -0.375836D-01
|
||
|
|
8 0.2364000 0.177043D+00
|
||
|
|
P 1
|
||
|
|
1 0.0873300 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0323700 1.0000000
|
||
|
|
P 1
|
||
|
|
1 20.2970000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 5.1050000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1260000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2940000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 7.0290000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.1210000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2520000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 4.5300000 1.0000000
|
||
|
|
|
||
|
|
ALUMINUM
|
||
|
|
S 13
|
||
|
|
1 205500.0000000 0.678836D-04
|
||
|
|
2 30780.0000000 0.527149D-03
|
||
|
|
3 7006.0000000 0.276203D-02
|
||
|
|
4 1985.0000000 0.114728D-01
|
||
|
|
5 649.1000000 0.398188D-01
|
||
|
|
6 235.0000000 0.115040D+00
|
||
|
|
7 91.6200000 0.260887D+00
|
||
|
|
8 37.6700000 0.396386D+00
|
||
|
|
9 15.9100000 0.284597D+00
|
||
|
|
10 5.8500000 0.444583D-01
|
||
|
|
11 2.5420000 -0.489838D-02
|
||
|
|
12 1.0570000 0.261253D-02
|
||
|
|
13 0.1455000 0.722068D-03
|
||
|
|
S 13
|
||
|
|
1 205500.0000000 -0.176377D-04
|
||
|
|
2 30780.0000000 -0.137195D-03
|
||
|
|
3 7006.0000000 -0.718910D-03
|
||
|
|
4 1985.0000000 -0.301146D-02
|
||
|
|
5 649.1000000 -0.106014D-01
|
||
|
|
6 235.0000000 -0.321345D-01
|
||
|
|
7 91.6200000 -0.803156D-01
|
||
|
|
8 37.6700000 -0.156794D+00
|
||
|
|
9 15.9100000 -0.168376D+00
|
||
|
|
10 5.8500000 0.126879D+00
|
||
|
|
11 2.5420000 0.561494D+00
|
||
|
|
12 1.0570000 0.436613D+00
|
||
|
|
13 0.1455000 -0.114563D-01
|
||
|
|
S 13
|
||
|
|
1 205500.0000000 0.407315D-05
|
||
|
|
2 30780.0000000 0.316566D-04
|
||
|
|
3 7006.0000000 0.166116D-03
|
||
|
|
4 1985.0000000 0.694992D-03
|
||
|
|
5 649.1000000 0.245511D-02
|
||
|
|
6 235.0000000 0.744598D-02
|
||
|
|
7 91.6200000 0.188253D-01
|
||
|
|
8 37.6700000 0.372772D-01
|
||
|
|
9 15.9100000 0.419496D-01
|
||
|
|
10 5.8500000 -0.354375D-01
|
||
|
|
11 2.5420000 -0.175132D+00
|
||
|
|
12 1.0570000 -0.276203D+00
|
||
|
|
13 0.1455000 0.652809D+00
|
||
|
|
S 1
|
||
|
|
1 0.2931000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0565000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 7.4880000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.2720000 1.0000000
|
||
|
|
P 7
|
||
|
|
1 444.4000000 0.162786D-02
|
||
|
|
2 105.1000000 0.130687D-01
|
||
|
|
3 33.4700000 0.612341D-01
|
||
|
|
4 12.3300000 0.187870D+00
|
||
|
|
5 4.8690000 0.360452D+00
|
||
|
|
6 1.9610000 0.408454D+00
|
||
|
|
7 0.1888000 0.976514D-02
|
||
|
|
P 7
|
||
|
|
1 444.4000000 -0.286341D-03
|
||
|
|
2 105.1000000 -0.242308D-02
|
||
|
|
3 33.4700000 -0.108658D-01
|
||
|
|
4 12.3300000 -0.364307D-01
|
||
|
|
5 4.8690000 -0.641074D-01
|
||
|
|
6 1.9610000 -0.972239D-01
|
||
|
|
7 0.1888000 0.503448D+00
|
||
|
|
P 1
|
||
|
|
1 0.7834000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0555700 1.0000000
|
||
|
|
P 1
|
||
|
|
1 2.2020000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 5.5480000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1090000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3330000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.6340000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 8.6460000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2440000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 5.6860000 1.0000000
|
||
|
|
|
||
|
|
SILICON
|
||
|
|
S 13
|
||
|
|
1 254900.0000000 0.625101D-04
|
||
|
|
2 38190.0000000 0.485553D-03
|
||
|
|
3 8690.0000000 0.254516D-02
|
||
|
|
4 2462.0000000 0.105866D-01
|
||
|
|
5 804.8000000 0.368787D-01
|
||
|
|
6 291.3000000 0.107479D+00
|
||
|
|
7 113.6000000 0.247936D+00
|
||
|
|
8 46.7500000 0.390927D+00
|
||
|
|
9 19.8200000 0.302026D+00
|
||
|
|
10 7.7080000 0.559236D-01
|
||
|
|
11 3.3400000 -0.402406D-02
|
||
|
|
12 1.4020000 0.258030D-02
|
||
|
|
13 0.2070000 0.607930D-03
|
||
|
|
S 13
|
||
|
|
1 254900.0000000 -0.166370D-04
|
||
|
|
2 38190.0000000 -0.129310D-03
|
||
|
|
3 8690.0000000 -0.678828D-03
|
||
|
|
4 2462.0000000 -0.284117D-02
|
||
|
|
5 804.8000000 -0.100551D-01
|
||
|
|
6 291.3000000 -0.305774D-01
|
||
|
|
7 113.6000000 -0.777256D-01
|
||
|
|
8 46.7500000 -0.154236D+00
|
||
|
|
9 19.8200000 -0.180368D+00
|
||
|
|
10 7.7080000 0.798218D-01
|
||
|
|
11 3.3400000 0.547441D+00
|
||
|
|
12 1.4020000 0.480119D+00
|
||
|
|
13 0.2070000 -0.106996D-01
|
||
|
|
S 13
|
||
|
|
1 254900.0000000 0.426257D-05
|
||
|
|
2 38190.0000000 0.331062D-04
|
||
|
|
3 8690.0000000 0.174015D-03
|
||
|
|
4 2462.0000000 0.727574D-03
|
||
|
|
5 804.8000000 0.258333D-02
|
||
|
|
6 291.3000000 0.786354D-02
|
||
|
|
7 113.6000000 0.202155D-01
|
||
|
|
8 46.7500000 0.407320D-01
|
||
|
|
9 19.8200000 0.499358D-01
|
||
|
|
10 7.7080000 -0.249396D-01
|
||
|
|
11 3.3400000 -0.190350D+00
|
||
|
|
12 1.4020000 -0.318350D+00
|
||
|
|
13 0.2070000 0.681180D+00
|
||
|
|
S 1
|
||
|
|
1 0.4387000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0794400 1.0000000
|
||
|
|
S 1
|
||
|
|
1 9.1640000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.6210000 1.0000000
|
||
|
|
P 7
|
||
|
|
1 481.5000000 0.192045D-02
|
||
|
|
2 113.9000000 0.153552D-01
|
||
|
|
3 36.2300000 0.713991D-01
|
||
|
|
4 13.3400000 0.213052D+00
|
||
|
|
5 5.2520000 0.390354D+00
|
||
|
|
6 2.1200000 0.393721D+00
|
||
|
|
7 0.2528000 0.395630D-02
|
||
|
|
P 7
|
||
|
|
1 481.5000000 -0.405220D-03
|
||
|
|
2 113.9000000 -0.335896D-02
|
||
|
|
3 36.2300000 -0.152860D-01
|
||
|
|
4 13.3400000 -0.489218D-01
|
||
|
|
5 5.2520000 -0.855008D-01
|
||
|
|
6 2.1200000 -0.112137D+00
|
||
|
|
7 0.2528000 0.551919D+00
|
||
|
|
P 1
|
||
|
|
1 0.8561000 1.0000000
|
||
|
|
P 1
|
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P 1
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D 1
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F 1
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1 7.0010000 1.0000000
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PHOSPHOROUS
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S 13
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|
||
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||
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||
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S 13
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||
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S 13
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||
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||
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||
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S 1
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S 1
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||
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S 1
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1 10.9780000 1.0000000
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||
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S 1
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1 2.0060000 1.0000000
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||
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P 7
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||
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2 119.4000000 0.185410D-01
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||
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3 37.9600000 0.849693D-01
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||
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||
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5 5.4570000 0.422766D+00
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||
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||
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||
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P 7
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||
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||
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||
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||
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||
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P 1
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P 1
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P 1
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P 1
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D 1
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D 1
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D 1
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||
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D 1
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F 1
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F 1
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1 8.4620000 1.0000000
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||
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SULFUR
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S 13
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||
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|
||
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|
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||
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||
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||
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||
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||
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||
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||
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||
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S 13
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||
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||
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||
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||
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||
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||
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||
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||
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S 13
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||
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||
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||
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S 1
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S 1
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|
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S 1
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||
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S 1
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|
1 2.4130000 1.0000000
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||
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P 7
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||
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P 7
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||
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||
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5 6.2080000 -0.123896D+00
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||
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6 2.4830000 -0.969499D-01
|
||
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7 0.3229000 0.569394D+00
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||
|
|
P 1
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||
|
|
1 0.8688000 1.0000000
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||
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|
P 1
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||
|
|
1 0.1098000 1.0000000
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||
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P 1
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|
1 8.1140000 1.0000000
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P 1
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D 1
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D 1
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D 1
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1 15.2540000 1.0000000
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D 1
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1 4.8450000 1.0000000
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F 1
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1 0.5570000 1.0000000
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F 1
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||
|
|
1 10.0520000 1.0000000
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||
|
|
|
||
|
|
CHLORINE
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||
|
|
S 13
|
||
|
|
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|
||
|
|
2 68330.0000000 0.383029D-03
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||
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||
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||
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||
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S 13
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||
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||
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||
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||
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||
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||
|
|
S 13
|
||
|
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||
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||
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||
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||
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||
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||
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||
|
|
S 1
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||
|
|
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|
||
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S 1
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||
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|
1 0.1625000 1.0000000
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||
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S 1
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||
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|
1 15.0640000 1.0000000
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||
|
|
S 1
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||
|
|
1 2.8740000 1.0000000
|
||
|
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P 7
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||
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||
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2 156.8000000 0.192148D-01
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||
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||
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||
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||
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||
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||
|
|
P 7
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||
|
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|
||
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||
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|
||
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|
||
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5 7.2400000 -0.134030D+00
|
||
|
|
6 2.9220000 -0.947742D-01
|
||
|
|
7 0.3818000 0.564667D+00
|
||
|
|
P 1
|
||
|
|
1 1.0220000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1301000 1.0000000
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||
|
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P 1
|
||
|
|
1 9.4800000 1.0000000
|
||
|
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P 1
|
||
|
|
1 3.6680000 1.0000000
|
||
|
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D 1
|
||
|
|
1 1.0460000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3440000 1.0000000
|
||
|
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D 1
|
||
|
|
1 17.9570000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 5.7600000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.7060000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 11.7790000 1.0000000
|
||
|
|
|
||
|
|
ARGON
|
||
|
|
S 13
|
||
|
|
1 545000.0000000 0.455828D-04
|
||
|
|
2 81640.0000000 0.354108D-03
|
||
|
|
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|
||
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||
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||
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||
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||
|
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||
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|
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||
|
|
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|
||
|
|
11 7.4880000 0.560190D-02
|
||
|
|
12 3.2050000 0.483473D-03
|
||
|
|
13 0.5204000 0.292025D-04
|
||
|
|
S 13
|
||
|
|
1 545000.0000000 -0.129551D-04
|
||
|
|
2 81640.0000000 -0.100428D-03
|
||
|
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|
||
|
|
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||
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|
5 1717.0000000 -0.796845D-02
|
||
|
|
6 619.9000000 -0.245803D-01
|
||
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|
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|
||
|
|
8 99.7900000 -0.137942D+00
|
||
|
|
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|
||
|
|
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|
||
|
|
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|
||
|
|
12 3.2050000 0.579224D+00
|
||
|
|
13 0.5204000 -0.727553D-02
|
||
|
|
S 13
|
||
|
|
1 545000.0000000 0.404990D-05
|
||
|
|
2 81640.0000000 0.313691D-04
|
||
|
|
3 18580.0000000 0.165646D-03
|
||
|
|
4 5261.0000000 0.691662D-03
|
||
|
|
5 1717.0000000 0.249790D-02
|
||
|
|
6 619.9000000 0.771074D-02
|
||
|
|
7 241.6000000 0.208714D-01
|
||
|
|
8 99.7900000 0.443965D-01
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||
|
|
9 43.1500000 0.680224D-01
|
||
|
|
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|
||
|
|
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||
|
|
12 3.2050000 -0.425045D+00
|
||
|
|
13 0.5204000 0.733627D+00
|
||
|
|
S 1
|
||
|
|
1 1.1960000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1954000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 17.3620000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.3780000 1.0000000
|
||
|
|
P 7
|
||
|
|
1 761.8000000 0.236976D-02
|
||
|
|
2 180.2000000 0.190199D-01
|
||
|
|
3 57.5000000 0.880807D-01
|
||
|
|
4 21.2400000 0.256377D+00
|
||
|
|
5 8.3880000 0.438711D+00
|
||
|
|
6 3.4160000 0.347569D+00
|
||
|
|
7 0.4523000 -0.523882D-02
|
||
|
|
P 7
|
||
|
|
1 761.8000000 -0.667211D-03
|
||
|
|
2 180.2000000 -0.532717D-02
|
||
|
|
3 57.5000000 -0.255494D-01
|
||
|
|
4 21.2400000 -0.757197D-01
|
||
|
|
5 8.3880000 -0.141133D+00
|
||
|
|
6 3.4160000 -0.932768D-01
|
||
|
|
7 0.4523000 0.562450D+00
|
||
|
|
P 1
|
||
|
|
1 1.2060000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1545000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 11.0190000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 4.3070000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4100000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.2540000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 20.7060000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 6.6810000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.8900000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 13.6740000 1.0000000
|
||
|
|
|
||
|
|
CALCIUM
|
||
|
|
S 18
|
||
|
|
1 2402654.0000000 0.00000931
|
||
|
|
2 359789.8000000 0.00007239
|
||
|
|
3 81878.0900000 0.00038059
|
||
|
|
4 23190.8900000 0.00160453
|
||
|
|
5 7565.2120000 0.00580780
|
||
|
|
6 2730.7020000 0.01859566
|
||
|
|
7 1064.6400000 0.05287776
|
||
|
|
8 441.0605000 0.13015149
|
||
|
|
9 191.7269000 0.25931471
|
||
|
|
10 86.5377400 0.36149610
|
||
|
|
11 39.8992400 0.26411160
|
||
|
|
12 17.6406500 0.05709398
|
||
|
|
13 8.3599900 -0.00182200
|
||
|
|
14 3.9513300 0.00211164
|
||
|
|
15 1.7134000 -0.00097709
|
||
|
|
16 0.8108600 0.00045581
|
||
|
|
17 0.3602500 -0.00019146
|
||
|
|
18 0.0448400 -0.00007874
|
||
|
|
S 18
|
||
|
|
1 2402654.0000000 -0.00000270
|
||
|
|
2 359789.8000000 -0.00002102
|
||
|
|
3 81878.0900000 -0.00011052
|
||
|
|
4 23190.8900000 -0.00046666
|
||
|
|
5 7565.2120000 -0.00169513
|
||
|
|
6 2730.7020000 -0.00548346
|
||
|
|
7 1064.6400000 -0.01596597
|
||
|
|
8 441.0605000 -0.04151384
|
||
|
|
9 191.7269000 -0.09286387
|
||
|
|
10 86.5377400 -0.16531657
|
||
|
|
11 39.8992400 -0.17664074
|
||
|
|
12 17.6406500 0.06444422
|
||
|
|
13 8.3599900 0.51087962
|
||
|
|
14 3.9513300 0.49463804
|
||
|
|
15 1.7134000 0.08750094
|
||
|
|
16 0.8108600 -0.00359101
|
||
|
|
17 0.3602500 0.00249220
|
||
|
|
18 0.0448400 0.00064587
|
||
|
|
S 18
|
||
|
|
1 2402654.0000000 0.00000093
|
||
|
|
2 359789.8000000 0.00000725
|
||
|
|
3 81878.0900000 0.00003811
|
||
|
|
4 23190.8900000 0.00016101
|
||
|
|
5 7565.2120000 0.00058466
|
||
|
|
6 2730.7020000 0.00189504
|
||
|
|
7 1064.6400000 0.00552525
|
||
|
|
8 441.0605000 0.01447010
|
||
|
|
9 191.7269000 0.03271581
|
||
|
|
10 86.5377400 0.06003190
|
||
|
|
11 39.8992400 0.06701683
|
||
|
|
12 17.6406500 -0.02593660
|
||
|
|
13 8.3599900 -0.26747467
|
||
|
|
14 3.9513300 -0.42697256
|
||
|
|
15 1.7134000 0.06796405
|
||
|
|
16 0.8108600 0.71020539
|
||
|
|
17 0.3602500 0.44180057
|
||
|
|
18 0.0448400 -0.01186924
|
||
|
|
S 18
|
||
|
|
1 2402654.0000000 -0.00000022
|
||
|
|
2 359789.8000000 -0.00000173
|
||
|
|
3 81878.0900000 -0.00000910
|
||
|
|
4 23190.8900000 -0.00003844
|
||
|
|
5 7565.2120000 -0.00013965
|
||
|
|
6 2730.7020000 -0.00045251
|
||
|
|
7 1064.6400000 -0.00132038
|
||
|
|
8 441.0605000 -0.00345841
|
||
|
|
9 191.7269000 -0.00783686
|
||
|
|
10 86.5377400 -0.01441517
|
||
|
|
11 39.8992400 -0.01621648
|
||
|
|
12 17.6406500 0.00634420
|
||
|
|
13 8.3599900 0.06740626
|
||
|
|
14 3.9513300 0.11447396
|
||
|
|
15 1.7134000 -0.02634477
|
||
|
|
16 0.8108600 -0.23369885
|
||
|
|
17 0.3602500 -0.31607538
|
||
|
|
18 0.0448400 0.56111035
|
||
|
|
S 1
|
||
|
|
1 0.0810800 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0214300 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.0630000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4098000 1.0000000
|
||
|
|
P 12
|
||
|
|
1 4061.2890000 0.00019799
|
||
|
|
2 962.2465000 0.00173208
|
||
|
|
3 312.1686000 0.00953379
|
||
|
|
4 118.7144000 0.03839012
|
||
|
|
5 49.8067000 0.11675881
|
||
|
|
6 22.2599800 0.25626874
|
||
|
|
7 10.2876400 0.37978080
|
||
|
|
8 4.8611540 0.30829326
|
||
|
|
9 2.2487730 0.08592090
|
||
|
|
10 1.0336620 0.00212067
|
||
|
|
11 0.4641320 0.00128880
|
||
|
|
12 0.0673900 0.00014728
|
||
|
|
P 12
|
||
|
|
1 4061.2890000 -0.00006455
|
||
|
|
2 962.2465000 -0.00056458
|
||
|
|
3 312.1686000 -0.00313125
|
||
|
|
4 118.7144000 -0.01274086
|
||
|
|
5 49.8067000 -0.03991403
|
||
|
|
6 22.2599800 -0.09050448
|
||
|
|
7 10.2876400 -0.14261898
|
||
|
|
8 4.8611540 -0.10980904
|
||
|
|
9 2.2487730 0.15162490
|
||
|
|
10 1.0336620 0.46176411
|
||
|
|
11 0.4641320 0.43260031
|
||
|
|
12 0.0673900 0.00252874
|
||
|
|
P 12
|
||
|
|
1 4061.2890000 0.00001336
|
||
|
|
2 962.2465000 0.00011852
|
||
|
|
3 312.1686000 0.00064872
|
||
|
|
4 118.7144000 0.00267993
|
||
|
|
5 49.8067000 0.00828513
|
||
|
|
6 22.2599800 0.01921235
|
||
|
|
7 10.2876400 0.02954984
|
||
|
|
8 4.8611540 0.02431232
|
||
|
|
9 2.2487730 -0.04111230
|
||
|
|
10 1.0336620 -0.10419758
|
||
|
|
11 0.4641320 -0.15036537
|
||
|
|
12 0.0673900 0.59861164
|
||
|
|
P 1
|
||
|
|
1 0.1987500 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0254200 1.0000000
|
||
|
|
P 1
|
||
|
|
1 2.8806000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.5347000 1.0000000
|
||
|
|
D 4
|
||
|
|
1 16.9462300 0.01547300
|
||
|
|
2 4.4721200 0.07887400
|
||
|
|
3 1.4380900 0.20878000
|
||
|
|
4 0.4669900 0.33021300
|
||
|
|
D 1
|
||
|
|
1 0.1415100 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0416400 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.2775000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.1270000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1509000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.3909000 1.0000000
|
||
|
|
|
||
|
|
|