mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-16 19:13:50 +01:00
646 lines
20 KiB
Plaintext
646 lines
20 KiB
Plaintext
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HYDROGEN
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S 4
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1 402.0000000 0.0002790
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2 60.2400000 0.0021650
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3 13.7300000 0.0112010
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4 3.9050000 0.0448780
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S 1
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1 1.2830000 1.0000000
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S 1
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1 0.4655000 1.0000000
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S 1
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1 0.1811000 1.0000000
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S 1
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1 0.0727900 1.0000000
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S 1
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1 0.0207000 1.0000000
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S 1
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1 0.0058900 1.0000000
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P 1
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1 4.5160000 1.0000000
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P 1
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1 1.7120000 1.0000000
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P 1
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1 0.6490000 1.0000000
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P 1
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1 0.2460000 1.0000000
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P 1
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1 0.0744000 1.0000000
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P 1
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1 0.0225000 1.0000000
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D 1
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1 2.9500000 1.0000000
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D 1
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1 1.2060000 1.0000000
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D 1
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1 0.4930000 1.0000000
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D 1
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1 0.1560000 1.0000000
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D 1
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1 0.0494000 1.0000000
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F 1
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1 2.5060000 1.0000000
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F 1
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1 0.8750000 1.0000000
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F 1
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1 0.2740000 1.0000000
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F 1
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1 0.0858000 1.0000000
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G 1
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1 2.3580000 1.0000000
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G 1
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1 0.5430000 1.0000000
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G 1
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1 0.1250000 1.0000000
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HELIUM
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S 4
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1 1145.0000000 0.0003590
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2 171.7000000 0.0027710
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3 39.0700000 0.0142510
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4 11.0400000 0.0555660
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S 1
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1 3.5660000 1.0000000
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S 1
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1 1.2400000 1.0000000
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S 1
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1 0.4473000 1.0000000
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S 1
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1 0.1640000 1.0000000
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S 1
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1 0.0466400 1.0000000
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S 1
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1 0.0133000 1.0000000
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P 1
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1 10.1530000 1.0000000
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P 1
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1 3.6270000 1.0000000
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P 1
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1 1.2960000 1.0000000
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P 1
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1 0.4630000 1.0000000
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P 1
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1 0.1400000 1.0000000
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P 1
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1 0.0423000 1.0000000
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D 1
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1 7.6660000 1.0000000
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D 1
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1 2.6470000 1.0000000
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D 1
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1 0.9140000 1.0000000
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D 1
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1 0.2892000 1.0000000
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D 1
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1 0.0915000 1.0000000
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F 1
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1 5.4110000 1.0000000
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F 1
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1 1.7070000 1.0000000
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F 1
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1 0.5345000 1.0000000
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F 1
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1 0.1670000 1.0000000
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G 1
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1 3.4300000 1.0000000
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G 1
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1 0.7899000 1.0000000
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G 1
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1 0.1820000 1.0000000
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BORON
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S 10
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1 68260.0000000 0.0000240
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2 10230.0000000 0.0001850
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3 2328.0000000 0.0009700
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4 660.4000000 0.0040560
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5 216.2000000 0.0143990
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6 78.6000000 0.0439010
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7 30.9800000 0.1130570
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8 12.9600000 0.2338250
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9 5.6590000 0.3539600
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10 2.5560000 0.3015470
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S 10
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1 68260.0000000 -0.0000050
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2 10230.0000000 -0.0000370
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3 2328.0000000 -0.0001960
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4 660.4000000 -0.0008240
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5 216.2000000 -0.0029230
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6 78.6000000 -0.0091380
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7 30.9800000 -0.0241050
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8 12.9600000 -0.0547550
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9 5.6590000 -0.0969430
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10 2.5560000 -0.1374850
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S 1
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1 1.1750000 1.0000000
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S 1
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1 0.4249000 1.0000000
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S 1
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1 0.1712000 1.0000000
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S 1
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1 0.0691300 1.0000000
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S 1
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1 0.0261000 1.0000000
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S 1
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1 0.0098500 1.0000000
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P 4
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1 66.4400000 0.0008380
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2 15.7100000 0.0064090
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3 4.9360000 0.0280810
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4 1.7700000 0.0921520
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P 1
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1 0.7008000 1.0000000
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P 1
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1 0.2901000 1.0000000
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P 1
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1 0.1211000 1.0000000
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P 1
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1 0.0497300 1.0000000
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P 1
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1 0.0157000 1.0000000
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P 1
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1 0.0049600 1.0000000
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D 1
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1 2.0100000 1.0000000
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D 1
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1 0.7960000 1.0000000
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D 1
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1 0.3160000 1.0000000
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D 1
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1 0.1250000 1.0000000
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D 1
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1 0.0431000 1.0000000
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D 1
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1 0.0149000 1.0000000
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F 1
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1 1.2150000 1.0000000
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F 1
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1 0.5250000 1.0000000
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F 1
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1 0.2270000 1.0000000
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F 1
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1 0.0843000 1.0000000
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F 1
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1 0.0313000 1.0000000
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G 1
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1 1.1240000 1.0000000
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G 1
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1 0.4610000 1.0000000
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G 1
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1 0.2020000 1.0000000
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G 1
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1 0.0885000 1.0000000
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H 1
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1 0.8340000 1.0000000
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H 1
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1 0.3840000 1.0000000
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H 1
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1 0.1770000 1.0000000
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CARBON
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S 10
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1 96770.0000000 0.0000250
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2 14500.0000000 0.0001900
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3 3300.0000000 0.0010000
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4 935.8000000 0.0041830
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5 306.2000000 0.0148590
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6 111.3000000 0.0453010
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7 43.9000000 0.1165040
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8 18.4000000 0.2402490
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9 8.0540000 0.3587990
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10 3.6370000 0.2939410
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S 10
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1 96770.0000000 -0.0000050
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2 14500.0000000 -0.0000410
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3 3300.0000000 -0.0002130
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4 935.8000000 -0.0008970
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5 306.2000000 -0.0031870
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6 111.3000000 -0.0099610
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7 43.9000000 -0.0263750
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8 18.4000000 -0.0600010
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9 8.0540000 -0.1068250
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10 3.6370000 -0.1441660
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S 1
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1 1.6560000 1.0000000
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S 1
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1 0.6333000 1.0000000
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S 1
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1 0.2545000 1.0000000
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S 1
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1 0.1019000 1.0000000
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S 1
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1 0.0394000 1.0000000
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S 1
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1 0.0152000 1.0000000
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P 4
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1 101.8000000 0.0008910
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2 24.0400000 0.0069760
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3 7.5710000 0.0316690
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4 2.7320000 0.1040060
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P 1
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1 1.0850000 1.0000000
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P 1
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1 0.4496000 1.0000000
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P 1
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1 0.1876000 1.0000000
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P 1
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1 0.0760600 1.0000000
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P 1
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1 0.0272000 1.0000000
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P 1
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1 0.0097000 1.0000000
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D 1
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1 3.1340000 1.0000000
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D 1
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1 1.2330000 1.0000000
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D 1
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1 0.4850000 1.0000000
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D 1
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1 0.1910000 1.0000000
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D 1
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1 0.0701000 1.0000000
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D 1
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1 0.0257000 1.0000000
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F 1
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1 2.0060000 1.0000000
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F 1
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1 0.8380000 1.0000000
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F 1
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1 0.3500000 1.0000000
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F 1
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1 0.1380000 1.0000000
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F 1
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1 0.0544000 1.0000000
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G 1
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1 1.7530000 1.0000000
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G 1
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1 0.6780000 1.0000000
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G 1
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1 0.3190000 1.0000000
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G 1
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1 0.1500000 1.0000000
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H 1
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1 1.2590000 1.0000000
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H 1
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1 0.5860000 1.0000000
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H 1
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1 0.2730000 1.0000000
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NITROGEN
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S 10
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1 129200.0000000 0.0000250
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2 19350.0000000 0.0001970
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3 4404.0000000 0.0010320
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4 1248.0000000 0.0043250
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5 408.0000000 0.0153800
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6 148.2000000 0.0468670
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7 58.5000000 0.1201160
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8 24.5900000 0.2456950
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9 10.8100000 0.3613790
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10 4.8820000 0.2872830
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S 10
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1 129200.0000000 -0.0000060
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2 19350.0000000 -0.0000430
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3 4404.0000000 -0.0002270
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4 1248.0000000 -0.0009580
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5 408.0000000 -0.0034160
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6 148.2000000 -0.0106670
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7 58.5000000 -0.0282790
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8 24.5900000 -0.0640200
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9 10.8100000 -0.1139320
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10 4.8820000 -0.1469950
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S 1
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1 2.1950000 1.0000000
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S 1
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1 0.8715000 1.0000000
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S 1
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1 0.3504000 1.0000000
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S 1
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1 0.1397000 1.0000000
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S 1
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1 0.0518000 1.0000000
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S 1
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1 0.0192000 1.0000000
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P 4
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1 147.0000000 0.0008920
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2 34.7600000 0.0070820
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3 11.0000000 0.0328160
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4 3.9950000 0.1082090
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P 1
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1 1.5870000 1.0000000
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P 1
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1 0.6533000 1.0000000
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P 1
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1 0.2686000 1.0000000
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P 1
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1 0.1067000 1.0000000
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P 1
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1 0.0369000 1.0000000
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P 1
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1 0.0128000 1.0000000
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D 1
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1 4.6470000 1.0000000
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D 1
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1 1.8130000 1.0000000
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D 1
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1 0.7070000 1.0000000
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D 1
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1 0.2760000 1.0000000
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D 1
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1 0.0971000 1.0000000
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D 1
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1 0.0342000 1.0000000
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F 1
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1 2.9420000 1.0000000
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F 1
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1 1.2040000 1.0000000
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F 1
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1 0.4930000 1.0000000
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F 1
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1 0.1920000 1.0000000
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F 1
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1 0.0748000 1.0000000
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G 1
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1 2.5110000 1.0000000
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G 1
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1 0.9420000 1.0000000
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G 1
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1 0.4360000 1.0000000
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G 1
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1 0.2020000 1.0000000
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H 1
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1 1.7680000 1.0000000
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H 1
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1 0.7880000 1.0000000
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H 1
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1 0.3510000 1.0000000
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OXYGEN
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S 10
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1 164200.0000000 0.0000260
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2 24590.0000000 0.0002050
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3 5592.0000000 0.0010760
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4 1582.0000000 0.0045220
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5 516.1000000 0.0161080
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6 187.2000000 0.0490850
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7 73.9300000 0.1248570
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8 31.2200000 0.2516860
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9 13.8100000 0.3624200
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10 6.2560000 0.2790510
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S 10
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1 164200.0000000 -0.0000060
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2 24590.0000000 -0.0000460
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3 5592.0000000 -0.0002440
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4 1582.0000000 -0.0010310
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5 516.1000000 -0.0036880
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6 187.2000000 -0.0115140
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7 73.9300000 -0.0304350
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8 31.2200000 -0.0681470
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9 13.8100000 -0.1203680
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10 6.2560000 -0.1482600
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S 1
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|
1 2.7760000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.1380000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4600000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1829000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0655000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0235000 1.0000000
|
||
|
|
P 4
|
||
|
|
1 195.5000000 0.0009180
|
||
|
|
2 46.1600000 0.0073880
|
||
|
|
3 14.5800000 0.0349580
|
||
|
|
4 5.2960000 0.1154310
|
||
|
|
P 1
|
||
|
|
1 2.0940000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.8471000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3368000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1285000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0446000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0155000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 5.8790000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.3070000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.9050000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3550000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1310000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0483000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 4.0160000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.5540000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.6010000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2370000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.0935000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 3.3500000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.1890000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.5170000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.2250000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 2.3190000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.0240000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.4520000 1.0000000
|
||
|
|
|
||
|
|
FLUORINE
|
||
|
|
S 10
|
||
|
|
1 211400.0000000 0.0000260
|
||
|
|
2 31660.0000000 0.0002010
|
||
|
|
3 7202.0000000 0.0010560
|
||
|
|
4 2040.0000000 0.0044320
|
||
|
|
5 666.4000000 0.0157660
|
||
|
|
6 242.0000000 0.0481120
|
||
|
|
7 95.5300000 0.1232320
|
||
|
|
8 40.2300000 0.2515190
|
||
|
|
9 17.7200000 0.3645250
|
||
|
|
10 8.0050000 0.2797660
|
||
|
|
S 10
|
||
|
|
1 211400.0000000 -0.0000060
|
||
|
|
2 31660.0000000 -0.0000470
|
||
|
|
3 7202.0000000 -0.0002440
|
||
|
|
4 2040.0000000 -0.0010310
|
||
|
|
5 666.4000000 -0.0036830
|
||
|
|
6 242.0000000 -0.0115130
|
||
|
|
7 95.5300000 -0.0306630
|
||
|
|
8 40.2300000 -0.0695720
|
||
|
|
9 17.7200000 -0.1239920
|
||
|
|
10 8.0050000 -0.1502140
|
||
|
|
S 1
|
||
|
|
1 3.5380000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.4580000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.5887000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2324000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0806000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0280000 1.0000000
|
||
|
|
P 4
|
||
|
|
1 241.9000000 0.0010020
|
||
|
|
2 57.1700000 0.0080540
|
||
|
|
3 18.1300000 0.0380480
|
||
|
|
4 6.6240000 0.1237790
|
||
|
|
P 1
|
||
|
|
1 2.6220000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.0570000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.4176000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1574000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0550000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0192000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 7.7600000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.0320000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.1850000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4630000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1720000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0639000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 5.3980000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.0780000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.8000000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3310000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1370000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 4.3380000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.5130000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.6630000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.2910000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 2.9950000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.3260000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.5870000 1.0000000
|
||
|
|
|
||
|
|
NEON
|
||
|
|
S 10
|
||
|
|
1 262700.0000000 0.0000260
|
||
|
|
2 39350.0000000 0.0002000
|
||
|
|
3 8955.0000000 0.0010500
|
||
|
|
4 2538.0000000 0.0044000
|
||
|
|
5 829.9000000 0.0156490
|
||
|
|
6 301.5000000 0.0477580
|
||
|
|
7 119.0000000 0.1229430
|
||
|
|
8 50.0000000 0.2524830
|
||
|
|
9 21.9800000 0.3663140
|
||
|
|
10 9.8910000 0.2796170
|
||
|
|
S 10
|
||
|
|
1 262700.0000000 -0.0000060
|
||
|
|
2 39350.0000000 -0.0000470
|
||
|
|
3 8955.0000000 -0.0002470
|
||
|
|
4 2538.0000000 -0.0010380
|
||
|
|
5 829.9000000 -0.0037110
|
||
|
|
6 301.5000000 -0.0115930
|
||
|
|
7 119.0000000 -0.0310860
|
||
|
|
8 50.0000000 -0.0709720
|
||
|
|
9 21.9800000 -0.1272660
|
||
|
|
10 9.8910000 -0.1512310
|
||
|
|
S 1
|
||
|
|
1 4.3270000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.8040000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.7288000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2867000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0957000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0319000 1.0000000
|
||
|
|
P 4
|
||
|
|
1 299.1000000 0.0010380
|
||
|
|
2 70.7300000 0.0083750
|
||
|
|
3 22.4800000 0.0396930
|
||
|
|
4 8.2460000 0.1280560
|
||
|
|
P 1
|
||
|
|
1 3.2690000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.3150000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.5158000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1918000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0654000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0223000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 9.8370000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.8440000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.5020000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.5870000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2130000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0773000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 7.0900000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.7380000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.0570000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4250000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1710000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 5.4600000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.8800000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.8090000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.3480000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 3.7760000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.6280000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.7020000 1.0000000
|
||
|
|
|
||
|
|
|