mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
696 lines
21 KiB
Plaintext
696 lines
21 KiB
Plaintext
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HYDROGEN
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S 3
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1 33.8650000 0.0254938
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2 5.0947900 0.1903730
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3 1.1587900 0.8521610
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S 1
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1 0.3258400 1.0000000
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S 1
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1 0.1027410 1.0000000
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S 1
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1 0.0360000 1.0000000
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P 1
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1 3.0000000 1.0000000
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P 1
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1 0.7500000 1.0000000
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P 1
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1 0.1875000 1.0000000
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D 1
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1 1.0000000 1.0000000
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LITHIUM
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S 6
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1 900.4600000 0.00228704
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2 134.4330000 0.0176350
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3 30.4365000 0.0873434
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4 8.6263900 0.2809770
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5 2.4833200 0.6587410
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6 0.3031790 0.1187120
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S 3
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1 4.8689000 0.0933293
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2 0.8569240 0.9430450
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3 0.2432270 -0.0027983
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P 3
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1 4.8689000 0.0327661
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2 0.8569240 0.1597920
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3 0.2432270 0.8856670
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S 1
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1 0.0635070 1.0000000
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P 1
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1 0.0635070 1.0000000
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S 1
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1 0.0243683 1.0000000
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P 1
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1 0.0243683 1.0000000
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S 1
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1 0.0074000 1.0000000
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P 1
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1 0.0074000 1.0000000
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D 1
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1 0.8000000 1.0000000
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D 1
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1 0.2000000 1.0000000
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D 1
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1 0.0500000 1.0000000
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F 1
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1 0.1500000 1.0000000
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BERYLLIUM
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S 6
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1 1682.8000000 0.00228574
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2 251.7150000 0.0175938
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3 57.4116000 0.0863315
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4 16.5171000 0.2818350
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5 4.8536400 0.6405940
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6 0.6268630 0.1444670
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S 3
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1 8.3093800 0.1086210
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2 1.7407500 0.9273010
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3 0.4858160 -0.0029717
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P 3
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1 8.3093800 0.0361344
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2 1.7407500 0.2169580
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3 0.4858160 0.8418390
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S 1
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1 0.1636130 1.0000000
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P 1
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1 0.1636130 1.0000000
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S 1
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1 0.0567285 1.0000000
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P 1
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1 0.0567285 1.0000000
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S 1
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1 0.0207000 1.0000000
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P 1
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1 0.0207000 1.0000000
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D 1
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1 1.0200000 1.0000000
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D 1
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1 0.2550000 1.0000000
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D 1
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1 0.0637500 1.0000000
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F 1
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1 0.2600000 1.0000000
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BORON
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S 6
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1 2858.8900000 0.00215375
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2 428.1400000 0.0165823
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3 97.5282000 0.0821870
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4 27.9693000 0.2766180
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5 8.2157700 0.6293160
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6 1.1127800 0.1737700
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S 3
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1 13.2415000 0.1174430
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2 3.0016600 0.9180020
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3 0.9128560 -0.0026510
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P 3
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1 13.2415000 0.0418100
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2 3.0016600 0.2365750
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3 0.9128560 0.8162140
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S 1
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1 0.3154540 1.0000000
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P 1
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1 0.3154540 1.0000000
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S 1
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1 0.0988563 1.0000000
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P 1
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1 0.0988563 1.0000000
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S 1
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1 0.0315000 1.0000000
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P 1
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1 0.0315000 1.0000000
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D 1
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1 1.6040000 1.0000000
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D 1
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1 0.4010000 1.0000000
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D 1
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1 0.1002500 1.0000000
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F 1
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1 0.5000000 1.0000000
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CARBON
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S 6
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1 4563.2400000 0.00196665
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2 682.0240000 0.0152306
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3 154.9730000 0.0761269
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4 44.4553000 0.2608010
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5 13.0290000 0.6164620
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6 1.8277300 0.2210060
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S 3
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1 20.9642000 0.1146600
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2 4.8033100 0.9199990
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3 1.4593300 -0.0030307
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P 3
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1 20.9642000 0.0402487
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2 4.8033100 0.2375940
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3 1.4593300 0.8158540
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S 1
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1 0.4834560 1.0000000
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P 1
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1 0.4834560 1.0000000
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S 1
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1 0.1455850 1.0000000
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P 1
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1 0.1455850 1.0000000
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S 1
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1 0.0438000 1.0000000
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P 1
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1 0.0438000 1.0000000
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D 1
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1 2.5040000 1.0000000
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D 1
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1 0.6260000 1.0000000
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D 1
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1 0.1565000 1.0000000
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F 1
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1 0.8000000 1.0000000
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NITROGEN
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S 6
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1 6293.4800000 0.00196979
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2 949.0440000 0.0149613
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3 218.7760000 0.0735006
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4 63.6916000 0.2489370
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5 18.8282000 0.6024600
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6 2.7202300 0.2562020
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S 3
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1 30.6331000 0.1119060
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2 7.0261400 0.9216660
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3 2.1120500 -0.0025692
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P 3
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1 30.6331000 0.0383119
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2 7.0261400 0.2374030
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3 2.1120500 0.8175920
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S 1
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1 0.6840090 1.0000000
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P 1
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1 0.6840090 1.0000000
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S 1
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1 0.2008780 1.0000000
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P 1
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1 0.2008780 1.0000000
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S 1
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1 0.0639000 1.0000000
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P 1
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1 0.0639000 1.0000000
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D 1
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1 3.6520000 1.0000000
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D 1
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1 0.9130000 1.0000000
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D 1
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1 0.2282500 1.0000000
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F 1
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1 1.0000000 1.0000000
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OXYGEN
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S 6
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1 8588.5000000 0.00189515
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2 1297.2300000 0.0143859
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3 299.2960000 0.0707320
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4 87.3771000 0.2400010
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5 25.6789000 0.5947970
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6 3.7400400 0.2808020
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S 3
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1 42.1175000 0.1138890
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2 9.6283700 0.9208110
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3 2.8533200 -0.0032745
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P 3
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1 42.1175000 0.0365114
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2 9.6283700 0.2371530
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3 2.8533200 0.8197020
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S 1
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1 0.9056610 1.0000000
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P 1
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1 0.9056610 1.0000000
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S 1
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1 0.2556110 1.0000000
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P 1
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1 0.2556110 1.0000000
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S 1
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1 0.0845000 1.0000000
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P 1
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1 0.0845000 1.0000000
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D 1
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1 5.1600000 1.0000000
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D 1
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1 1.2920000 1.0000000
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D 1
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1 0.3225000 1.0000000
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F 1
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1 1.4000000 1.0000000
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FLUORINE
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S 6
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1 11427.1000000 0.00180093
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2 1722.3500000 0.0137419
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3 395.7460000 0.0681334
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4 115.1390000 0.2333250
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5 33.6026000 0.5890860
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6 4.9190100 0.2995050
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S 3
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1 55.4441000 0.1145360
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2 12.6323000 0.9205120
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3 3.7175600 -0.0033780
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P 3
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1 55.4441000 0.0354609
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2 12.6323000 0.2374510
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3 3.7175600 0.8204580
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S 1
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1 1.1654500 1.0000000
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P 1
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1 1.1654500 1.0000000
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S 1
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1 0.3218920 1.0000000
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P 1
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1 0.3218920 1.0000000
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S 1
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1 0.1076000 1.0000000
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P 1
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1 0.1076000 1.0000000
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D 1
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1 7.0000000 1.0000000
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D 1
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1 1.7500000 1.0000000
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D 1
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1 0.4375000 1.0000000
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F 1
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1 1.8500000 1.0000000
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NEON
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S 6
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1 13995.7000000 0.00183276
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2 2117.1000000 0.0138827
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3 490.4250000 0.0680687
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4 143.8330000 0.2313280
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5 41.9265000 0.5858900
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6 6.1568400 0.3058830
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S 3
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1 69.1211000 0.1191490
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2 15.8350000 0.9173750
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3 4.6732600 -0.0040584
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P 3
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1 69.1211000 0.0356574
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2 15.8350000 0.2394770
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3 4.6732600 0.8184610
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S 1
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1 1.4575600 1.0000000
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P 1
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1 1.4575600 1.0000000
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S 1
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1 0.3970570 1.0000000
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P 1
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1 0.3970570 1.0000000
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S 1
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1 0.1300000 1.0000000
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P 1
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1 0.1300000 1.0000000
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D 1
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1 9.2160000 1.0000000
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D 1
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1 2.3040000 1.0000000
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D 1
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1 0.5760000 1.0000000
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F 1
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1 2.5000000 1.0000000
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SODIUM
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S 6
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1 36166.4000000 0.0010320
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2 5372.5800000 0.0080710
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3 1213.2100000 0.0421290
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4 339.6230000 0.1697890
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5 109.5530000 0.5146210
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6 38.7773000 0.3798170
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S 3
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1 38.7773000 0.3747620
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2 14.5759000 0.5757690
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3 5.2699300 0.1129330
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S 1
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1 1.8277700 1.0000000
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S 1
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1 0.6199480 1.0000000
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S 1
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1 0.0572400 1.0000000
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S 1
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1 0.0240480 1.0000000
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P 4
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1 144.6450000 0.0114850
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2 33.9074000 0.0823830
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3 10.6285000 0.3196580
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4 3.8238900 0.7012950
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P 2
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1 1.4442900 0.6385060
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2 0.5526210 0.4253650
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P 1
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1 0.1887200 1.0000000
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P 1
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1 0.0465010 1.0000000
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P 1
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|
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1 0.0162850 1.0000000
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S 1
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|
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1 0.0076000 1.0000000
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P 1
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1 0.0076000 1.0000000
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D 1
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1 0.7000000 1.0000000
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D 1
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1 0.1750000 1.0000000
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D 1
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1 0.0437500 1.0000000
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F 1
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1 0.1500000 1.0000000
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MAGNESIUM
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S 6
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1 43866.5000000 0.0009180
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2 6605.3700000 0.0070470
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3 1513.2600000 0.0359410
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4 432.3170000 0.1414610
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5 142.1490000 0.4267640
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6 51.3983000 0.4979750
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S 3
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1 51.3983000 0.2513550
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2 19.9196000 0.6186710
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3 8.0247400 0.1884170
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S 1
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1 2.5081700 1.0000000
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S 1
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1 0.8715310 1.0000000
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S 1
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1 0.1081880 1.0000000
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S 1
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1 0.0401300 1.0000000
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P 4
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1 193.8540000 0.0101880
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2 45.4420000 0.0753600
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3 14.1864000 0.3074190
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4 5.0575100 0.7175750
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P 2
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1 1.8886100 0.6673390
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2 0.7226520 0.3946490
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P 1
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1 0.2364170 1.0000000
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P 1
|
||
|
|
1 0.0933580 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0348090 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0146000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0146000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.7000000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1750000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0437500 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2000000 1.0000000
|
||
|
|
|
||
|
|
ALUMINUM
|
||
|
|
S 6
|
||
|
|
1 54866.4890000 0.0008390
|
||
|
|
2 8211.7665000 0.0065270
|
||
|
|
3 1866.1761000 0.0336660
|
||
|
|
4 531.1293400 0.1329020
|
||
|
|
5 175.1179700 0.4012660
|
||
|
|
6 64.0055000 0.5313380
|
||
|
|
S 3
|
||
|
|
1 64.0055000 0.2023050
|
||
|
|
2 25.2925070 0.6247900
|
||
|
|
3 10.5349100 0.2274390
|
||
|
|
S 1
|
||
|
|
1 3.2067110 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.1525550 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1766780 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0652370 1.0000000
|
||
|
|
P 4
|
||
|
|
1 259.2836200 0.0094480
|
||
|
|
2 61.0768700 0.0709740
|
||
|
|
3 19.3032370 0.2956360
|
||
|
|
4 7.0108820 0.7282190
|
||
|
|
P 2
|
||
|
|
1 2.6738650 0.6444670
|
||
|
|
2 1.0365960 0.4174130
|
||
|
|
P 1
|
||
|
|
1 0.3168190 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1142570 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0413970 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0318000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0318000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.3000000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3250000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0812500 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2500000 1.0000000
|
||
|
|
|
||
|
|
SILICON
|
||
|
|
S 6
|
||
|
|
1 69379.2300000 0.0007570
|
||
|
|
2 10354.9400000 0.0059320
|
||
|
|
3 2333.8796000 0.0310880
|
||
|
|
4 657.1429500 0.1249670
|
||
|
|
5 214.3011300 0.3868970
|
||
|
|
6 77.6291680 0.5548880
|
||
|
|
S 3
|
||
|
|
1 77.6291680 0.1778810
|
||
|
|
2 30.6308070 0.6277650
|
||
|
|
3 12.8012950 0.2476230
|
||
|
|
S 1
|
||
|
|
1 3.9268660 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.4523430 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2562340 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0942790 1.0000000
|
||
|
|
P 4
|
||
|
|
1 335.4831900 0.0088660
|
||
|
|
2 78.9003660 0.0682990
|
||
|
|
3 24.9881500 0.2909580
|
||
|
|
4 9.2197110 0.7321170
|
||
|
|
P 2
|
||
|
|
1 3.6211400 0.6198790
|
||
|
|
2 1.4513100 0.4391480
|
||
|
|
P 1
|
||
|
|
1 0.5049770 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1863170 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0654320 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0331000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0331000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.8000000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4500000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1125000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3200000 1.0000000
|
||
|
|
|
||
|
|
PHOSPHORUS
|
||
|
|
S 6
|
||
|
|
1 77492.4000000 0.0007810
|
||
|
|
2 11605.8000000 0.0060680
|
||
|
|
3 2645.9600000 0.0311600
|
||
|
|
4 754.9760000 0.1234310
|
||
|
|
5 248.7550000 0.3782090
|
||
|
|
6 91.1565000 0.5632620
|
||
|
|
S 3
|
||
|
|
1 91.1565000 0.1602550
|
||
|
|
2 36.2257000 0.6276470
|
||
|
|
3 15.2113000 0.2638490
|
||
|
|
S 1
|
||
|
|
1 4.7941700 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.8079300 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3568160 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1147830 1.0000000
|
||
|
|
P 4
|
||
|
|
1 384.8430000 0.0092060
|
||
|
|
2 90.5521000 0.0698740
|
||
|
|
3 29.1339000 0.2924700
|
||
|
|
4 10.8862000 0.7281030
|
||
|
|
P 2
|
||
|
|
1 4.3525900 0.6283490
|
||
|
|
2 1.7770600 0.4280440
|
||
|
|
P 1
|
||
|
|
1 0.6970050 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2535320 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0684930 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0348000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0348000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.2000000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.5500000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1375000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4500000 1.0000000
|
||
|
|
|
||
|
|
SULFUR
|
||
|
|
S 6
|
||
|
|
1 93413.4000000 0.0007430
|
||
|
|
2 13961.7000000 0.0057930
|
||
|
|
3 3169.9100000 0.0299540
|
||
|
|
4 902.4560000 0.1190280
|
||
|
|
5 297.1580000 0.3684320
|
||
|
|
6 108.7020000 0.5772990
|
||
|
|
S 3
|
||
|
|
1 108.7020000 0.1431860
|
||
|
|
2 43.1553000 0.6244650
|
||
|
|
3 18.1079000 0.2833660
|
||
|
|
S 1
|
||
|
|
1 5.5600900 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.1318300 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4204030 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1360450 1.0000000
|
||
|
|
P 4
|
||
|
|
1 495.0400000 0.0083090
|
||
|
|
2 117.2210000 0.0640240
|
||
|
|
3 37.7749000 0.2776140
|
||
|
|
4 14.0584000 0.7450760
|
||
|
|
P 2
|
||
|
|
1 5.5657400 0.6137120
|
||
|
|
2 2.2629700 0.4438180
|
||
|
|
P 1
|
||
|
|
1 0.8079940 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2774600 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0771410 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0405000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0405000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.6000000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6500000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1625000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.5500000 1.0000000
|
||
|
|
|
||
|
|
CHLORINE
|
||
|
|
S 6
|
||
|
|
1 105819.0000000 0.0007380
|
||
|
|
2 15872.0000000 0.0057180
|
||
|
|
3 3619.6500000 0.0294950
|
||
|
|
4 1030.8000000 0.1172860
|
||
|
|
5 339.9080000 0.3629490
|
||
|
|
6 124.5380000 0.5841490
|
||
|
|
S 3
|
||
|
|
1 124.5380000 0.1341770
|
||
|
|
2 49.5135000 0.6242500
|
||
|
|
3 20.8056000 0.2917560
|
||
|
|
S 1
|
||
|
|
1 6.5834600 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.5646800 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.5597630 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1832730 1.0000000
|
||
|
|
P 5
|
||
|
|
1 589.7760000 0.0023910
|
||
|
|
2 139.8490000 0.0185040
|
||
|
|
3 45.1413000 0.0813770
|
||
|
|
4 16.8733000 0.2215520
|
||
|
|
5 6.7411000 0.7725690
|
||
|
|
P 2
|
||
|
|
1 6.7411000 -1.5722440
|
||
|
|
2 2.7715200 0.9923890
|
||
|
|
P 1
|
||
|
|
1 1.0238700 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3813680 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1094370 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0483000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0483000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.0000000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.7500000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1875000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.7000000 1.0000000
|
||
|
|
|
||
|
|
ARGON
|
||
|
|
S 6
|
||
|
|
1 118022.3800000 0.0007470
|
||
|
|
2 17683.5410000 0.0057900
|
||
|
|
3 4027.7657000 0.0299190
|
||
|
|
4 1145.3977000 0.1192060
|
||
|
|
5 377.1637500 0.3690280
|
||
|
|
6 138.1596900 0.5764590
|
||
|
|
S 3
|
||
|
|
1 138.1596900 0.1439270
|
||
|
|
2 54.9891170 0.6229380
|
||
|
|
3 23.1706670 0.2839640
|
||
|
|
S 1
|
||
|
|
1 7.3778600 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.9236880 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.6504050 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2328250 1.0000000
|
||
|
|
P 5
|
||
|
|
1 663.0620100 0.0030820
|
||
|
|
2 157.0928100 0.0241650
|
||
|
|
3 50.2311000 0.1082230
|
||
|
|
4 18.6353450 0.2941920
|
||
|
|
5 7.4465370 0.6878620
|
||
|
|
P 2
|
||
|
|
1 7.4465370 -0.1214482
|
||
|
|
2 3.0956980 0.1632370
|
||
|
|
P 1
|
||
|
|
1 1.1064630 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.4156010 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1454490 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0600000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0600000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.4000000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.8500000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2125000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.8500000 1.0000000
|
||
|
|
|
||
|
|
|