mirror of
https://github.com/pfloos/quack
synced 2024-12-31 08:36:05 +01:00
622 lines
18 KiB
Plaintext
622 lines
18 KiB
Plaintext
!----------------------------------------------------------------------
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! Basis Set Exchange
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! Version 2.1.0+44.g1191679.dirty
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! https://www.basissetexchange.org
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!----------------------------------------------------------------------
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! Basis set: 6-31G(3df,3pd)
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! Description: 6-31G(3df,3pd)
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! Role: orbital
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! Version: 0 (Data from the original Basis Set Exchange)
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!----------------------------------------------------------------------
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$DATA
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HYDROGEN
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S 3
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1 18.7311370 0.03349460
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2 2.8253937 0.23472695
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3 0.6401217 0.81375733
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S 1
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1 0.1612778 1.00000000
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P 1
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1 3.0000 1.000000
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P 1
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1 0.7500 1.000000
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P 1
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1 0.1875 1.000000
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D 1
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1 1.0000 1.000000
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HELIUM
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S 3
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1 38.4216340 0.0237660
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2 5.7780300 0.1546790
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3 1.2417740 0.4696300
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S 1
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1 0.2979640 1.0000000
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P 1
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1 3.0000 1.000000
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P 1
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1 0.7500 1.000000
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P 1
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1 0.1875 1.000000
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D 1
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1 2.0000 1.000000
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LITHIUM
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S 6
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1 642.4189200 0.0021426
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2 96.7985150 0.0162089
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3 22.0911210 0.0773156
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4 6.2010703 0.2457860
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5 1.9351177 0.4701890
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6 0.6367358 0.3454708
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S 3
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1 2.3249184 -0.0350917
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2 0.6324306 -0.1912328
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3 0.0790534 1.0839878
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S 1
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1 0.0359620 1.0000000
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P 3
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1 2.3249184 0.0089415
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2 0.6324306 0.1410095
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3 0.0790534 0.9453637
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P 1
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1 0.0359620 1.0000000
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D 1
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1 0.800 1.000000
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D 1
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1 0.200 1.000000
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D 1
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1 0.050 1.000000
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F 1
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1 0.150 1.000000
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BERYLLIUM
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S 6
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1 1264.5857000 0.0019448
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2 189.9368100 0.0148351
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3 43.1590890 0.0720906
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4 12.0986630 0.2371542
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5 3.8063232 0.4691987
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6 1.2728903 0.3565202
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S 3
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1 3.1964631 -0.1126487
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2 0.7478133 -0.2295064
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3 0.2199663 1.1869167
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S 1
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1 0.0823099 1.0000000
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P 3
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1 3.1964631 0.0559802
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2 0.7478133 0.2615506
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3 0.2199663 0.7939723
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P 1
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1 0.0823099 1.0000000
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D 1
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1 1.02000 1.000000
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D 1
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1 0.25500 1.000000
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D 1
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1 0.06375 1.000000
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F 1
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1 0.260 1.000000
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BORON
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S 6
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1 2068.8823000 0.0018663
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2 310.6495700 0.0142515
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3 70.6830330 0.0695516
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4 19.8610800 0.2325729
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5 6.2993048 0.4670787
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6 2.1270270 0.3634314
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S 3
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1 4.7279710 -0.1303938
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2 1.1903377 -0.1307889
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3 0.3594117 1.1309444
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S 1
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1 0.1267512 1.0000000
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P 3
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1 4.7279710 0.0745976
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2 1.1903377 0.3078467
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3 0.3594117 0.7434568
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P 1
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1 0.1267512 1.0000000
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D 1
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1 1.60400 1.000000
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D 1
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1 0.40100 1.000000
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D 1
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1 0.10025 1.000000
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F 1
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1 0.50000 1.000000
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CARBON
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S 6
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1 3047.5249000 0.0018347
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2 457.3695100 0.0140373
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3 103.9486900 0.0688426
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4 29.2101550 0.2321844
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5 9.2866630 0.4679413
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6 3.1639270 0.3623120
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S 3
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1 7.8682724 -0.1193324
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2 1.8812885 -0.1608542
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3 0.5442493 1.1434564
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S 1
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1 0.1687144 1.0000000
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P 3
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1 7.8682724 0.0689991
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2 1.8812885 0.3164240
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3 0.5442493 0.7443083
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P 1
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1 0.1687144 1.0000000
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D 1
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1 2.50400 1.000000
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D 1
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1 0.62600 1.000000
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D 1
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1 0.15650 1.000000
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F 1
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1 0.80000 1.000000
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NITROGEN
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S 6
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1 4173.5110000 0.0018348
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2 627.4579000 0.0139950
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3 142.9021000 0.0685870
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4 40.2343300 0.2322410
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5 12.8202100 0.4690700
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6 4.3904370 0.3604550
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S 3
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1 11.6263580 -0.1149610
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2 2.7162800 -0.1691180
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3 0.7722180 1.1458520
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S 1
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1 0.2120313 1.0000000
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P 3
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1 11.6263580 0.0675800
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2 2.7162800 0.3239070
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3 0.7722180 0.7408950
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P 1
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1 0.2120313 1.0000000
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D 1
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1 3.65200 1.000000
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D 1
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1 0.91300 1.000000
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D 1
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1 0.22825 1.000000
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F 1
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1 1.00000 1.000000
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OXYGEN
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S 6
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1 5484.6717000 0.0018311
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2 825.2349500 0.0139501
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3 188.0469600 0.0684451
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4 52.9645000 0.2327143
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5 16.8975700 0.4701930
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6 5.7996353 0.3585209
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S 3
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1 15.5396160 -0.1107775
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2 3.5999336 -0.1480263
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3 1.0137618 1.1307670
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S 1
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1 0.2700058 1.0000000
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P 3
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1 15.5396160 0.0708743
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2 3.5999336 0.3397528
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3 1.0137618 0.7271586
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P 1
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1 0.2700058 1.0000000
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D 1
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1 5.16000 1.000000
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D 1
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1 1.29200 1.000000
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D 1
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1 0.32250 1.000000
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F 1
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1 1.40000 1.000000
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FLUORINE
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S 6
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1 7001.7130900 0.0018196169
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2 1051.3660900 0.0139160796
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3 239.2856900 0.0684053245
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4 67.3974453 0.233185760
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5 21.5199573 0.471267439
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6 7.40310130 0.356618546
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S 3
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1 20.8479528 -0.108506975
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2 4.80830834 -0.146451658
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3 1.34406986 1.128688580
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S 1
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1 0.358151393 1.0000000
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P 3
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1 20.8479528 0.0716287243
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2 4.80830834 0.3459121030
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3 1.34406986 0.7224699570
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P 1
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1 0.358151393 1.0000000
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D 1
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1 7.0000 1.000000
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D 1
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1 1.7500 1.000000
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D 1
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1 0.43750 1.000000
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F 1
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1 1.85000 1.000000
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NEON
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S 6
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1 8425.8515300 0.0018843481
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2 1268.5194000 0.0143368994
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3 289.6214140 0.0701096233
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4 81.8590040 0.2373732660
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5 26.2515079 0.4730071260
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6 9.09472051 0.3484012410
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S 3
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1 26.5321310 -0.107118287
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2 6.10175501 -0.146163821
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3 1.69627153 1.127773500
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S 1
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1 0.44581870 1.0000000
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P 3
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1 26.5321310 0.0719095885
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2 6.10175501 0.3495133720
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3 1.69627153 0.7199405120
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P 1
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1 0.44581870 1.0000000
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D 1
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1 9.2160 1.000000
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D 1
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1 2.3040 1.000000
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D 1
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1 0.5760 1.000000
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F 1
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1 2.50000 1.000000
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SODIUM
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S 6
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1 9993.2000000 0.0019377
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2 1499.8900000 0.0148070
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3 341.9510000 0.0727060
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4 94.6797000 0.2526290
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5 29.7345000 0.4932420
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6 10.0063000 0.3131690
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S 6
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1 150.9630000 -0.0035421
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2 35.5878000 -0.0439590
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3 11.1683000 -0.1097521
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4 3.9020100 0.1873980
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5 1.3817700 0.6466990
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6 0.4663820 0.3060580
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S 3
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1 0.4979660 -0.2485030
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2 0.0843530 -0.1317040
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3 0.0666350 1.2335200
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S 1
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1 0.0259544 1.0000000
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P 6
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1 150.9630000 0.0050017
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2 35.5878000 0.0355110
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3 11.1683000 0.1428250
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4 3.9020100 0.3386200
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5 1.3817700 0.4515790
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6 0.4663820 0.2732710
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P 3
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1 0.4979660 -0.0230230
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2 0.0843530 0.9503590
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3 0.0666350 0.0598580
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P 1
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1 0.0259544 1.0000000
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D 1
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1 0.7000 1.000000
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D 1
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1 0.1750 1.000000
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D 1
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1 0.04375 1.000000
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F 1
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1 0.15000 1.000000
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MAGNESIUM
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S 6
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1 11722.8000000 0.0019778
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2 1759.9300000 0.0151140
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3 400.8460000 0.0739110
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4 112.8070000 0.2491910
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5 35.9997000 0.4879280
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6 12.1828000 0.3196620
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S 6
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1 189.1800000 -0.0032372
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2 45.2119000 -0.0410080
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3 14.3563000 -0.1126000
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4 5.1388600 0.1486330
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5 1.9065200 0.6164970
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6 0.7058870 0.3648290
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S 3
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1 0.9293400 -0.2122900
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2 0.2690350 -0.1079850
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3 0.1173790 1.1758400
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S 1
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1 0.0421061 1.0000000
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P 6
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1 189.1800000 0.0049281
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2 45.2119000 0.0349890
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3 14.3563000 0.1407250
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4 5.1388600 0.3336420
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5 1.9065200 0.4449400
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6 0.7058870 0.2692540
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P 3
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1 0.9293400 -0.0224190
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2 0.2690350 0.1922700
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3 0.1173790 0.8461810
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P 1
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1 0.0421061 1.0000000
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D 1
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1 0.7000 1.000000
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D 1
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1 0.1750 1.000000
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D 1
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1 0.04375 1.000000
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F 1
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1 0.20000 1.000000
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ALUMINUM
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S 6
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1 13983.1000000 0.00194267
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2 2098.7500000 0.0148599
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3 477.7050000 0.0728494
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4 134.3600000 0.2468300
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5 42.8709000 0.4872580
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6 14.5189000 0.3234960
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S 6
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1 239.6680000 -0.00292619
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2 57.4419000 -0.0374080
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3 18.2859000 -0.1144870
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4 6.5991400 0.1156350
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5 2.4904900 0.6125950
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6 0.9445400 0.3937990
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S 3
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1 1.2779000 -0.2276060
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2 0.3975900 0.00144583
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3 0.1600950 1.0927900
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S 1
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1 0.0556577 1.0000000
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P 6
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1 239.6680000 0.00460285
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2 57.4419000 0.0331990
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3 18.2859000 0.1362820
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4 6.5991400 0.3304760
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5 2.4904900 0.4491460
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6 0.9445400 0.2657040
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P 3
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1 1.2779000 -0.0175130
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2 0.3975900 0.2445330
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3 0.1600950 0.8049340
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P 1
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1 0.0556577 1.0000000
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D 1
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1 1.3000 1.000000
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D 1
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1 0.3250 1.000000
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D 1
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1 0.08125 1.000000
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F 1
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1 0.25000 1.000000
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SILICON
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S 6
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1 16115.9000000 0.00195948
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2 2425.5800000 0.01492880
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3 553.8670000 0.07284780
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4 156.3400000 0.24613000
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5 50.0683000 0.48591400
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6 17.0178000 0.32500200
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S 6
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1 292.7180000 -0.00278094
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2 69.8731000 -0.03571460
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3 22.3363000 -0.11498500
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4 8.1503900 0.09356340
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5 3.1345800 0.60301700
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6 1.2254300 0.41895900
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S 3
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1 1.7273800 -0.24463000
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2 0.5729220 0.00431572
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3 0.2221920 1.09818000
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S 1
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1 0.0778369 1.00000000
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P 6
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1 292.7180000 0.00443826
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2 69.8731000 0.03266790
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3 22.3363000 0.13472100
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4 8.1503900 0.32867800
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5 3.1345800 0.44964000
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6 1.2254300 0.26137200
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P 3
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1 1.7273800 -0.01779510
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2 0.5729220 0.25353900
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3 0.2221920 0.80066900
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P 1
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1 0.0778369 1.00000000
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D 1
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1 1.8000 1.000000
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D 1
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1 0.4500 1.000000
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D 1
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1 0.1125 1.000000
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F 1
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1 0.32000 1.000000
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PHOSPHORUS
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S 6
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1 19413.3000000 0.0018516
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2 2909.4200000 0.0142062
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3 661.3640000 0.0699995
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4 185.7590000 0.2400790
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5 59.1943000 0.4847620
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6 20.0310000 0.3352000
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S 6
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1 339.4780000 -0.00278217
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2 81.0101000 -0.0360499
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3 25.8780000 -0.1166310
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4 9.4522100 0.0968328
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5 3.6656600 0.6144180
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6 1.4674600 0.4037980
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S 3
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1 2.1562300 -0.2529230
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2 0.7489970 0.0328517
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3 0.2831450 1.0812500
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S 1
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1 0.0998317 1.0000000
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P 6
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1 339.4780000 0.00456462
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2 81.0101000 0.03369360
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3 25.8780000 0.13975500
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4 9.4522100 0.33936200
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5 3.6656600 0.45092100
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6 1.4674600 0.23858600
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P 3
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1 2.1562300 -0.01776530
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2 0.7489970 0.27405800
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3 0.2831450 0.78542100
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P 1
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1 0.0998317 1.00000000
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D 1
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1 2.2000 1.000000
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D 1
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1 0.5500 1.000000
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D 1
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1 0.1375 1.000000
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F 1
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1 0.45000 1.000000
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SULFUR
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S 6
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1 21917.1000000 0.0018690
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2 3301.4900000 0.0142300
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3 754.1460000 0.0696960
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4 212.7110000 0.2384870
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5 67.9896000 0.4833070
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6 23.0515000 0.3380740
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S 6
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1 423.7350000 -0.0023767
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2 100.7100000 -0.0316930
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3 32.1599000 -0.1133170
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4 11.8079000 0.0560900
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5 4.6311000 0.5922550
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6 1.8702500 0.4550060
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S 3
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1 2.6158400 -0.2503740
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2 0.9221670 0.0669570
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3 0.3412870 1.0545100
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S 1
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1 0.1171670 1.0000000
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P 6
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1 423.7350000 0.0040610
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2 100.7100000 0.0306810
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3 32.1599000 0.1304520
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4 11.8079000 0.3272050
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5 4.6311000 0.4528510
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6 1.8702500 0.2560420
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P 3
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|
1 2.6158400 -0.0145110
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2 0.9221670 0.3102630
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3 0.3412870 0.7544830
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P 1
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|
1 0.1171670 1.0000000
|
|
D 1
|
|
1 2.6000 1.000000
|
|
D 1
|
|
1 0.6500 1.000000
|
|
D 1
|
|
1 0.1625 1.000000
|
|
F 1
|
|
1 0.55000 1.000000
|
|
|
|
CHLORINE
|
|
S 6
|
|
1 25180.1000000 0.0018330
|
|
2 3780.3500000 0.0140340
|
|
3 860.4740000 0.0690970
|
|
4 242.1450000 0.2374520
|
|
5 77.3349000 0.4830340
|
|
6 26.2470000 0.3398560
|
|
S 6
|
|
1 491.7650000 -0.0022974
|
|
2 116.9840000 -0.0307140
|
|
3 37.4153000 -0.1125280
|
|
4 13.7834000 0.0450160
|
|
5 5.4521500 0.5893530
|
|
6 2.2258800 0.4652060
|
|
S 3
|
|
1 3.1864900 -0.2518300
|
|
2 1.1442700 0.0615890
|
|
3 0.4203770 1.0601800
|
|
S 1
|
|
1 0.1426570 1.0000000
|
|
P 6
|
|
1 491.7650000 0.0039894
|
|
2 116.9840000 0.0303180
|
|
3 37.4153000 0.1298800
|
|
4 13.7834000 0.3279510
|
|
5 5.4521500 0.4535270
|
|
6 2.2258800 0.2521540
|
|
P 3
|
|
1 3.1864900 -0.0142990
|
|
2 1.1442700 0.3235720
|
|
3 0.4203770 0.7435070
|
|
P 1
|
|
1 0.1426570 1.0000000
|
|
D 1
|
|
1 3.0000 1.000000
|
|
D 1
|
|
1 0.7500 1.000000
|
|
D 1
|
|
1 0.1875 1.000000
|
|
F 1
|
|
1 0.70000 1.000000
|
|
|
|
ARGON
|
|
S 6
|
|
1 28348.3000000 0.00182526
|
|
2 4257.6200000 0.01396860
|
|
3 969.8570000 0.06870730
|
|
4 273.2630000 0.23620400
|
|
5 87.3695000 0.48221400
|
|
6 29.6867000 0.34204300
|
|
S 6
|
|
1 575.8910000 -0.00215972
|
|
2 136.8160000 -0.02907750
|
|
3 43.8098000 -0.11082700
|
|
4 16.2094000 0.02769990
|
|
5 6.4608400 0.57761300
|
|
6 2.6511400 0.48868800
|
|
S 3
|
|
1 3.8602800 -0.2555920
|
|
2 1.4137300 0.0378066
|
|
3 0.5166460 1.0805600
|
|
S 1
|
|
1 0.1738880 1.0000000
|
|
P 6
|
|
1 575.8910000 0.00380665
|
|
2 136.8160000 0.02923050
|
|
3 43.8098000 0.12646700
|
|
4 16.2094000 0.32351000
|
|
5 6.4608400 0.45489600
|
|
6 2.6511400 0.25663000
|
|
P 3
|
|
1 3.8602800 -0.01591970
|
|
2 1.4137300 0.32464600
|
|
3 0.5166460 0.74399000
|
|
P 1
|
|
1 0.1738880 1.0000000
|
|
D 1
|
|
1 3.4000 1.000000
|
|
D 1
|
|
1 0.8500 1.000000
|
|
D 1
|
|
1 0.2125 1.000000
|
|
F 1
|
|
1 0.85000 1.000000
|
|
$END |