mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-30 15:15:38 +01:00
662 lines
24 KiB
Plaintext
662 lines
24 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: cc-pwCVDZ
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! Description: DZP Double Zeta + Polarization + Tight Core
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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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BORON
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S 9
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|
1 4570.0000000 0.0006960
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2 685.9000000 0.0053530
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3 156.5000000 0.0271340
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4 44.4700000 0.1013800
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5 14.4800000 0.2720550
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6 5.1310000 0.4484030
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7 1.8980000 0.2901230
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8 0.3329000 0.0143220
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9 0.1043000 -0.0034860
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S 9
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1 4570.0000000 -0.0001390
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2 685.9000000 -0.0010970
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3 156.5000000 -0.0054440
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4 44.4700000 -0.0219160
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5 14.4800000 -0.0597510
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6 5.1310000 -0.1387320
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7 1.8980000 -0.1314820
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8 0.3329000 0.5395260
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9 0.1043000 0.5807740
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S 1
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1 2.463000 1.000000
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S 1
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1 0.1043000 1.0000000
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P 4
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1 6.0010000 0.0354810
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2 1.2410000 0.1980720
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3 0.3364000 0.5052300
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4 0.0953800 0.4794990
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P 1
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|
1 4.566000 1.000000
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P 1
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1 0.0953800 1.0000000
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D 1
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1 0.3430000 1.0000000
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|
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CARBON
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S 9
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1 6665.0000000 0.0006920
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2 1000.0000000 0.0053290
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3 228.0000000 0.0270770
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4 64.7100000 0.1017180
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5 21.0600000 0.2747400
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6 7.4950000 0.4485640
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7 2.7970000 0.2850740
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8 0.5215000 0.0152040
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9 0.1596000 -0.0031910
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S 9
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1 6665.0000000 -0.0001460
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2 1000.0000000 -0.0011540
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3 228.0000000 -0.0057250
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4 64.7100000 -0.0233120
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5 21.0600000 -0.0639550
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6 7.4950000 -0.1499810
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7 2.7970000 -0.1272620
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8 0.5215000 0.5445290
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9 0.1596000 0.5804960
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S 1
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1 3.339000 1.000000
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S 1
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1 0.1596000 1.0000000
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P 4
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1 9.4390000 0.0381090
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2 2.0020000 0.2094800
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3 0.5456000 0.5085570
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4 0.1517000 0.4688420
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P 1
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1 7.235000 1.000000
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P 1
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1 0.1517000 1.0000000
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D 1
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1 0.5500000 1.0000000
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NITROGEN
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S 9
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1 9046.0000000 0.0007000
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2 1357.0000000 0.0053890
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3 309.3000000 0.0274060
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4 87.7300000 0.1032070
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5 28.5600000 0.2787230
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6 10.2100000 0.4485400
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7 3.8380000 0.2782380
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8 0.7466000 0.0154400
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9 0.2248000 -0.0028640
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S 9
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1 9046.0000000 -0.0001530
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2 1357.0000000 -0.0012080
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3 309.3000000 -0.0059920
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4 87.7300000 -0.0245440
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5 28.5600000 -0.0674590
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6 10.2100000 -0.1580780
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7 3.8380000 -0.1218310
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8 0.7466000 0.5490030
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9 0.2248000 0.5788150
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S 1
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1 4.320000 1.000000
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S 1
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1 0.2248000 1.0000000
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P 4
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1 13.5500000 0.0399190
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2 2.9170000 0.2171690
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3 0.7973000 0.5103190
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4 0.2185000 0.4622140
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P 1
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1 10.23900 1.000000
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P 1
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1 0.2185000 1.0000000
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D 1
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1 0.8170000 1.0000000
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OXYGEN
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S 9
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1 11720.0000000 0.0007100
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2 1759.0000000 0.0054700
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3 400.8000000 0.0278370
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4 113.7000000 0.1048000
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5 37.0300000 0.2830620
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6 13.2700000 0.4487190
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7 5.0250000 0.2709520
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8 1.0130000 0.0154580
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9 0.3023000 -0.0025850
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S 9
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1 11720.0000000 -0.0001600
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2 1759.0000000 -0.0012630
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3 400.8000000 -0.0062670
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4 113.7000000 -0.0257160
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5 37.0300000 -0.0709240
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6 13.2700000 -0.1654110
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7 5.0250000 -0.1169550
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8 1.0130000 0.5573680
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9 0.3023000 0.5727590
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S 1
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1 5.459000 1.000000
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S 1
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1 0.3023000 1.0000000
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P 4
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1 17.7000000 0.0430180
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2 3.8540000 0.2289130
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3 1.0460000 0.5087280
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4 0.2753000 0.4605310
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P 1
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1 13.32000 1.000000
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P 1
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1 0.2753000 1.0000000
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D 1
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1 1.1850000 1.0000000
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FLUORINE
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S 9
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1 14710.0000000 0.0007210
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2 2207.0000000 0.0055530
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3 502.8000000 0.0282670
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4 142.6000000 0.1064440
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5 46.4700000 0.2868140
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6 16.7000000 0.4486410
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7 6.3560000 0.2647610
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8 1.3160000 0.0153330
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9 0.3897000 -0.0023320
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S 9
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1 14710.0000000 -0.0001650
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2 2207.0000000 -0.0013080
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3 502.8000000 -0.0064950
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4 142.6000000 -0.0266910
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5 46.4700000 -0.0736900
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6 16.7000000 -0.1707760
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7 6.3560000 -0.1123270
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8 1.3160000 0.5628140
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9 0.3897000 0.5687780
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S 1
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1 6.724000 1.000000
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S 1
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1 0.3897000 1.0000000
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P 4
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1 22.6700000 0.0448780
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2 4.9770000 0.2357180
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3 1.3470000 0.5085210
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4 0.3471000 0.4581200
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P 1
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1 16.80300 1.000000
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P 1
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1 0.3471000 1.0000000
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D 1
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1 1.6400000 1.0000000
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NEON
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S 9
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1 17880.0000000 0.0007380
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2 2683.0000000 0.0056770
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3 611.5000000 0.0288830
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4 173.5000000 0.1085400
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5 56.6400000 0.2909070
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6 20.4200000 0.4483240
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7 7.8100000 0.2580260
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8 1.6530000 0.0150630
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9 0.4869000 -0.0021000
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S 9
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1 17880.0000000 -0.0001720
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2 2683.0000000 -0.0013570
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3 611.5000000 -0.0067370
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4 173.5000000 -0.0276630
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5 56.6400000 -0.0762080
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6 20.4200000 -0.1752270
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7 7.8100000 -0.1070380
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8 1.6530000 0.5670500
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9 0.4869000 0.5652160
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S 1
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1 8.116000 1.000000
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S 1
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1 0.4869000 1.0000000
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P 4
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1 28.3900000 0.0460870
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2 6.2700000 0.2401810
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3 1.6950000 0.5087440
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4 0.4317000 0.4556600
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P 1
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|
1 20.65800 1.000000
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P 1
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1 0.4317000 1.0000000
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D 1
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1 2.2020000 1.0000000
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ALUMINUM
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S 12
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|
1 64150.0000000 0.290250E-03
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2 9617.0000000 0.225064E-02
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3 2189.0000000 0.116459E-01
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4 620.5000000 0.467377E-01
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5 202.7000000 0.146299E+00
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6 73.1500000 0.330283E+00
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7 28.5500000 0.415861E+00
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8 11.7700000 0.189253E+00
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9 3.3000000 0.115889E-01
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10 1.1730000 -0.128385E-02
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11 0.1752000 0.425883E-03
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12 0.0647300 -0.199280E-03
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S 12
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|
1 64150.0000000 -0.758048E-04
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|
2 9617.0000000 -0.581791E-03
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3 2189.0000000 -0.308113E-02
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4 620.5000000 -0.123112E-01
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5 202.7000000 -0.419781E-01
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6 73.1500000 -0.103371E+00
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7 28.5500000 -0.196308E+00
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8 11.7700000 -0.830002E-01
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9 3.3000000 0.541040E+00
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10 1.1730000 0.578796E+00
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11 0.1752000 0.288147E-01
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12 0.0647300 -0.953795E-02
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S 12
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1 64150.0000000 0.175078E-04
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2 9617.0000000 0.134208E-03
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3 2189.0000000 0.712442E-03
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4 620.5000000 0.284330E-02
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5 202.7000000 0.976842E-02
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6 73.1500000 0.241850E-01
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7 28.5500000 0.474993E-01
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8 11.7700000 0.203621E-01
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9 3.3000000 -0.158788E+00
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10 1.1730000 -0.311694E+00
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11 0.1752000 0.620147E+00
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12 0.0647300 0.520943E+00
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S 1
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1 3.599000 1.000000
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S 1
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1 0.0647300 1.0000000
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P 8
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1 258.8000000 0.406847E-02
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2 60.8900000 0.306815E-01
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3 19.1400000 0.129149E+00
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4 6.8810000 0.320831E+00
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5 2.5740000 0.453815E+00
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6 0.9572000 0.275066E+00
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7 0.2099000 0.190807E-01
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8 0.0598600 -0.312848E-02
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P 8
|
|
1 258.8000000 -0.748053E-03
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|
2 60.8900000 -0.545796E-02
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3 19.1400000 -0.245371E-01
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4 6.8810000 -0.582138E-01
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5 2.5740000 -0.983756E-01
|
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6 0.9572000 -0.260064E-01
|
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7 0.2099000 0.464020E+00
|
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8 0.0598600 0.648870E+00
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P 1
|
|
1 0.928000 1.000000
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|
P 1
|
|
1 0.0598600 1.0000000
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D 1
|
|
1 1.792000 1.000000
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D 1
|
|
1 0.1890000 1.0000000
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|
|
|
SILICON
|
|
S 12
|
|
1 78860.0000000 0.270443E-03
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|
2 11820.0000000 0.209717E-02
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|
3 2692.0000000 0.108506E-01
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|
4 763.4000000 0.436754E-01
|
|
5 249.6000000 0.137653E+00
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|
6 90.2800000 0.316644E+00
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7 35.2900000 0.418581E+00
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8 14.5100000 0.210212E+00
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9 4.0530000 0.144952E-01
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|
10 1.4820000 -0.203590E-02
|
|
11 0.2517000 0.624186E-03
|
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12 0.0924300 -0.282872E-03
|
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S 12
|
|
1 78860.0000000 -0.723177E-04
|
|
2 11820.0000000 -0.555116E-03
|
|
3 2692.0000000 -0.293805E-02
|
|
4 763.4000000 -0.117687E-01
|
|
5 249.6000000 -0.402907E-01
|
|
6 90.2800000 -0.100609E+00
|
|
7 35.2900000 -0.196528E+00
|
|
8 14.5100000 -0.102382E+00
|
|
9 4.0530000 0.527190E+00
|
|
10 1.4820000 0.593251E+00
|
|
11 0.2517000 0.332652E-01
|
|
12 0.0924300 -0.973662E-02
|
|
S 12
|
|
1 78860.0000000 0.185113E-04
|
|
2 11820.0000000 0.142236E-03
|
|
3 2692.0000000 0.752185E-03
|
|
4 763.4000000 0.302279E-02
|
|
5 249.6000000 0.103677E-01
|
|
6 90.2800000 0.262563E-01
|
|
7 35.2900000 0.523989E-01
|
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8 14.5100000 0.290959E-01
|
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9 4.0530000 -0.178003E+00
|
|
10 1.4820000 -0.346874E+00
|
|
11 0.2517000 0.623020E+00
|
|
12 0.0924300 0.537712E+00
|
|
S 1
|
|
1 4.499000 1.000000
|
|
S 1
|
|
1 0.0924300 1.0000000
|
|
P 8
|
|
1 315.9000000 0.392656E-02
|
|
2 74.4200000 0.298811E-01
|
|
3 23.4800000 0.127212E+00
|
|
4 8.4880000 0.320943E+00
|
|
5 3.2170000 0.455429E+00
|
|
6 1.2290000 0.268563E+00
|
|
7 0.2964000 0.188336E-01
|
|
8 0.0876800 -0.262431E-02
|
|
P 8
|
|
1 315.9000000 -0.858302E-03
|
|
2 74.4200000 -0.630328E-02
|
|
3 23.4800000 -0.288255E-01
|
|
4 8.4880000 -0.694560E-01
|
|
5 3.2170000 -0.119493E+00
|
|
6 1.2290000 -0.199581E-01
|
|
7 0.2964000 0.510268E+00
|
|
8 0.0876800 0.600382E+00
|
|
P 1
|
|
1 1.388000 1.000000
|
|
P 1
|
|
1 0.0876800 1.0000000
|
|
D 1
|
|
1 2.277000 1.000000
|
|
D 1
|
|
1 0.2750000 1.0000000
|
|
|
|
PHOSPHORUS
|
|
S 12
|
|
1 94840.0000000 0.255509E-03
|
|
2 14220.0000000 0.198193E-02
|
|
3 3236.0000000 0.102760E-01
|
|
4 917.1000000 0.414823E-01
|
|
5 299.5000000 0.131984E+00
|
|
6 108.1000000 0.308662E+00
|
|
7 42.1800000 0.420647E+00
|
|
8 17.2800000 0.222878E+00
|
|
9 4.8580000 0.164035E-01
|
|
10 1.8180000 -0.254255E-02
|
|
11 0.3372000 0.748050E-03
|
|
12 0.1232000 -0.330963E-03
|
|
S 12
|
|
1 94840.0000000 -0.696939E-04
|
|
2 14220.0000000 -0.535266E-03
|
|
3 3236.0000000 -0.283709E-02
|
|
4 917.1000000 -0.113983E-01
|
|
5 299.5000000 -0.392929E-01
|
|
6 108.1000000 -0.996364E-01
|
|
7 42.1800000 -0.197983E+00
|
|
8 17.2800000 -0.114860E+00
|
|
9 4.8580000 0.518595E+00
|
|
10 1.8180000 0.601847E+00
|
|
11 0.3372000 0.368612E-01
|
|
12 0.1232000 -0.970759E-02
|
|
S 12
|
|
1 94840.0000000 0.191199E-04
|
|
2 14220.0000000 0.147223E-03
|
|
3 3236.0000000 0.777912E-03
|
|
4 917.1000000 0.314546E-02
|
|
5 299.5000000 0.108200E-01
|
|
6 108.1000000 0.279957E-01
|
|
7 42.1800000 0.563978E-01
|
|
8 17.2800000 0.358190E-01
|
|
9 4.8580000 -0.193387E+00
|
|
10 1.8180000 -0.372097E+00
|
|
11 0.3372000 0.624246E+00
|
|
12 0.1232000 0.551721E+00
|
|
S 1
|
|
1 5.474000 1.000000
|
|
S 1
|
|
1 0.1232000 1.0000000
|
|
P 8
|
|
1 370.5000000 0.395005E-02
|
|
2 87.3300000 0.302492E-01
|
|
3 27.5900000 0.129554E+00
|
|
4 10.0000000 0.327594E+00
|
|
5 3.8250000 0.456992E+00
|
|
6 1.4940000 0.253086E+00
|
|
7 0.3921000 0.168798E-01
|
|
8 0.1186000 -0.207093E-02
|
|
P 8
|
|
1 370.5000000 -0.959832E-03
|
|
2 87.3300000 -0.711177E-02
|
|
3 27.5900000 -0.327122E-01
|
|
4 10.0000000 -0.795784E-01
|
|
5 3.8250000 -0.135016E+00
|
|
6 1.4940000 -0.910585E-02
|
|
7 0.3921000 0.537802E+00
|
|
8 0.1186000 0.569066E+00
|
|
P 1
|
|
1 1.939000 1.000000
|
|
P 1
|
|
1 0.1186000 1.0000000
|
|
D 1
|
|
1 2.760000 1.000000
|
|
D 1
|
|
1 0.3730000 1.0000000
|
|
|
|
SULFUR
|
|
S 12
|
|
1 110800.0000000 0.247635E-03
|
|
2 16610.0000000 0.192026E-02
|
|
3 3781.0000000 0.996192E-02
|
|
4 1071.0000000 0.402975E-01
|
|
5 349.8000000 0.128604E+00
|
|
6 126.3000000 0.303480E+00
|
|
7 49.2600000 0.421432E+00
|
|
8 20.1600000 0.230781E+00
|
|
9 5.7200000 0.178971E-01
|
|
10 2.1820000 -0.297516E-02
|
|
11 0.4327000 0.849522E-03
|
|
12 0.1570000 -0.367936E-03
|
|
S 12
|
|
1 110800.0000000 -0.687039E-04
|
|
2 16610.0000000 -0.527681E-03
|
|
3 3781.0000000 -0.279671E-02
|
|
4 1071.0000000 -0.112651E-01
|
|
5 349.8000000 -0.388834E-01
|
|
6 126.3000000 -0.995025E-01
|
|
7 49.2600000 -0.199740E+00
|
|
8 20.1600000 -0.123360E+00
|
|
9 5.7200000 0.513194E+00
|
|
10 2.1820000 0.607120E+00
|
|
11 0.4327000 0.396753E-01
|
|
12 0.1570000 -0.946864E-02
|
|
S 12
|
|
1 110800.0000000 0.199077E-04
|
|
2 16610.0000000 0.153483E-03
|
|
3 3781.0000000 0.809503E-03
|
|
4 1071.0000000 0.328974E-02
|
|
5 349.8000000 0.112967E-01
|
|
6 126.3000000 0.296385E-01
|
|
7 49.2600000 0.599851E-01
|
|
8 20.1600000 0.413248E-01
|
|
9 5.7200000 -0.207474E+00
|
|
10 2.1820000 -0.392889E+00
|
|
11 0.4327000 0.632840E+00
|
|
12 0.1570000 0.556924E+00
|
|
S 1
|
|
1 6.501000 1.000000
|
|
S 1
|
|
1 0.1570000 1.0000000
|
|
P 8
|
|
1 399.7000000 0.447541E-02
|
|
2 94.1900000 0.341708E-01
|
|
3 29.7500000 0.144250E+00
|
|
4 10.7700000 0.353928E+00
|
|
5 4.1190000 0.459085E+00
|
|
6 1.6250000 0.206383E+00
|
|
7 0.4726000 0.102141E-01
|
|
8 0.1407000 -0.603122E-04
|
|
P 8
|
|
1 399.7000000 -0.116251E-02
|
|
2 94.1900000 -0.865664E-02
|
|
3 29.7500000 -0.390886E-01
|
|
4 10.7700000 -0.934625E-01
|
|
5 4.1190000 -0.147994E+00
|
|
6 1.6250000 0.301904E-01
|
|
7 0.4726000 0.561573E+00
|
|
8 0.1407000 0.534776E+00
|
|
P 1
|
|
1 2.503000 1.000000
|
|
P 1
|
|
1 0.1407000 1.0000000
|
|
D 1
|
|
1 3.211000 1.000000
|
|
D 1
|
|
1 0.4790000 1.0000000
|
|
|
|
CHLORINE
|
|
S 12
|
|
1 127900.0000000 0.241153E-03
|
|
2 19170.0000000 0.187095E-02
|
|
3 4363.0000000 0.970827E-02
|
|
4 1236.0000000 0.393153E-01
|
|
5 403.6000000 0.125932E+00
|
|
6 145.7000000 0.299341E+00
|
|
7 56.8100000 0.421886E+00
|
|
8 23.2300000 0.237201E+00
|
|
9 6.6440000 0.191531E-01
|
|
10 2.5750000 -0.334792E-02
|
|
11 0.5371000 0.929883E-03
|
|
12 0.1938000 -0.396379E-03
|
|
S 12
|
|
1 127900.0000000 -0.678922E-04
|
|
2 19170.0000000 -0.521836E-03
|
|
3 4363.0000000 -0.276513E-02
|
|
4 1236.0000000 -0.111537E-01
|
|
5 403.6000000 -0.385919E-01
|
|
6 145.7000000 -0.994848E-01
|
|
7 56.8100000 -0.201392E+00
|
|
8 23.2300000 -0.130313E+00
|
|
9 6.6440000 0.509443E+00
|
|
10 2.5750000 0.610725E+00
|
|
11 0.5371000 0.421549E-01
|
|
12 0.1938000 -0.923427E-02
|
|
S 12
|
|
1 127900.0000000 0.204986E-04
|
|
2 19170.0000000 0.158298E-03
|
|
3 4363.0000000 0.833639E-03
|
|
4 1236.0000000 0.339880E-02
|
|
5 403.6000000 0.116738E-01
|
|
6 145.7000000 0.309622E-01
|
|
7 56.8100000 0.629533E-01
|
|
8 23.2300000 0.460257E-01
|
|
9 6.6440000 -0.219312E+00
|
|
10 2.5750000 -0.408773E+00
|
|
11 0.5371000 0.638465E+00
|
|
12 0.1938000 0.562362E+00
|
|
S 1
|
|
1 7.591000 1.000000
|
|
S 1
|
|
1 0.1938000 1.0000000
|
|
P 8
|
|
1 417.6000000 0.525982E-02
|
|
2 98.3300000 0.398332E-01
|
|
3 31.0400000 0.164655E+00
|
|
4 11.1900000 0.387322E+00
|
|
5 4.2490000 0.457072E+00
|
|
6 1.6240000 0.151636E+00
|
|
7 0.5322000 0.181615E-02
|
|
8 0.1620000 0.188296E-02
|
|
P 8
|
|
1 417.6000000 -0.143570E-02
|
|
2 98.3300000 -0.107796E-01
|
|
3 31.0400000 -0.470075E-01
|
|
4 11.1900000 -0.111030E+00
|
|
5 4.2490000 -0.153275E+00
|
|
6 1.6240000 0.894609E-01
|
|
7 0.5322000 0.579444E+00
|
|
8 0.1620000 0.483272E+00
|
|
P 1
|
|
1 3.092000 1.000000
|
|
P 1
|
|
1 0.1620000 1.0000000
|
|
D 1
|
|
1 3.701000 1.000000
|
|
D 1
|
|
1 0.6000000 1.0000000
|
|
|
|
ARGON
|
|
S 12
|
|
1 145700.0000000 0.236700E-03
|
|
2 21840.0000000 0.183523E-02
|
|
3 4972.0000000 0.952860E-02
|
|
4 1408.0000000 0.386283E-01
|
|
5 459.7000000 0.124081E+00
|
|
6 165.9000000 0.296471E+00
|
|
7 64.6900000 0.422068E+00
|
|
8 26.4400000 0.241711E+00
|
|
9 7.6280000 0.200509E-01
|
|
10 2.9960000 -0.361000E-02
|
|
11 0.6504000 0.975607E-03
|
|
12 0.2337000 -0.411316E-03
|
|
S 12
|
|
1 145700.0000000 -0.674910E-04
|
|
2 21840.0000000 -0.518522E-03
|
|
3 4972.0000000 -0.274825E-02
|
|
4 1408.0000000 -0.111007E-01
|
|
5 459.7000000 -0.384820E-01
|
|
6 165.9000000 -0.997599E-01
|
|
7 64.6900000 -0.203088E+00
|
|
8 26.4400000 -0.135608E+00
|
|
9 7.6280000 0.507195E+00
|
|
10 2.9960000 0.612898E+00
|
|
11 0.6504000 0.442968E-01
|
|
12 0.2337000 -0.899278E-02
|
|
S 12
|
|
1 145700.0000000 0.210457E-04
|
|
2 21840.0000000 0.162565E-03
|
|
3 4972.0000000 0.855463E-03
|
|
4 1408.0000000 0.349745E-02
|
|
5 459.7000000 0.120156E-01
|
|
6 165.9000000 0.321368E-01
|
|
7 64.6900000 0.655279E-01
|
|
8 26.4400000 0.499370E-01
|
|
9 7.6280000 -0.229769E+00
|
|
10 2.9960000 -0.421006E+00
|
|
11 0.6504000 0.642331E+00
|
|
12 0.2337000 0.567540E+00
|
|
S 1
|
|
1 8.742000 1.000000
|
|
S 1
|
|
1 0.2337000 1.0000000
|
|
P 8
|
|
1 453.7000000 0.570555E-02
|
|
2 106.8000000 0.430460E-01
|
|
3 33.7300000 0.176591E+00
|
|
4 12.1300000 0.406863E+00
|
|
5 4.5940000 0.452549E+00
|
|
6 1.6780000 0.122801E+00
|
|
7 0.5909000 -0.445996E-02
|
|
8 0.1852000 0.205225E-02
|
|
P 8
|
|
1 453.7000000 -0.160655E-02
|
|
2 106.8000000 -0.121714E-01
|
|
3 33.7300000 -0.520789E-01
|
|
4 12.1300000 -0.123737E+00
|
|
5 4.5940000 -0.151619E+00
|
|
6 1.6780000 0.142425E+00
|
|
7 0.5909000 0.584501E+00
|
|
8 0.1852000 0.437540E+00
|
|
P 1
|
|
1 3.711000 1.000000
|
|
P 1
|
|
1 0.1852000 1.0000000
|
|
D 1
|
|
1 4.251000 1.000000
|
|
D 1
|
|
1 0.7380000 1.0000000
|
|
$END |