mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 01:13:38 +01:00
435 lines
13 KiB
Plaintext
435 lines
13 KiB
Plaintext
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!----------------------------------------------------------------------
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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: d-aug-cc-pVTZ
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! Description: VTZ2PD Valence Triple Zeta + Polarization + Diffuse
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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 5
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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4 0.3258000 0.5039030
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5 0.1027000 0.3834210
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S 1
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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S 1
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1 0.0252600 1.0000000
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S 1
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1 0.00621 1.000000
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P 1
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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P 1
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1 0.1020000 1.0000000
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P 1
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1 0.0268 1.000000
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D 1
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1 1.0570000 1.0000000
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D 1
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1 0.2470000 1.0000000
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D 1
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1 0.0577 1.000000
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HELIUM
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S 6
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1 234.0000000 0.0025870
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2 35.1600000 0.0195330
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3 7.9890000 0.0909980
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4 2.2120000 0.2720500
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5 0.6669000 0.4780650
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6 0.2089000 0.3077370
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S 1
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1 0.6669000 1.0000000
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S 1
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1 0.2089000 1.0000000
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S 1
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1 0.0513800 1.0000000
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S 1
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1 0.0126 1.000000
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P 1
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1 3.0440000 1.0000000
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P 1
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1 0.7580000 1.0000000
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P 1
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1 0.1993000 1.0000000
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P 1
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1 0.0524 1.000000
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D 1
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1 1.9650000 1.0000000
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D 1
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1 0.4592000 1.0000000
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D 1
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1 0.1070 1.000000
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BORON
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S 10
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1 5473.0000000 0.0005550
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2 820.9000000 0.0042910
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3 186.8000000 0.0219490
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4 52.8300000 0.0844410
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5 17.0800000 0.2385570
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6 5.9990000 0.4350720
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7 2.2080000 0.3419550
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8 0.5879000 0.0368560
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9 0.2415000 -0.0095450
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10 0.0861000 0.0023680
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S 10
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1 5473.0000000 -0.0001120
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2 820.9000000 -0.0008680
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3 186.8000000 -0.0044840
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4 52.8300000 -0.0176830
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5 17.0800000 -0.0536390
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6 5.9990000 -0.1190050
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7 2.2080000 -0.1658240
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8 0.5879000 0.1201070
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9 0.2415000 0.5959810
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10 0.0861000 0.4110210
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S 1
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1 0.5879000 1.0000000
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S 1
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1 0.0861000 1.0000000
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S 1
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1 0.0291400 1.0000000
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S 1
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1 0.00986 1.000000
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P 5
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1 12.0500000 0.0131180
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2 2.6130000 0.0798960
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3 0.7475000 0.2772750
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4 0.2385000 0.5042700
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5 0.0769800 0.3536800
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P 1
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1 0.2385000 1.0000000
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P 1
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1 0.0769800 1.0000000
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P 1
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1 0.0209600 1.0000000
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P 1
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1 0.00571 1.000000
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D 1
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1 0.6610000 1.0000000
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D 1
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1 0.1990000 1.0000000
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D 1
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1 0.0604000 1.0000000
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D 1
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1 0.0183 1.000000
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F 1
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1 0.4900000 1.0000000
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F 1
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1 0.1630000 1.0000000
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F 1
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1 0.0542 1.000000
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CARBON
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S 10
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1 8236.0000000 0.0005310
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2 1235.0000000 0.0041080
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3 280.8000000 0.0210870
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4 79.2700000 0.0818530
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5 25.5900000 0.2348170
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6 8.9970000 0.4344010
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7 3.3190000 0.3461290
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8 0.9059000 0.0393780
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9 0.3643000 -0.0089830
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10 0.1285000 0.0023850
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S 10
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1 8236.0000000 -0.0001130
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2 1235.0000000 -0.0008780
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3 280.8000000 -0.0045400
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4 79.2700000 -0.0181330
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5 25.5900000 -0.0557600
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6 8.9970000 -0.1268950
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7 3.3190000 -0.1703520
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8 0.9059000 0.1403820
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9 0.3643000 0.5986840
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10 0.1285000 0.3953890
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S 1
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1 0.9059000 1.0000000
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S 1
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1 0.1285000 1.0000000
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S 1
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1 0.0440200 1.0000000
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S 1
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1 0.0151 1.000000
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P 5
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1 18.7100000 0.0140310
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2 4.1330000 0.0868660
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3 1.2000000 0.2902160
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4 0.3827000 0.5010080
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5 0.1209000 0.3434060
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P 1
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1 0.3827000 1.0000000
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P 1
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1 0.1209000 1.0000000
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P 1
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1 0.0356900 1.0000000
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P 1
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1 0.0105 1.000000
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D 1
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1 1.0970000 1.0000000
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D 1
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1 0.3180000 1.0000000
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D 1
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1 0.1000000 1.0000000
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D 1
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1 0.0314 1.000000
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F 1
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1 0.7610000 1.0000000
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F 1
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1 0.2680000 1.0000000
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F 1
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1 0.0944 1.000000
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NITROGEN
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S 10
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1 11420.0000000 0.0005230
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2 1712.0000000 0.0040450
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3 389.3000000 0.0207750
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4 110.0000000 0.0807270
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5 35.5700000 0.2330740
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6 12.5400000 0.4335010
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7 4.6440000 0.3474720
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8 1.2930000 0.0412620
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9 0.5118000 -0.0085080
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10 0.1787000 0.0023840
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S 10
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1 11420.0000000 -0.0001150
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2 1712.0000000 -0.0008950
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3 389.3000000 -0.0046240
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4 110.0000000 -0.0185280
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5 35.5700000 -0.0573390
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6 12.5400000 -0.1320760
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7 4.6440000 -0.1725100
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8 1.2930000 0.1518140
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9 0.5118000 0.5999440
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10 0.1787000 0.3874620
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S 1
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1 1.2930000 1.0000000
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S 1
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1 0.1787000 1.0000000
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S 1
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1 0.0576000 1.0000000
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S 1
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1 0.0186 1.000000
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P 5
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1 26.6300000 0.0146700
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2 5.9480000 0.0917640
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3 1.7420000 0.2986830
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4 0.5550000 0.4984870
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5 0.1725000 0.3370230
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P 1
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1 0.5550000 1.0000000
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P 1
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1 0.1725000 1.0000000
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P 1
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1 0.0491000 1.0000000
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P 1
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1 0.0140 1.000000
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D 1
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1 1.6540000 1.0000000
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D 1
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1 0.4690000 1.0000000
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D 1
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1 0.1510000 1.0000000
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D 1
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1 0.0486 1.000000
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F 1
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1 1.0930000 1.0000000
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F 1
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1 0.3640000 1.0000000
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F 1
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1 0.1210 1.000000
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OXYGEN
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S 10
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1 15330.0000000 0.0005080
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2 2299.0000000 0.0039290
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3 522.4000000 0.0202430
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4 147.3000000 0.0791810
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5 47.5500000 0.2306870
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6 16.7600000 0.4331180
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7 6.2070000 0.3502600
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8 1.7520000 0.0427280
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9 0.6882000 -0.0081540
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10 0.2384000 0.0023810
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S 10
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1 15330.0000000 -0.0001150
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2 2299.0000000 -0.0008950
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|
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3 522.4000000 -0.0046360
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4 147.3000000 -0.0187240
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5 47.5500000 -0.0584630
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6 16.7600000 -0.1364630
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7 6.2070000 -0.1757400
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8 1.7520000 0.1609340
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9 0.6882000 0.6034180
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10 0.2384000 0.3787650
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S 1
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1 1.7520000 1.0000000
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S 1
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1 0.2384000 1.0000000
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S 1
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1 0.0737600 1.0000000
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S 1
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1 0.0228 1.000000
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P 5
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1 34.4600000 0.0159280
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2 7.7490000 0.0997400
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3 2.2800000 0.3104920
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4 0.7156000 0.4910260
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5 0.2140000 0.3363370
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P 1
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|
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1 0.7156000 1.0000000
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|
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P 1
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|
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1 0.2140000 1.0000000
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|
|
P 1
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|
|
1 0.0597400 1.0000000
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|
|
P 1
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|
|
1 0.0167 1.000000
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|
|
D 1
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|
|
1 2.3140000 1.0000000
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|
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D 1
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|
|
1 0.6450000 1.0000000
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|
|
D 1
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||
|
|
1 0.2140000 1.0000000
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||
|
|
D 1
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||
|
|
1 0.0710 1.000000
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||
|
|
F 1
|
||
|
|
1 1.4280000 1.0000000
|
||
|
|
F 1
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||
|
|
1 0.5000000 1.0000000
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|
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F 1
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1 0.1750 1.000000
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|
|
FLUORINE
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|
|
S 10
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||
|
|
1 19500.0000000 0.0005070
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|
|
2 2923.0000000 0.0039230
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||
|
|
3 664.5000000 0.0202000
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|
|
4 187.5000000 0.0790100
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||
|
|
5 60.6200000 0.2304390
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||
|
|
6 21.4200000 0.4328720
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||
|
|
7 7.9500000 0.3499640
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||
|
|
8 2.2570000 0.0432330
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|
|
9 0.8815000 -0.0078920
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||
|
|
10 0.3041000 0.0023840
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||
|
|
S 10
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||
|
|
1 19500.0000000 -0.0001170
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||
|
|
2 2923.0000000 -0.0009120
|
||
|
|
3 664.5000000 -0.0047170
|
||
|
|
4 187.5000000 -0.0190860
|
||
|
|
5 60.6200000 -0.0596550
|
||
|
|
6 21.4200000 -0.1400100
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||
|
|
7 7.9500000 -0.1767820
|
||
|
|
8 2.2570000 0.1716250
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||
|
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9 0.8815000 0.6050430
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||
|
|
10 0.3041000 0.3695120
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||
|
|
S 1
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||
|
|
1 2.2570000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3041000 1.0000000
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||
|
|
S 1
|
||
|
|
1 0.0915800 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0276 1.000000
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||
|
|
P 5
|
||
|
|
1 43.8800000 0.0166650
|
||
|
|
2 9.9260000 0.1044720
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||
|
|
3 2.9300000 0.3172600
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||
|
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4 0.9132000 0.4873430
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||
|
|
5 0.2672000 0.3346040
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||
|
|
P 1
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||
|
|
1 0.9132000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2672000 1.0000000
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||
|
|
P 1
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||
|
|
1 0.0736100 1.0000000
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||
|
|
P 1
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||
|
|
1 0.0203 1.000000
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||
|
|
D 1
|
||
|
|
1 3.1070000 1.0000000
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||
|
|
D 1
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||
|
|
1 0.8550000 1.0000000
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||
|
|
D 1
|
||
|
|
1 0.2920000 1.0000000
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||
|
|
D 1
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||
|
|
1 0.0997 1.000000
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||
|
|
F 1
|
||
|
|
1 1.9170000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.7240000 1.0000000
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||
|
|
F 1
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|
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1 0.2730 1.000000
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||
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|
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|
NEON
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|
|
S 10
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||
|
|
1 24350.0000000 0.0005020
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||
|
|
2 3650.0000000 0.0038810
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||
|
|
3 829.6000000 0.0199970
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||
|
|
4 234.0000000 0.0784180
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||
|
|
5 75.6100000 0.2296760
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||
|
|
6 26.7300000 0.4327220
|
||
|
|
7 9.9270000 0.3506420
|
||
|
|
8 2.8360000 0.0439110
|
||
|
|
9 1.1020000 -0.0076450
|
||
|
|
10 0.3782000 0.0023750
|
||
|
|
S 10
|
||
|
|
1 24350.0000000 -0.0001180
|
||
|
|
2 3650.0000000 -0.0009150
|
||
|
|
3 829.6000000 -0.0047370
|
||
|
|
4 234.0000000 -0.0192330
|
||
|
|
5 75.6100000 -0.0603690
|
||
|
|
6 26.7300000 -0.1425080
|
||
|
|
7 9.9270000 -0.1777100
|
||
|
|
8 2.8360000 0.1773520
|
||
|
|
9 1.1020000 0.6058360
|
||
|
|
10 0.3782000 0.3651090
|
||
|
|
S 1
|
||
|
|
1 2.8360000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3782000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1133000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0339 1.000000
|
||
|
|
P 5
|
||
|
|
1 54.7000000 0.0171510
|
||
|
|
2 12.4300000 0.1076560
|
||
|
|
3 3.6790000 0.3216810
|
||
|
|
4 1.1430000 0.4852320
|
||
|
|
5 0.3300000 0.3325840
|
||
|
|
P 1
|
||
|
|
1 1.1430000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3300000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0917500 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0255 1.000000
|
||
|
|
D 1
|
||
|
|
1 4.0140000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.0960000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3860000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1360 1.000000
|
||
|
|
F 1
|
||
|
|
1 2.5440000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.0840000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4620 1.000000
|
||
|
|
$END
|