mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-18 19:32:20 +01:00
1803 lines
58 KiB
Plaintext
1803 lines
58 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: aug-cc-pCVQZ
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! Description: QZP Quadruple Zeta + Polarization + Tight Core + 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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LITHIUM
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|
S 12
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1 6601.0000000 0.0001170
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2 989.7000000 0.0009110
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||
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|
3 225.7000000 0.0047280
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|
4 64.2900000 0.0191970
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|
5 21.1800000 0.0630470
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6 7.7240000 0.1632080
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7 3.0030000 0.3148270
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8 1.2120000 0.3939360
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9 0.4930000 0.1969180
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||
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10 0.0951500 0.0099970
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||
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11 0.0479100 -0.0054020
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12 0.0222000 0.0017040
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S 12
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||
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|
1 6601.0000000 -0.0000180
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||
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|
2 989.7000000 -0.0001420
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3 225.7000000 -0.0007410
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|
4 64.2900000 -0.0030200
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|
5 21.1800000 -0.0101230
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||
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|
6 7.7240000 -0.0270940
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||
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|
7 3.0030000 -0.0573590
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||
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|
8 1.2120000 -0.0938950
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||
|
|
9 0.4930000 -0.1210910
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||
|
|
10 0.0951500 0.2766080
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||
|
|
11 0.0479100 0.5495480
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||
|
|
12 0.0222000 0.2773850
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||
|
|
S 1
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||
|
|
1 5.6140000 1.0000000
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||
|
|
S 1
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||
|
|
1 1.8600000 1.0000000
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||
|
|
S 1
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||
|
|
1 0.6160000 1.0000000
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||
|
|
S 1
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||
|
|
1 0.0951500 1.0000000
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||
|
|
S 1
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||
|
|
1 0.0479100 1.0000000
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||
|
|
S 1
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||
|
|
1 0.0222000 1.0000000
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||
|
|
S 1
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||
|
|
1 0.0063600 1.0000000
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||
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|
P 6
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||
|
|
1 6.2500000 0.0033880
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||
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|
2 1.3700000 0.0193160
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||
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|
3 0.3672000 0.0791040
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||
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|
4 0.1192000 0.2740950
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||
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|
5 0.0447400 0.5194880
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||
|
|
6 0.0179500 0.2844230
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||
|
|
P 1
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||
|
|
1 9.7850000 1.0000000
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||
|
|
P 1
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||
|
|
1 2.5930000 1.0000000
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||
|
|
P 1
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||
|
|
1 0.6870000 1.0000000
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||
|
|
P 1
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||
|
|
1 0.1192000 1.0000000
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||
|
|
P 1
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||
|
|
1 0.0447400 1.0000000
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||
|
|
P 1
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||
|
|
1 0.0179500 1.0000000
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||
|
|
P 1
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||
|
|
1 0.0075600 1.0000000
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||
|
|
D 1
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||
|
|
1 10.6020000 1.0000000
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||
|
|
D 1
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||
|
|
1 3.0660000 1.0000000
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||
|
|
D 1
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||
|
|
1 0.3440000 1.0000000
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||
|
|
D 1
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||
|
|
1 0.1530000 1.0000000
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||
|
|
D 1
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||
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|
1 0.0680000 1.0000000
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||
|
|
D 1
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||
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|
1 0.0266000 1.0000000
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||
|
|
F 1
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||
|
|
1 6.6830000 1.0000000
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||
|
|
F 1
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||
|
|
1 0.2460000 1.0000000
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||
|
|
F 1
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||
|
|
1 0.1292000 1.0000000
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||
|
|
F 1
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||
|
|
1 0.0552000 1.0000000
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||
|
|
G 1
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||
|
|
1 0.2380000 1.0000000
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|
G 1
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|
1 0.1050000 1.0000000
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||
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|
BERYLLIUM
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|
S 12
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|
1 14630.0000000 0.0000920
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2 2191.0000000 0.0007130
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3 498.2000000 0.0037350
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4 140.9000000 0.0154680
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|
5 45.8600000 0.0528740
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|
6 16.4700000 0.1456940
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7 6.3190000 0.3026810
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8 2.5350000 0.4049360
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9 1.0350000 0.2223870
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|
|
10 0.2528000 0.0129120
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||
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11 0.1052000 -0.0046480
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12 0.0426100 0.0012280
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|
S 12
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||
|
|
1 14630.0000000 -0.0000170
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||
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|
2 2191.0000000 -0.0001300
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||
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|
3 498.2000000 -0.0006790
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||
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|
4 140.9000000 -0.0028570
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||
|
|
5 45.8600000 -0.0098130
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||
|
|
6 16.4700000 -0.0286090
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||
|
|
7 6.3190000 -0.0637600
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||
|
|
8 2.5350000 -0.1172310
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||
|
|
9 1.0350000 -0.1212020
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|
|
10 0.2528000 0.2532290
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|
11 0.1052000 0.5818370
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12 0.0426100 0.2919540
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|
S 1
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||
|
|
1 21.7260000 1.0000000
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||
|
|
S 1
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||
|
|
1 7.8660000 1.0000000
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||
|
|
S 1
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||
|
|
1 2.8480000 1.0000000
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||
|
|
S 1
|
||
|
|
1 0.2528000 1.0000000
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||
|
|
S 1
|
||
|
|
1 0.1052000 1.0000000
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||
|
|
S 1
|
||
|
|
1 0.0426100 1.0000000
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||
|
|
S 1
|
||
|
|
1 0.0143900 1.0000000
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||
|
|
P 6
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||
|
|
1 14.0300000 0.0040990
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||
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|
2 3.1680000 0.0256260
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|
3 0.9024000 0.1037680
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||
|
|
4 0.3036000 0.3115470
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||
|
|
5 0.1130000 0.4981280
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||
|
|
6 0.0428600 0.2588760
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||
|
|
P 1
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||
|
|
1 30.8980000 1.0000000
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||
|
|
P 1
|
||
|
|
1 10.3650000 1.0000000
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||
|
|
P 1
|
||
|
|
1 3.4770000 1.0000000
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||
|
|
P 1
|
||
|
|
1 0.3036000 1.0000000
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||
|
|
P 1
|
||
|
|
1 0.1130000 1.0000000
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||
|
|
P 1
|
||
|
|
1 0.0428600 1.0000000
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||
|
|
P 1
|
||
|
|
1 0.0065000 1.0000000
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||
|
|
D 1
|
||
|
|
1 30.3900000 1.0000000
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||
|
|
D 1
|
||
|
|
1 6.0920000 1.0000000
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||
|
|
D 1
|
||
|
|
1 1.0720000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4410000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1811000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0554000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 12.4820000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4810000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2550000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.0930000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.4150000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.1834000 1.0000000
|
||
|
|
|
||
|
|
BORON
|
||
|
|
S 12
|
||
|
|
1 23870.0000000 0.0000880
|
||
|
|
2 3575.0000000 0.0006870
|
||
|
|
3 812.8000000 0.0036000
|
||
|
|
4 229.7000000 0.0149490
|
||
|
|
5 74.6900000 0.0514350
|
||
|
|
6 26.8100000 0.1433020
|
||
|
|
7 10.3200000 0.3009350
|
||
|
|
8 4.1780000 0.4035260
|
||
|
|
9 1.7270000 0.2253400
|
||
|
|
10 0.4704000 0.0154070
|
||
|
|
11 0.1896000 -0.0039550
|
||
|
|
12 0.0739400 0.0011240
|
||
|
|
S 12
|
||
|
|
1 23870.0000000 -0.0000180
|
||
|
|
2 3575.0000000 -0.0001390
|
||
|
|
3 812.8000000 -0.0007250
|
||
|
|
4 229.7000000 -0.0030630
|
||
|
|
5 74.6900000 -0.0105810
|
||
|
|
6 26.8100000 -0.0313650
|
||
|
|
7 10.3200000 -0.0710120
|
||
|
|
8 4.1780000 -0.1321030
|
||
|
|
9 1.7270000 -0.1230720
|
||
|
|
10 0.4704000 0.2618190
|
||
|
|
11 0.1896000 0.5866620
|
||
|
|
12 0.0739400 0.2904940
|
||
|
|
S 1
|
||
|
|
1 36.3040000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 13.2880000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.8640000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4704000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1896000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0739400 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0272100 1.0000000
|
||
|
|
P 6
|
||
|
|
1 22.2600000 0.0050950
|
||
|
|
2 5.0580000 0.0332060
|
||
|
|
3 1.4870000 0.1323140
|
||
|
|
4 0.5071000 0.3318180
|
||
|
|
5 0.1812000 0.4720630
|
||
|
|
6 0.0646300 0.2579790
|
||
|
|
P 1
|
||
|
|
1 48.4180000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 16.3020000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 5.4890000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.5071000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1812000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0646300 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0187800 1.0000000
|
||
|
|
D 1
|
||
|
|
1 24.4620000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 6.6400000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.1100000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4020000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1450000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0466000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 18.7940000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.8820000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3110000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1130000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.6730000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.2730000 1.0000000
|
||
|
|
|
||
|
|
CARBON
|
||
|
|
S 12
|
||
|
|
1 33980.0000000 0.0000910
|
||
|
|
2 5089.0000000 0.0007040
|
||
|
|
3 1157.0000000 0.0036930
|
||
|
|
4 326.6000000 0.0153600
|
||
|
|
5 106.1000000 0.0529290
|
||
|
|
6 38.1100000 0.1470430
|
||
|
|
7 14.7500000 0.3056310
|
||
|
|
8 6.0350000 0.3993450
|
||
|
|
9 2.5300000 0.2170510
|
||
|
|
10 0.7355000 0.0158940
|
||
|
|
11 0.2905000 -0.0030840
|
||
|
|
12 0.1111000 0.0009780
|
||
|
|
S 12
|
||
|
|
1 33980.0000000 -0.0000190
|
||
|
|
2 5089.0000000 -0.0001510
|
||
|
|
3 1157.0000000 -0.0007850
|
||
|
|
4 326.6000000 -0.0033240
|
||
|
|
5 106.1000000 -0.0115120
|
||
|
|
6 38.1100000 -0.0341600
|
||
|
|
7 14.7500000 -0.0771730
|
||
|
|
8 6.0350000 -0.1414930
|
||
|
|
9 2.5300000 -0.1180190
|
||
|
|
10 0.7355000 0.2738060
|
||
|
|
11 0.2905000 0.5865100
|
||
|
|
12 0.1111000 0.2854300
|
||
|
|
S 1
|
||
|
|
1 53.0730000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 19.5700000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 7.2160000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.7355000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2905000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1111000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0414500 1.0000000
|
||
|
|
P 6
|
||
|
|
1 34.5100000 0.0053780
|
||
|
|
2 7.9150000 0.0361320
|
||
|
|
3 2.3680000 0.1424930
|
||
|
|
4 0.8132000 0.3421500
|
||
|
|
5 0.2890000 0.4638640
|
||
|
|
6 0.1007000 0.2500280
|
||
|
|
P 1
|
||
|
|
1 71.4940000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 24.1860000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 8.1820000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.8132000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2890000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1007000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0321800 1.0000000
|
||
|
|
D 1
|
||
|
|
1 33.2130000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 8.6560000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.8480000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6490000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2280000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0766000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 24.6940000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.4190000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4850000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1870000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.0110000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.4240000 1.0000000
|
||
|
|
|
||
|
|
NITROGEN
|
||
|
|
S 12
|
||
|
|
1 45840.0000000 0.0000920
|
||
|
|
2 6868.0000000 0.0007170
|
||
|
|
3 1563.0000000 0.0037490
|
||
|
|
4 442.4000000 0.0155320
|
||
|
|
5 144.3000000 0.0531460
|
||
|
|
6 52.1800000 0.1467870
|
||
|
|
7 20.3400000 0.3046630
|
||
|
|
8 8.3810000 0.3976840
|
||
|
|
9 3.5290000 0.2176410
|
||
|
|
10 1.0540000 0.0169630
|
||
|
|
11 0.4118000 -0.0027450
|
||
|
|
12 0.1552000 0.0009530
|
||
|
|
S 12
|
||
|
|
1 45840.0000000 -0.0000200
|
||
|
|
2 6868.0000000 -0.0001590
|
||
|
|
3 1563.0000000 -0.0008240
|
||
|
|
4 442.4000000 -0.0034780
|
||
|
|
5 144.3000000 -0.0119660
|
||
|
|
6 52.1800000 -0.0353880
|
||
|
|
7 20.3400000 -0.0800770
|
||
|
|
8 8.3810000 -0.1467220
|
||
|
|
9 3.5290000 -0.1163600
|
||
|
|
10 1.0540000 0.2799190
|
||
|
|
11 0.4118000 0.5854810
|
||
|
|
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P 6
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||
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||
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||
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D 1
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G 1
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G 1
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OXYGEN
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S 12
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||
|
|
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||
|
|
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||
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||
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||
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||
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S 12
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||
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||
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||
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||
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||
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||
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||
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||
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||
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|
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||
|
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S 1
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||
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|
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||
|
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|
1 34.9000000 1.0000000
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||
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1 12.9740000 1.0000000
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||
|
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||
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|
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||
|
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|
1 0.5547000 1.0000000
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||
|
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S 1
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||
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|
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||
|
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S 1
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||
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|
1 0.0695900 1.0000000
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||
|
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P 6
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||
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|
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||
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||
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||
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||
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||
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||
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|
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||
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|
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|
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||
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G 1
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G 1
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||
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|
||
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FLUORINE
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||
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S 12
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||
|
|
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||
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||
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||
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||
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||
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S 12
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||
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|
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||
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|
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||
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||
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||
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||
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||
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||
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||
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||
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|
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||
|
|
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||
|
|
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||
|
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|
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||
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|
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||
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|
1 1.8430000 1.0000000
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||
|
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1 0.7124000 1.0000000
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||
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|
1 0.2637000 1.0000000
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||
|
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S 1
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|
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||
|
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P 6
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||
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|
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||
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||
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||
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||
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G 1
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||
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G 1
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||
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|
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||
|
|
|
||
|
|
NEON
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||
|
|
S 12
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||
|
|
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||
|
|
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||
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|
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||
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||
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||
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||
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||
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||
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||
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||
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|
S 12
|
||
|
|
1 99920.0000000 -0.0000200
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||
|
|
2 14960.0000000 -0.0001580
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||
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|
3 3399.0000000 -0.0008240
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||
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||
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||
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||
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|
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||
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||
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|
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||
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|
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||
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|
11 0.9001000 0.5857840
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||
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|
12 0.3301000 0.2724670
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||
|
|
S 1
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||
|
|
1 144.7250000 1.0000000
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||
|
|
S 1
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||
|
|
1 54.0420000 1.0000000
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||
|
|
S 1
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||
|
|
1 20.1800000 1.0000000
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||
|
|
S 1
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||
|
|
1 2.3370000 1.0000000
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||
|
|
S 1
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|
|
1 0.9001000 1.0000000
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||
|
|
S 1
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||
|
|
1 0.3301000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1054000 1.0000000
|
||
|
|
P 6
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||
|
|
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|
||
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|
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||
|
|
3 7.1080000 0.1734190
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||
|
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4 2.4410000 0.3645710
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||
|
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5 0.8339000 0.4381850
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||
|
|
6 0.2662000 0.2416800
|
||
|
|
P 1
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||
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|
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||
|
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|
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||
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|
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||
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P 1
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||
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|
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||
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P 1
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|
1 0.8339000 1.0000000
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||
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P 1
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|
|
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||
|
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P 1
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|
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||
|
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D 1
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||
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|
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||
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|
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||
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||
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|
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||
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D 1
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||
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|
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||
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D 1
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|
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D 1
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F 1
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F 1
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F 1
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G 1
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||
|
|
G 1
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||
|
|
1 1.2240000 1.0000000
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||
|
|
|
||
|
|
SODIUM
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||
|
|
S 19
|
||
|
|
1 1224000.0000000 0.478894E-05
|
||
|
|
2 183200.0000000 0.372395E-04
|
||
|
|
3 41700.0000000 0.195831E-03
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||
|
|
4 11810.0000000 0.826698E-03
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||
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5 3853.0000000 0.300251E-02
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||
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|
6 1391.0000000 0.970310E-02
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||
|
|
7 542.5000000 0.282337E-01
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||
|
|
8 224.9000000 0.732058E-01
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||
|
|
9 97.9300000 0.162897E+00
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||
|
|
10 44.3100000 0.288708E+00
|
||
|
|
11 20.6500000 0.346829E+00
|
||
|
|
12 9.7290000 0.206865E+00
|
||
|
|
13 4.2280000 0.328009E-01
|
||
|
|
14 1.9690000 -0.647736E-03
|
||
|
|
15 0.8890000 0.145878E-02
|
||
|
|
16 0.3964000 -0.178346E-03
|
||
|
|
17 0.0699300 0.914789E-04
|
||
|
|
18 0.0328900 -0.825182E-04
|
||
|
|
19 0.0161200 0.292252E-04
|
||
|
|
S 19
|
||
|
|
1 1224000.0000000 -0.116958E-05
|
||
|
|
2 183200.0000000 -0.909110E-05
|
||
|
|
3 41700.0000000 -0.478499E-04
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||
|
|
4 11810.0000000 -0.201962E-03
|
||
|
|
5 3853.0000000 -0.735837E-03
|
||
|
|
6 1391.0000000 -0.238746E-02
|
||
|
|
7 542.5000000 -0.704969E-02
|
||
|
|
8 224.9000000 -0.187856E-01
|
||
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|
9 97.9300000 -0.446153E-01
|
||
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|
10 44.3100000 -0.897741E-01
|
||
|
|
11 20.6500000 -0.142940E+00
|
||
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|
12 9.7290000 -0.124315E+00
|
||
|
|
13 4.2280000 0.999648E-01
|
||
|
|
14 1.9690000 0.417080E+00
|
||
|
|
15 0.8890000 0.475123E+00
|
||
|
|
16 0.3964000 0.163268E+00
|
||
|
|
17 0.0699300 0.309543E-02
|
||
|
|
18 0.0328900 -0.155263E-02
|
||
|
|
19 0.0161200 0.557763E-03
|
||
|
|
S 19
|
||
|
|
1 1224000.0000000 0.175871E-06
|
||
|
|
2 183200.0000000 0.136594E-05
|
||
|
|
3 41700.0000000 0.719795E-05
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||
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|
4 11810.0000000 0.303349E-04
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||
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|
5 3853.0000000 0.110752E-03
|
||
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|
6 1391.0000000 0.358596E-03
|
||
|
|
7 542.5000000 0.106272E-02
|
||
|
|
8 224.9000000 0.282687E-02
|
||
|
|
9 97.9300000 0.676742E-02
|
||
|
|
10 44.3100000 0.136480E-01
|
||
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|
11 20.6500000 0.222814E-01
|
||
|
|
12 9.7290000 0.196011E-01
|
||
|
|
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|
||
|
|
14 1.9690000 -0.773734E-01
|
||
|
|
15 0.8890000 -0.113501E+00
|
||
|
|
16 0.3964000 -0.139130E+00
|
||
|
|
17 0.0699300 0.440083E+00
|
||
|
|
18 0.0328900 0.538952E+00
|
||
|
|
19 0.0161200 0.133889E+00
|
||
|
|
S 1
|
||
|
|
1 24.2820000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.8740000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.9780000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0699300 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0328900 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0161200 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0050300 1.0000000
|
||
|
|
P 12
|
||
|
|
1 413.4000000 0.908196E-03
|
||
|
|
2 97.9800000 0.741773E-02
|
||
|
|
3 31.3700000 0.357464E-01
|
||
|
|
4 11.6200000 0.118520E+00
|
||
|
|
5 4.6710000 0.261403E+00
|
||
|
|
6 1.9180000 0.378395E+00
|
||
|
|
7 0.7775000 0.334632E+00
|
||
|
|
8 0.3013000 0.126844E+00
|
||
|
|
9 0.2275000 -0.147117E-01
|
||
|
|
10 0.0752700 0.568650E-02
|
||
|
|
11 0.0312600 -0.170974E-02
|
||
|
|
12 0.0134200 0.547142E-03
|
||
|
|
P 12
|
||
|
|
1 413.4000000 -0.901741E-04
|
||
|
|
2 97.9800000 -0.739342E-03
|
||
|
|
3 31.3700000 -0.357309E-02
|
||
|
|
4 11.6200000 -0.120142E-01
|
||
|
|
5 4.6710000 -0.267178E-01
|
||
|
|
6 1.9180000 -0.392753E-01
|
||
|
|
7 0.7775000 -0.376083E-01
|
||
|
|
8 0.3013000 -0.433228E-01
|
||
|
|
9 0.2275000 0.518003E-01
|
||
|
|
10 0.0752700 0.260194E+00
|
||
|
|
11 0.0312600 0.549681E+00
|
||
|
|
12 0.0134200 0.281872E+00
|
||
|
|
P 1
|
||
|
|
1 4.4660000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.6890000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.6380000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0752700 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0312600 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0134200 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0077200 1.0000000
|
||
|
|
D 1
|
||
|
|
1 8.6060000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.1370000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.1440000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1538000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0865000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0487000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0210000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 6.2580000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.1730000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1912000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1036000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.0453000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 4.0970000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.1722000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.0866000 1.0000000
|
||
|
|
|
||
|
|
MAGNESIUM
|
||
|
|
S 16
|
||
|
|
1 327600.0000000 0.309608E-04
|
||
|
|
2 49050.0000000 0.240954E-03
|
||
|
|
3 11150.0000000 0.126660E-02
|
||
|
|
4 3152.0000000 0.533359E-02
|
||
|
|
5 1025.0000000 0.190770E-01
|
||
|
|
6 368.8000000 0.588058E-01
|
||
|
|
7 143.2000000 0.151454E+00
|
||
|
|
8 58.9600000 0.300716E+00
|
||
|
|
9 25.4000000 0.381149E+00
|
||
|
|
10 11.1500000 0.213584E+00
|
||
|
|
11 4.0040000 0.231210E-01
|
||
|
|
12 1.7010000 -0.230757E-02
|
||
|
|
13 0.7060000 0.128900E-02
|
||
|
|
14 0.1410000 -0.426387E-03
|
||
|
|
15 0.0680800 0.354320E-03
|
||
|
|
16 0.0306300 -0.112588E-03
|
||
|
|
S 16
|
||
|
|
1 327600.0000000 -0.783173E-05
|
||
|
|
2 49050.0000000 -0.607935E-04
|
||
|
|
3 11150.0000000 -0.321197E-03
|
||
|
|
4 3152.0000000 -0.134955E-02
|
||
|
|
5 1025.0000000 -0.490570E-02
|
||
|
|
6 368.8000000 -0.153561E-01
|
||
|
|
7 143.2000000 -0.423409E-01
|
||
|
|
8 58.9600000 -0.940603E-01
|
||
|
|
9 25.4000000 -0.163425E+00
|
||
|
|
10 11.1500000 -0.124754E+00
|
||
|
|
11 4.0040000 0.235623E+00
|
||
|
|
12 1.7010000 0.577563E+00
|
||
|
|
13 0.7060000 0.335232E+00
|
||
|
|
14 0.1410000 0.156338E-01
|
||
|
|
15 0.0680800 -0.837799E-02
|
||
|
|
16 0.0306300 0.223056E-02
|
||
|
|
S 16
|
||
|
|
1 327600.0000000 0.150908E-05
|
||
|
|
2 49050.0000000 0.117134E-04
|
||
|
|
3 11150.0000000 0.618980E-04
|
||
|
|
4 3152.0000000 0.260088E-03
|
||
|
|
5 1025.0000000 0.946218E-03
|
||
|
|
6 368.8000000 0.296595E-02
|
||
|
|
7 143.2000000 0.821245E-02
|
||
|
|
8 58.9600000 0.183977E-01
|
||
|
|
9 25.4000000 0.326657E-01
|
||
|
|
10 11.1500000 0.257315E-01
|
||
|
|
11 4.0040000 -0.535351E-01
|
||
|
|
12 1.7010000 -0.156895E+00
|
||
|
|
13 0.7060000 -0.206659E+00
|
||
|
|
14 0.1410000 0.324298E+00
|
||
|
|
15 0.0680800 0.552611E+00
|
||
|
|
16 0.0306300 0.260352E+00
|
||
|
|
S 1
|
||
|
|
1 23.2430000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 9.5610000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.9330000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1410000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0680800 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0306300 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0123900 1.0000000
|
||
|
|
P 12
|
||
|
|
1 539.6000000 0.833969E-03
|
||
|
|
2 127.9000000 0.689215E-02
|
||
|
|
3 41.0200000 0.337874E-01
|
||
|
|
4 15.2500000 0.114401E+00
|
||
|
|
5 6.1660000 0.259514E+00
|
||
|
|
6 2.5610000 0.385095E+00
|
||
|
|
7 1.0600000 0.335373E+00
|
||
|
|
8 0.4176000 0.110641E+00
|
||
|
|
9 0.2690000 -0.121315E-01
|
||
|
|
10 0.1223000 0.700562E-02
|
||
|
|
11 0.0547600 -0.151335E-02
|
||
|
|
12 0.0238800 0.448925E-03
|
||
|
|
P 12
|
||
|
|
1 539.6000000 -0.132076E-03
|
||
|
|
2 127.9000000 -0.109538E-02
|
||
|
|
3 41.0200000 -0.539495E-02
|
||
|
|
4 15.2500000 -0.185572E-01
|
||
|
|
5 6.1660000 -0.427375E-01
|
||
|
|
6 2.5610000 -0.647684E-01
|
||
|
|
7 1.0600000 -0.627818E-01
|
||
|
|
8 0.4176000 -0.244912E-01
|
||
|
|
9 0.2690000 0.104761E+00
|
||
|
|
10 0.1223000 0.358909E+00
|
||
|
|
11 0.0547600 0.492501E+00
|
||
|
|
12 0.0238800 0.185280E+00
|
||
|
|
P 1
|
||
|
|
1 39.5360000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 12.7780000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 4.1300000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1223000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0547600 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0238800 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0070600 1.0000000
|
||
|
|
D 1
|
||
|
|
1 12.5330000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 4.6770000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.7450000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3570000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1944000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1060000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0382000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 7.8760000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.8050000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3590000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1810000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.0700000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 5.3940000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.3070000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.1480000 1.0000000
|
||
|
|
|
||
|
|
ALUMINUM
|
||
|
|
S 16
|
||
|
|
1 419600.0000000 0.278219E-04
|
||
|
|
2 62830.0000000 0.216330E-03
|
||
|
|
3 14290.0000000 0.113754E-02
|
||
|
|
4 4038.0000000 0.479635E-02
|
||
|
|
5 1312.0000000 0.172389E-01
|
||
|
|
6 470.5000000 0.538066E-01
|
||
|
|
7 181.8000000 0.141326E+00
|
||
|
|
8 74.4600000 0.289268E+00
|
||
|
|
9 31.9000000 0.384825E+00
|
||
|
|
10 13.9600000 0.232852E+00
|
||
|
|
11 5.1800000 0.293330E-01
|
||
|
|
12 2.2650000 -0.300574E-02
|
||
|
|
13 0.9664000 0.166673E-02
|
||
|
|
14 0.2447000 -0.606017E-03
|
||
|
|
15 0.1184000 0.431355E-03
|
||
|
|
16 0.0502100 -0.122919E-03
|
||
|
|
S 16
|
||
|
|
1 419600.0000000 -0.723754E-05
|
||
|
|
2 62830.0000000 -0.561733E-04
|
||
|
|
3 14290.0000000 -0.296528E-03
|
||
|
|
4 4038.0000000 -0.124913E-02
|
||
|
|
5 1312.0000000 -0.455101E-02
|
||
|
|
6 470.5000000 -0.144393E-01
|
||
|
|
7 181.8000000 -0.403464E-01
|
||
|
|
8 74.4600000 -0.922618E-01
|
||
|
|
9 31.9000000 -0.164510E+00
|
||
|
|
10 13.9600000 -0.141296E+00
|
||
|
|
11 5.1800000 0.195365E+00
|
||
|
|
12 2.2650000 0.572475E+00
|
||
|
|
13 0.9664000 0.374041E+00
|
||
|
|
14 0.2447000 0.234119E-01
|
||
|
|
15 0.1184000 -0.905197E-02
|
||
|
|
16 0.0502100 0.211174E-02
|
||
|
|
S 16
|
||
|
|
1 419600.0000000 0.167150E-05
|
||
|
|
2 62830.0000000 0.129641E-04
|
||
|
|
3 14290.0000000 0.685101E-04
|
||
|
|
4 4038.0000000 0.288274E-03
|
||
|
|
5 1312.0000000 0.105276E-02
|
||
|
|
6 470.5000000 0.333878E-02
|
||
|
|
7 181.8000000 0.939217E-02
|
||
|
|
8 74.4600000 0.216047E-01
|
||
|
|
9 31.9000000 0.395873E-01
|
||
|
|
10 13.9600000 0.349180E-01
|
||
|
|
11 5.1800000 -0.528415E-01
|
||
|
|
12 2.2650000 -0.191878E+00
|
||
|
|
13 0.9664000 -0.254115E+00
|
||
|
|
14 0.2447000 0.275070E+00
|
||
|
|
15 0.1184000 0.604743E+00
|
||
|
|
16 0.0502100 0.287629E+00
|
||
|
|
S 1
|
||
|
|
1 9.7290000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.8700000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.4370000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2447000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1184000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0502100 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0183000 1.0000000
|
||
|
|
P 11
|
||
|
|
1 891.3000000 0.491755E-03
|
||
|
|
2 211.3000000 0.415843E-02
|
||
|
|
3 68.2800000 0.212538E-01
|
||
|
|
4 25.7000000 0.764058E-01
|
||
|
|
5 10.6300000 0.194277E+00
|
||
|
|
6 4.6020000 0.334428E+00
|
||
|
|
7 2.0150000 0.375026E+00
|
||
|
|
8 0.8706000 0.204041E+00
|
||
|
|
9 0.2972000 0.213738E-01
|
||
|
|
10 0.1100000 -0.202144E-02
|
||
|
|
11 0.0398900 0.817251E-03
|
||
|
|
P 11
|
||
|
|
1 891.3000000 -0.888695E-04
|
||
|
|
2 211.3000000 -0.745823E-03
|
||
|
|
3 68.2800000 -0.387025E-02
|
||
|
|
4 25.7000000 -0.139350E-01
|
||
|
|
5 10.6300000 -0.366860E-01
|
||
|
|
6 4.6020000 -0.627797E-01
|
||
|
|
7 2.0150000 -0.789602E-01
|
||
|
|
8 0.8706000 -0.288589E-01
|
||
|
|
9 0.2972000 0.238256E+00
|
||
|
|
10 0.1100000 0.551363E+00
|
||
|
|
11 0.0398900 0.354385E+00
|
||
|
|
P 1
|
||
|
|
1 10.0000000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 4.5140000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 2.0380000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2972000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1100000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0398900 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0121000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 14.8350000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 5.6370000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.1420000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4940000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1990000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0804000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0282000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 9.8530000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 3.5250000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4010000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1540000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.0582000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 6.8940000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.3570000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.1530000 1.0000000
|
||
|
|
|
||
|
|
SILICON
|
||
|
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S 16
|
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|
|
1 513000.0000000 0.260920E-04
|
||
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2 76820.0000000 0.202905E-03
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||
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3 17470.0000000 0.106715E-02
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4 4935.0000000 0.450597E-02
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||
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5 1602.0000000 0.162359E-01
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||
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6 574.1000000 0.508913E-01
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||
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||
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8 90.5400000 0.281292E+00
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||
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9 38.7400000 0.385336E+00
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||
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11 6.4520000 0.343145E-01
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||
|
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12 2.8740000 -0.334884E-02
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||
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13 1.2500000 0.187625E-02
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14 0.3599000 -0.693327E-03
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||
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|
15 0.1699000 0.438308E-03
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||
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16 0.0706600 -0.122616E-03
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||
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S 16
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1 513000.0000000 -0.694880E-05
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||
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2 76820.0000000 -0.539641E-04
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||
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3 17470.0000000 -0.284716E-03
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||
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4 4935.0000000 -0.120203E-02
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||
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5 1602.0000000 -0.438397E-02
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||
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7 221.5000000 -0.393516E-01
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||
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8 90.5400000 -0.914283E-01
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||
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||
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||
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13 1.2500000 0.398056E+00
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14 0.3599000 0.291509E-01
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15 0.1699000 -0.848976E-02
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16 0.0706600 0.199603E-02
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||
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S 16
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1 513000.0000000 0.178068E-05
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||
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2 76820.0000000 0.138148E-04
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3 17470.0000000 0.730005E-04
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4 4935.0000000 0.307666E-03
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5 1602.0000000 0.112563E-02
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6 574.1000000 0.358435E-02
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||
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8 90.5400000 0.237520E-01
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||
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9 38.7400000 0.443483E-01
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||
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11 6.4520000 -0.502504E-01
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16 0.0706600 0.290832E+00
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||
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S 1
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1 12.1640000 1.0000000
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||
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S 1
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1 6.1870000 1.0000000
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||
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S 1
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1 3.1470000 1.0000000
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||
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S 1
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1 0.3599000 1.0000000
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||
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S 1
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1 0.1699000 1.0000000
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||
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S 1
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1 0.0706600 1.0000000
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||
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S 1
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1 0.0275000 1.0000000
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||
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P 11
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||
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1 1122.0000000 0.448143E-03
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||
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2 266.0000000 0.381639E-02
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||
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3 85.9200000 0.198105E-01
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||
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||
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||
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7 2.5590000 0.379365E+00
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||
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9 0.3988000 0.208515E-01
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||
|
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10 0.1533000 -0.170258E-02
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||
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11 0.0572800 0.750048E-03
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||
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P 11
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||
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1 1122.0000000 -0.964883E-04
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||
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||
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||
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9 0.3988000 0.291988E+00
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10 0.1533000 0.550670E+00
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11 0.0572800 0.297618E+00
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||
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P 1
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1 12.6460000 1.0000000
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P 1
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1 5.7470000 1.0000000
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P 1
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P 1
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1 0.3988000 1.0000000
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P 1
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1 0.1533000 1.0000000
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P 1
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1 0.0572800 1.0000000
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P 1
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D 1
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1 19.0150000 1.0000000
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D 1
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1 7.4010000 1.0000000
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D 1
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1 2.8810000 1.0000000
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D 1
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1 0.7600000 1.0000000
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D 1
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1 0.3020000 1.0000000
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D 1
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D 1
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F 1
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F 1
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F 1
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F 1
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G 1
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G 1
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G 1
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1 0.2120000 1.0000000
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PHOSPHORUS
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|
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S 16
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||
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S 16
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||
|
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S 16
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||
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16 0.0933100 0.294212E+00
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||
|
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S 1
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1 14.8310000 1.0000000
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||
|
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S 1
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S 1
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1 3.9350000 1.0000000
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1 0.4888000 1.0000000
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1 0.0933100 1.0000000
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S 1
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|
1 0.0354000 1.0000000
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||
|
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P 11
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||
|
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1 1367.0000000 0.421015E-03
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||
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2 324.0000000 0.360985E-02
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||
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||
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9 0.5179000 0.199416E-01
|
||
|
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10 0.2032000 -0.135121E-02
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||
|
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11 0.0769800 0.517144E-03
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||
|
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P 11
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||
|
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1 1367.0000000 -0.100827E-03
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||
|
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2 324.0000000 -0.854499E-03
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||
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3 104.6000000 -0.457116E-02
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6 7.0560000 -0.852786E-01
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7 3.1300000 -0.109676E+00
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||
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8 1.3940000 -0.161181E-01
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9 0.5179000 0.322893E+00
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10 0.2032000 0.545738E+00
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||
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11 0.0769800 0.268538E+00
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||
|
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P 1
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||
|
|
1 15.5230000 1.0000000
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||
|
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P 1
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1 7.0730000 1.0000000
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P 1
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1 3.2230000 1.0000000
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P 1
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1 0.5179000 1.0000000
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P 1
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1 0.2032000 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 0.0272000 1.0000000
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D 1
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1 23.4170000 1.0000000
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D 1
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1 9.2500000 1.0000000
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D 1
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1 3.6540000 1.0000000
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D 1
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D 1
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F 1
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1 14.2070000 1.0000000
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F 1
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F 1
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F 1
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F 1
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1 0.1090000 1.0000000
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G 1
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1 10.4480000 1.0000000
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G 1
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1 0.5970000 1.0000000
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G 1
|
||
|
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1 0.2500000 1.0000000
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|
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|
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SULFUR
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||
|
|
S 16
|
||
|
|
1 727800.0000000 0.236025E-04
|
||
|
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2 109000.0000000 0.183482E-03
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||
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3 24800.0000000 0.964278E-03
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7 313.4000000 0.125508E+00
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8 127.7000000 0.268433E+00
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||
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||
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14 0.6270000 -0.836944E-03
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15 0.2873000 0.448088E-03
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16 0.1172000 -0.125293E-03
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||
|
|
S 16
|
||
|
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1 727800.0000000 -0.652179E-05
|
||
|
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||
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3 24800.0000000 -0.266833E-03
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5 2278.0000000 -0.411186E-02
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6 814.7000000 -0.132454E-01
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|
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|
|
15 0.2873000 -0.730260E-02
|
||
|
|
16 0.1172000 0.192327E-02
|
||
|
|
S 16
|
||
|
|
1 727800.0000000 0.189406E-05
|
||
|
|
2 109000.0000000 0.146948E-04
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||
|
|
3 24800.0000000 0.775460E-04
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||
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4 7014.0000000 0.326509E-03
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||
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||
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||
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||
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||
|
|
15 0.2873000 0.666849E+00
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||
|
|
16 0.1172000 0.288451E+00
|
||
|
|
S 1
|
||
|
|
1 17.5990000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 9.1860000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.7950000 1.0000000
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||
|
|
S 1
|
||
|
|
1 0.6270000 1.0000000
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||
|
|
S 1
|
||
|
|
1 0.2873000 1.0000000
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||
|
|
S 1
|
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|
|
1 0.1172000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0428000 1.0000000
|
||
|
|
P 11
|
||
|
|
1 1546.0000000 0.441183E-03
|
||
|
|
2 366.4000000 0.377571E-02
|
||
|
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|
||
|
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||
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||
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||
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||
|
|
10 0.2420000 0.671981E-04
|
||
|
|
11 0.0901400 0.405491E-03
|
||
|
|
P 11
|
||
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1 1546.0000000 -0.113110E-03
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||
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2 366.4000000 -0.958581E-03
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4 44.5300000 -0.192641E-01
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7 3.5410000 -0.118183E+00
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||
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8 1.5910000 0.923194E-02
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||
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9 0.6205000 0.358841E+00
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||
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||
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||
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P 1
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1 18.1270000 1.0000000
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||
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P 1
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1 8.2190000 1.0000000
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1 3.7260000 1.0000000
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P 1
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1 0.6205000 1.0000000
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||
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1 0.2420000 1.0000000
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P 1
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1 0.0901400 1.0000000
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||
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P 1
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|
1 0.0317000 1.0000000
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||
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D 1
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|
1 27.4170000 1.0000000
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||
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D 1
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1 10.8930000 1.0000000
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||
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D 1
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||
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D 1
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|
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||
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D 1
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||
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||
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||
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F 1
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F 1
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G 1
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G 1
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G 1
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1 0.2970000 1.0000000
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||
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|
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CHLORINE
|
||
|
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S 16
|
||
|
|
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|
||
|
|
2 125000.0000000 0.180154E-03
|
||
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||
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|
||
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5 2608.0000000 0.144629E-01
|
||
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|
||
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7 360.0000000 0.123248E+00
|
||
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|
||
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|
||
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|
||
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|
||
|
|
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|
||
|
|
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|
||
|
|
14 0.7775000 -0.849850E-03
|
||
|
|
15 0.3527000 0.424664E-03
|
||
|
|
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|
||
|
|
S 16
|
||
|
|
1 834900.0000000 -0.649649E-05
|
||
|
|
2 125000.0000000 -0.504895E-04
|
||
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3 28430.0000000 -0.266113E-03
|
||
|
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4 8033.0000000 -0.112499E-02
|
||
|
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5 2608.0000000 -0.410497E-02
|
||
|
|
6 933.9000000 -0.131987E-01
|
||
|
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7 360.0000000 -0.375342E-01
|
||
|
|
8 147.0000000 -0.897233E-01
|
||
|
|
9 62.8800000 -0.167671E+00
|
||
|
|
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|
||
|
|
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|
||
|
|
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|
||
|
|
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|
||
|
|
14 0.7775000 0.426697E-01
|
||
|
|
15 0.3527000 -0.667229E-02
|
||
|
|
16 0.1431000 0.190729E-02
|
||
|
|
S 16
|
||
|
|
1 834900.0000000 0.196645E-05
|
||
|
|
2 125000.0000000 0.152620E-04
|
||
|
|
3 28430.0000000 0.806086E-04
|
||
|
|
4 8033.0000000 0.339960E-03
|
||
|
|
5 2608.0000000 0.124551E-02
|
||
|
|
6 933.9000000 0.399612E-02
|
||
|
|
7 360.0000000 0.114751E-01
|
||
|
|
8 147.0000000 0.275504E-01
|
||
|
|
9 62.8800000 0.532917E-01
|
||
|
|
10 27.6000000 0.571246E-01
|
||
|
|
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|
||
|
|
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|
||
|
|
13 2.2780000 -0.349291E+00
|
||
|
|
14 0.7775000 0.269671E+00
|
||
|
|
15 0.3527000 0.676073E+00
|
||
|
|
16 0.1431000 0.284679E+00
|
||
|
|
S 1
|
||
|
|
1 20.6890000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 10.8800000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 5.7220000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.7775000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3527000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1431000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0519000 1.0000000
|
||
|
|
P 11
|
||
|
|
1 1703.0000000 0.474039E-03
|
||
|
|
2 403.6000000 0.406412E-02
|
||
|
|
3 130.3000000 0.213355E-01
|
||
|
|
4 49.0500000 0.794611E-01
|
||
|
|
5 20.2600000 0.208927E+00
|
||
|
|
6 8.7870000 0.364945E+00
|
||
|
|
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|
||
|
|
8 1.7650000 0.146292E+00
|
||
|
|
9 0.7207000 0.107906E-01
|
||
|
|
10 0.2839000 0.117004E-02
|
||
|
|
11 0.1060000 0.339408E-03
|
||
|
|
P 11
|
||
|
|
1 1703.0000000 -0.128266E-03
|
||
|
|
2 403.6000000 -0.109356E-02
|
||
|
|
3 130.3000000 -0.583429E-02
|
||
|
|
4 49.0500000 -0.219258E-01
|
||
|
|
5 20.2600000 -0.601385E-01
|
||
|
|
6 8.7870000 -0.106929E+00
|
||
|
|
7 3.9190000 -0.122454E+00
|
||
|
|
8 1.7650000 0.383619E-01
|
||
|
|
9 0.7207000 0.385256E+00
|
||
|
|
10 0.2839000 0.507265E+00
|
||
|
|
11 0.1060000 0.227218E+00
|
||
|
|
P 1
|
||
|
|
1 20.7840000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 9.3790000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 4.2320000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.7207000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2839000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1060000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0376000 1.0000000
|
||
|
|
D 1
|
||
|
|
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|
||
|
|
D 1
|
||
|
|
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|
||
|
|
D 1
|
||
|
|
1 5.1490000 1.0000000
|
||
|
|
D 1
|
||
|
|
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|
||
|
|
D 1
|
||
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|
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|
||
|
|
D 1
|
||
|
|
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|
||
|
|
D 1
|
||
|
|
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|
||
|
|
F 1
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||
|
|
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|
||
|
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F 1
|
||
|
|
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|
||
|
|
F 1
|
||
|
|
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|
||
|
|
F 1
|
||
|
|
1 0.4230000 1.0000000
|
||
|
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F 1
|
||
|
|
1 0.2170000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 14.7820000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.8270000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.3780000 1.0000000
|
||
|
|
|
||
|
|
ARGON
|
||
|
|
S 16
|
||
|
|
1 950600.0000000 0.227545E-04
|
||
|
|
2 142300.0000000 0.176945E-03
|
||
|
|
3 32360.0000000 0.931282E-03
|
||
|
|
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|
||
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5 2970.0000000 0.142064E-01
|
||
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|
||
|
|
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|
||
|
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|
||
|
|
9 71.9900000 0.381364E+00
|
||
|
|
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|
||
|
|
11 12.8900000 0.505179E-01
|
||
|
|
12 5.9290000 -0.359866E-02
|
||
|
|
13 2.6780000 0.218798E-02
|
||
|
|
14 0.9416000 -0.862359E-03
|
||
|
|
15 0.4239000 0.405226E-03
|
||
|
|
16 0.1714000 -0.116163E-03
|
||
|
|
S 16
|
||
|
|
1 950600.0000000 -0.646201E-05
|
||
|
|
2 142300.0000000 -0.502346E-04
|
||
|
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|
||
|
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|
||
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|
||
|
|
6 1064.0000000 -0.131216E-01
|
||
|
|
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|
||
|
|
8 168.0000000 -0.894709E-01
|
||
|
|
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|
||
|
|
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|
||
|
|
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|
||
|
|
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|
||
|
|
13 2.6780000 0.450355E+00
|
||
|
|
14 0.9416000 0.460607E-01
|
||
|
|
15 0.4239000 -0.603691E-02
|
||
|
|
16 0.1714000 0.188744E-02
|
||
|
|
S 16
|
||
|
|
1 950600.0000000 0.202056E-05
|
||
|
|
2 142300.0000000 0.156851E-04
|
||
|
|
3 32360.0000000 0.828617E-04
|
||
|
|
4 9145.0000000 0.349264E-03
|
||
|
|
5 2970.0000000 0.127976E-02
|
||
|
|
6 1064.0000000 0.410365E-02
|
||
|
|
7 410.8000000 0.117789E-01
|
||
|
|
8 168.0000000 0.283868E-01
|
||
|
|
9 71.9900000 0.552406E-01
|
||
|
|
10 31.6700000 0.607492E-01
|
||
|
|
11 12.8900000 -0.362012E-01
|
||
|
|
12 5.9290000 -0.275398E+00
|
||
|
|
13 2.6780000 -0.362845E+00
|
||
|
|
14 0.9416000 0.273118E+00
|
||
|
|
15 0.4239000 0.682899E+00
|
||
|
|
16 0.1714000 0.283417E+00
|
||
|
|
S 1
|
||
|
|
1 24.0240000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 12.7060000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 6.7200000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.9416000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4239000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1714000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0610000 1.0000000
|
||
|
|
P 11
|
||
|
|
1 1890.0000000 0.495752E-03
|
||
|
|
2 447.8000000 0.425172E-02
|
||
|
|
3 144.6000000 0.223277E-01
|
||
|
|
4 54.4600000 0.830878E-01
|
||
|
|
5 22.5100000 0.217110E+00
|
||
|
|
6 9.7740000 0.374507E+00
|
||
|
|
7 4.3680000 0.366445E+00
|
||
|
|
8 1.9590000 0.129245E+00
|
||
|
|
9 0.8260000 0.692249E-02
|
||
|
|
10 0.3297000 0.836149E-03
|
||
|
|
11 0.1242000 -0.152666E-03
|
||
|
|
P 11
|
||
|
|
1 1890.0000000 -0.138863E-03
|
||
|
|
2 447.8000000 -0.118870E-02
|
||
|
|
3 144.6000000 -0.632553E-02
|
||
|
|
4 54.4600000 -0.238813E-01
|
||
|
|
5 22.5100000 -0.649238E-01
|
||
|
|
6 9.7740000 -0.115444E+00
|
||
|
|
7 4.3680000 -0.123651E+00
|
||
|
|
8 1.9590000 0.649055E-01
|
||
|
|
9 0.8260000 0.403633E+00
|
||
|
|
10 0.3297000 0.490592E+00
|
||
|
|
11 0.1242000 0.208528E+00
|
||
|
|
P 1
|
||
|
|
1 23.6270000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 10.6540000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 4.8040000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.8260000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3297000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1242000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0435000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 37.3640000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 15.0130000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 6.0320000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.8730000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.7630000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3110000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1160000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 21.8840000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 7.9680000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.3250000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.5430000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2940000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 17.2430000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.0070000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.4590000 1.0000000
|
||
|
|
$END
|