mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-03 20:53:54 +01:00
1328 lines
47 KiB
Plaintext
1328 lines
47 KiB
Plaintext
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HYDROGEN
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S 5
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1 1776.7755600 0.0000440
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2 254.0177120 0.0003720
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S 1
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S 1
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S 1
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S 1
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S 1
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P 1
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P 1
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P 1
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P 1
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P 1
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D 1
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D 1
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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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G 1
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G 1
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H 1
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1 2.6530000 1.0000000
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HELIUM
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S 5
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S 1
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S 1
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1 2.0880000 1.0000000
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S 1
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S 1
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S 1
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P 1
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P 1
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P 1
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P 1
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P 1
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D 1
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D 1
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1 1.9100000 1.0000000
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D 1
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1 4.8860000 1.0000000
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D 1
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1 12.4980000 1.0000000
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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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H 1
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BORON
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S 11
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S 11
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S 1
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1 1.6180000 1.0000000
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S 1
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1 0.6270000 1.0000000
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S 1
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1 0.2934000 1.0000000
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S 1
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1 0.1310000 1.0000000
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S 1
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1 0.0581500 1.0000000
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P 5
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1 192.5000000 0.00013490
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2 45.6400000 0.00114741
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3 14.7500000 0.00584793
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4 5.5030000 0.02117091
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5 2.2220000 0.06266872
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P 1
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1 0.9590000 1.0000000
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P 1
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1 0.4314000 1.0000000
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P 1
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1 0.1969000 1.0000000
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P 1
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P 1
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D 1
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1 2.8860000 1.0000000
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D 1
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1 1.2670000 1.0000000
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D 1
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1 0.5560000 1.0000000
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D 1
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1 0.2440000 1.0000000
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D 1
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1 0.1070000 1.0000000
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F 1
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1 1.6510000 1.0000000
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F 1
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1 0.8002000 1.0000000
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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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H 1
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H 1
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I 1
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1 0.9847000 1.0000000
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CARBON
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S 11
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S 11
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S 1
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1 2.4260000 1.0000000
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S 1
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1 0.9673000 1.0000000
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S 1
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1 0.4456000 1.0000000
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S 1
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1 0.1971000 1.0000000
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S 1
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1 0.0863500 1.0000000
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P 5
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1 295.2000000 0.00014249
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P 1
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P 1
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P 1
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D 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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H 1
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H 1
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I 1
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1 1.4910000 1.0000000
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NITROGEN
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S 11
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S 11
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S 1
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S 1
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S 1
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S 1
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S 1
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P 5
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D 1
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D 1
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I 1
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OXYGEN
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||
|
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D 1
|
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|
|
1 3.5970000 1.0000000
|
||
|
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D 1
|
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|
|
1 1.5680000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6840000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2980000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 5.4300000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.4160000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.0750000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4780000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 5.2110000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 2.1900000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.9200000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 3.8720000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.5050000 1.0000000
|
||
|
|
I 1
|
||
|
|
1 2.7730000 1.0000000
|
||
|
|
|
||
|
|
FLUORINE
|
||
|
|
S 11
|
||
|
|
1 723500.0000000 0.00000556
|
||
|
|
2 108400.0000000 0.00004318
|
||
|
|
3 24680.0000000 0.00022700
|
||
|
|
4 6990.0000000 0.00095803
|
||
|
|
5 2282.0000000 0.00347015
|
||
|
|
6 824.6000000 0.01118526
|
||
|
|
7 321.8000000 0.03232880
|
||
|
|
8 133.5000000 0.08279545
|
||
|
|
9 58.1100000 0.17988024
|
||
|
|
10 26.2800000 0.30557831
|
||
|
|
11 12.2400000 0.34026839
|
||
|
|
S 11
|
||
|
|
1 723500.0000000 -0.00000129
|
||
|
|
2 108400.0000000 -0.00000999
|
||
|
|
3 24680.0000000 -0.00005260
|
||
|
|
4 6990.0000000 -0.00022172
|
||
|
|
5 2282.0000000 -0.00080692
|
||
|
|
6 824.6000000 -0.00260817
|
||
|
|
7 321.8000000 -0.00767402
|
||
|
|
8 133.5000000 -0.02019353
|
||
|
|
9 58.1100000 -0.04718752
|
||
|
|
10 26.2800000 -0.09158009
|
||
|
|
11 12.2400000 -0.14048558
|
||
|
|
S 1
|
||
|
|
1 5.7470000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.3650000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.0710000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4681000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1994000 1.0000000
|
||
|
|
P 5
|
||
|
|
1 660.0000000 0.00017721
|
||
|
|
2 156.4000000 0.00152691
|
||
|
|
3 50.6400000 0.00807207
|
||
|
|
4 19.0800000 0.03074021
|
||
|
|
5 7.8720000 0.09011914
|
||
|
|
P 1
|
||
|
|
1 3.4490000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.5450000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.6864000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2986000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1245000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 10.5730000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 4.6130000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.0130000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.8780000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3830000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 7.5630000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 3.3300000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.4660000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.6450000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 6.7350000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 2.7830000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.1500000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 5.0880000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.9370000 1.0000000
|
||
|
|
I 1
|
||
|
|
1 3.5810000 1.0000000
|
||
|
|
|
||
|
|
NEON
|
||
|
|
S 11
|
||
|
|
1 902400.0000000 0.00000551
|
||
|
|
2 135100.0000000 0.00004282
|
||
|
|
3 30750.0000000 0.00022514
|
||
|
|
4 8710.0000000 0.00095016
|
||
|
|
5 2842.0000000 0.00344719
|
||
|
|
6 1026.0000000 0.01112545
|
||
|
|
7 400.1000000 0.03220568
|
||
|
|
8 165.9000000 0.08259891
|
||
|
|
9 72.2100000 0.17990564
|
||
|
|
10 32.6600000 0.30605208
|
||
|
|
11 15.2200000 0.34012559
|
||
|
|
S 11
|
||
|
|
1 902400.0000000 -0.00000129
|
||
|
|
2 135100.0000000 -0.00001005
|
||
|
|
3 30750.0000000 -0.00005293
|
||
|
|
4 8710.0000000 -0.00022312
|
||
|
|
5 2842.0000000 -0.00081338
|
||
|
|
6 1026.0000000 -0.00263230
|
||
|
|
7 400.1000000 -0.00775910
|
||
|
|
8 165.9000000 -0.02045277
|
||
|
|
9 72.2100000 -0.04797505
|
||
|
|
10 32.6600000 -0.09340086
|
||
|
|
11 15.2200000 -0.14277215
|
||
|
|
S 1
|
||
|
|
1 7.1490000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.9570000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.3350000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.5816000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2463000 1.0000000
|
||
|
|
P 5
|
||
|
|
1 815.6000000 0.00018376
|
||
|
|
2 193.3000000 0.00158509
|
||
|
|
3 62.6000000 0.00841464
|
||
|
|
4 23.6100000 0.03220033
|
||
|
|
5 9.7620000 0.09396390
|
||
|
|
P 1
|
||
|
|
1 4.2810000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.9150000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.8476000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3660000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1510000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 13.3170000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 5.8030000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.5290000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.1020000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4800000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 10.3560000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 4.5380000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.9890000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.8710000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 8.3450000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 3.4170000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.3990000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 6.5190000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 2.4470000 1.0000000
|
||
|
|
I 1
|
||
|
|
1 4.4890000 1.0000000
|
||
|
|
|
||
|
|
ALUMINUM
|
||
|
|
S 16
|
||
|
|
1 3652000.0000000 0.0000019
|
||
|
|
2 546800.0000000 0.0000145
|
||
|
|
3 124500.0000000 0.0000762
|
||
|
|
4 35440.0000000 0.0003158
|
||
|
|
5 11840.0000000 0.0010974
|
||
|
|
6 4434.0000000 0.0033697
|
||
|
|
7 1812.0000000 0.0093222
|
||
|
|
8 791.5000000 0.0237992
|
||
|
|
9 361.0000000 0.0568191
|
||
|
|
10 169.5000000 0.1224680
|
||
|
|
11 81.6800000 0.2238970
|
||
|
|
12 40.2800000 0.3134460
|
||
|
|
13 20.2500000 0.2749750
|
||
|
|
14 10.2300000 0.1105640
|
||
|
|
15 4.8020000 0.0119215
|
||
|
|
16 2.3390000 0.0006528
|
||
|
|
S 16
|
||
|
|
1 3652000.0000000 -0.0000005
|
||
|
|
2 546800.0000000 -0.0000038
|
||
|
|
3 124500.0000000 -0.0000198
|
||
|
|
4 35440.0000000 -0.0000821
|
||
|
|
5 11840.0000000 -0.0002858
|
||
|
|
6 4434.0000000 -0.0008785
|
||
|
|
7 1812.0000000 -0.0024482
|
||
|
|
8 791.5000000 -0.0063100
|
||
|
|
9 361.0000000 -0.0154854
|
||
|
|
10 169.5000000 -0.0349589
|
||
|
|
11 81.6800000 -0.0707729
|
||
|
|
12 40.2800000 -0.1194230
|
||
|
|
13 20.2500000 -0.1488420
|
||
|
|
14 10.2300000 -0.0590465
|
||
|
|
15 4.8020000 0.2166930
|
||
|
|
16 2.3390000 0.4765570
|
||
|
|
S 16
|
||
|
|
1 3652000.0000000 0.0000001
|
||
|
|
2 546800.0000000 0.0000009
|
||
|
|
3 124500.0000000 0.0000046
|
||
|
|
4 35440.0000000 0.0000190
|
||
|
|
5 11840.0000000 0.0000659
|
||
|
|
6 4434.0000000 0.0002031
|
||
|
|
7 1812.0000000 0.0005647
|
||
|
|
8 791.5000000 0.0014620
|
||
|
|
9 361.0000000 0.0035794
|
||
|
|
10 169.5000000 0.0081516
|
||
|
|
11 81.6800000 0.0165276
|
||
|
|
12 40.2800000 0.0285467
|
||
|
|
13 20.2500000 0.0361484
|
||
|
|
14 10.2300000 0.0153804
|
||
|
|
15 4.8020000 -0.0612141
|
||
|
|
16 2.3390000 -0.1512630
|
||
|
|
S 1
|
||
|
|
1 1.1630000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.5882000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2311000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1027000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0452100 1.0000000
|
||
|
|
P 9
|
||
|
|
1 2884.0000000 0.0000638
|
||
|
|
2 683.2000000 0.0005631
|
||
|
|
3 222.0000000 0.0031691
|
||
|
|
4 84.8200000 0.0132401
|
||
|
|
5 35.8100000 0.0433403
|
||
|
|
6 16.2200000 0.1119500
|
||
|
|
7 7.7020000 0.2177960
|
||
|
|
8 3.7410000 0.3116750
|
||
|
|
9 1.8310000 0.3167220
|
||
|
|
P 9
|
||
|
|
1 2884.0000000 -0.0000080
|
||
|
|
2 683.2000000 -0.0000651
|
||
|
|
3 222.0000000 -0.0003999
|
||
|
|
4 84.8200000 -0.0015369
|
||
|
|
5 35.8100000 -0.0055644
|
||
|
|
6 16.2200000 -0.0131106
|
||
|
|
7 7.7020000 -0.0297200
|
||
|
|
8 3.7410000 -0.0347195
|
||
|
|
9 1.8310000 -0.0551621
|
||
|
|
P 1
|
||
|
|
1 0.8878000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3989000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1718000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0729800 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0306900 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.2143000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.9449000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4032000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1721000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0734300 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.8756000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4472000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2284000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1167000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.6952000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.3771000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.2046000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.6560000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.3300000 1.0000000
|
||
|
|
I 1
|
||
|
|
1 0.5302000 1.0000000
|
||
|
|
|
||
|
|
SILICON
|
||
|
|
S 16
|
||
|
|
1 4465000.0000000 0.0000017
|
||
|
|
2 668500.0000000 0.0000136
|
||
|
|
3 152200.0000000 0.0000714
|
||
|
|
4 43300.0000000 0.0002973
|
||
|
|
5 14410.0000000 0.0010383
|
||
|
|
6 5394.0000000 0.0031747
|
||
|
|
7 2212.0000000 0.0087324
|
||
|
|
8 968.1000000 0.0223830
|
||
|
|
9 441.2000000 0.0537273
|
||
|
|
10 207.1000000 0.1166490
|
||
|
|
11 99.8000000 0.2159780
|
||
|
|
12 49.2400000 0.3095660
|
||
|
|
13 24.7400000 0.2839450
|
||
|
|
14 12.4700000 0.1222320
|
||
|
|
15 5.7950000 0.0141952
|
||
|
|
16 2.8300000 0.0003121
|
||
|
|
S 16
|
||
|
|
1 4465000.0000000 -0.0000005
|
||
|
|
2 668500.0000000 -0.0000036
|
||
|
|
3 152200.0000000 -0.0000190
|
||
|
|
4 43300.0000000 -0.0000791
|
||
|
|
5 14410.0000000 -0.0002769
|
||
|
|
6 5394.0000000 -0.0008472
|
||
|
|
7 2212.0000000 -0.0023478
|
||
|
|
8 968.1000000 -0.0060705
|
||
|
|
9 441.2000000 -0.0149711
|
||
|
|
10 207.1000000 -0.0339729
|
||
|
|
11 99.8000000 -0.0694584
|
||
|
|
12 49.2400000 -0.1190010
|
||
|
|
13 24.7400000 -0.1536450
|
||
|
|
14 12.4700000 -0.0704684
|
||
|
|
15 5.7950000 0.2131490
|
||
|
|
16 2.8300000 0.4915960
|
||
|
|
S 16
|
||
|
|
1 4465000.0000000 0.0000001
|
||
|
|
2 668500.0000000 0.0000009
|
||
|
|
3 152200.0000000 0.0000049
|
||
|
|
4 43300.0000000 0.0000203
|
||
|
|
5 14410.0000000 0.0000709
|
||
|
|
6 5394.0000000 0.0002172
|
||
|
|
7 2212.0000000 0.0006013
|
||
|
|
8 968.1000000 0.0015591
|
||
|
|
9 441.2000000 0.0038443
|
||
|
|
10 207.1000000 0.0087797
|
||
|
|
11 99.8000000 0.0180388
|
||
|
|
12 49.2400000 0.0315224
|
||
|
|
13 24.7400000 0.0416905
|
||
|
|
14 12.4700000 0.0200973
|
||
|
|
15 5.7950000 -0.0667484
|
||
|
|
16 2.8300000 -0.1819060
|
||
|
|
S 1
|
||
|
|
1 1.4070000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.6995000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3083000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1385000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0614500 1.0000000
|
||
|
|
P 9
|
||
|
|
1 3572.0000000 0.0000599
|
||
|
|
2 846.0000000 0.0005296
|
||
|
|
3 274.8000000 0.0029958
|
||
|
|
4 105.0000000 0.0126335
|
||
|
|
5 44.3500000 0.0419044
|
||
|
|
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CHLORINE
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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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||
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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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||
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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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