mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-16 19:13:50 +01:00
646 lines
21 KiB
Plaintext
646 lines
21 KiB
Plaintext
CARBON
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NITROGEN
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OXYGEN
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FLUORINE
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SULFUR
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10 13149.2450000 -0.87520661E-4
|
|
11 6545.1692000 -0.21103236E-3
|
|
12 3257.9239000 -0.49767312E-3
|
|
13 1621.6645000 -0.11840931E-2
|
|
14 807.1998400 -0.27474376E-2
|
|
15 401.7918600 -0.62804034E-2
|
|
16 199.9959500 -0.13515810E-1
|
|
17 99.54999800 -0.26818906E-1
|
|
18 49.55201500 -0.44279856E-1
|
|
19 24.66501500 -0.47655137E-1
|
|
20 12.27726000 0.69191566E-2
|
|
21 6.111129800 0.1275718473
|
|
S 1
|
|
1 3.041876500 1.0000000
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|
S 1
|
|
1 1.514124700 1.0000000
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|
S 1
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|
1 0.753670820 1.0000000
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S 1
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|
1 0.375147250 1.0000000
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S 1
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1 0.186733320 1.0000000
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S 1
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|
1 0.092948394 1.0000000
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S 1
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1 0.0371790 1.0000000
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P 12
|
|
1 9780.0262000 0.14400789E-4
|
|
2 4800.6372000 0.14765406E-4
|
|
3 2356.4475000 0.10011551E-3
|
|
4 1156.6891000 0.29000274E-3
|
|
5 567.7740000 0.10415811E-2
|
|
6 278.6983300 0.34037782E-2
|
|
7 136.8022500 0.10841169E-1
|
|
8 67.15094300 0.31942317E-1
|
|
9 32.96180500 0.84894757E-1
|
|
10 16.17967700 0.1856741163
|
|
11 7.941978900 0.3046790243
|
|
12 3.898410800 0.3454515448
|
|
P 12
|
|
1 9780.0262000 0.36505507E-5
|
|
2 4800.6372000 0.38364739E-5
|
|
3 2356.4475000 0.25279606E-4
|
|
4 1156.6891000 0.74471021E-4
|
|
5 567.7740000 0.26448086E-3
|
|
6 278.6983300 0.87332482E-3
|
|
7 136.8022500 0.27778292E-2
|
|
8 67.15094300 0.82927386E-2
|
|
9 32.96180500 0.22358523E-1
|
|
10 16.17967700 0.50261912E-1
|
|
11 7.941978900 0.84322121E-1
|
|
12 3.898410800 0.1027551345
|
|
P 1
|
|
1 1.913579300 1.0000000
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|
P 1
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|
1 0.939302210 1.0000000
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P 1
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|
1 0.461067190 1.0000000
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|
P 1
|
|
1 0.226320080 1.0000000
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|
P 1
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|
1 0.111091790 1.0000000
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|
P 1
|
|
1 0.054530669 1.0000000
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|
P 1
|
|
1 0.0218120 1.0000000
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D 1
|
|
1 8.1157469 1.0000000
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|
D 1
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|
1 3.6595333 1.0000000
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D 1
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|
1 1.6501480 1.0000000
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D 1
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|
1 0.7440808 1.0000000
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D 1
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|
1 0.3355191 1.0000000
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D 1
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|
1 0.1512915 1.0000000
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D 1
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|
1 0.0343800 1.0000000
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F 1
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|
1 1.7321483 1.0000000
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F 1
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|
1 0.7770966 1.0000000
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F 1
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|
1 0.3486301 1.0000000
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F 1
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|
1 0.1564065 1.0000000
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F 1
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|
1 0.0701689 1.0000000
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F 1
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|
1 0.0219300 1.0000000
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G 1
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1 1.5999868 1.0000000
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G 1
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1 0.9809852 1.0000000
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G 1
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1 0.6014624 1.0000000
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G 1
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1 0.3687691 1.0000000
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G 1
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1 0.1843800 1.0000000
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H 1
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1 1.5347571 1.0000000
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H 1
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1 0.9157262 1.0000000
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H 1
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|
1 0.5463760 1.0000000
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H 1
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1 0.3035400 1.0000000
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I 1
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|
1 1.5000000 1.0000000
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|
I 1
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|
1 0.7570000 1.0000000
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|
I 1
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|
1 0.4450000 1.0000000
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K 1
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|
1 1.2090000 1.0000000
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K 1
|
|
1 0.7110000 1.0000000
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|
|
|