2020-10-26 14:52:11 +01:00
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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: pV6Z
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! Description: V6Z5P Valence Sextuple Zeta + Polarization on All
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! Atoms
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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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2020-01-17 13:57:03 +01:00
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HYDROGEN
|
2020-10-26 14:52:11 +01:00
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S 10
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1 1776.77556 0.000044
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2 254.017712 0.000372
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3 54.6980390 0.002094
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4 15.0183440 0.008863
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5 4.91507800 0.030540
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6 1.79492400 0.090342
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7 0.71071600 0.213239
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8 0.30480200 0.352350
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9 0.13804600 0.339657
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10 0.06215700 0.107330
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 1.79492400 1.0
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.71071600 1.0
|
2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.30480200 1.0
|
2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.13804600 1.0
|
2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.06215700 1.0
|
2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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|
1 4.3950 1.000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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|
1 1.9950 1.000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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|
1 0.9060 1.000000
|
2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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|
1 0.4110 1.0
|
2020-01-17 13:57:03 +01:00
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|
P 1
|
2020-10-26 14:52:11 +01:00
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1 0.1866 1.0
|
2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 4.9740 1.000000
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2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 2.2150 1.000000
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2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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|
1 0.9860 1.000000
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2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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|
1 0.4390 1.0
|
2020-01-17 13:57:03 +01:00
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|
F 1
|
2020-10-26 14:52:11 +01:00
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|
1 3.6650 1.000000
|
2020-01-17 13:57:03 +01:00
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|
|
F 1
|
2020-10-26 14:52:11 +01:00
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|
|
1 1.6190 1.000000
|
2020-01-17 13:57:03 +01:00
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F 1
|
2020-10-26 14:52:11 +01:00
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|
|
1 0.7150 1.0
|
2020-01-17 13:57:03 +01:00
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|
|
G 1
|
2020-10-26 14:52:11 +01:00
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|
1 3.4480 1.0
|
2020-01-17 13:57:03 +01:00
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|
G 1
|
2020-10-26 14:52:11 +01:00
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|
1 1.3120 1.0
|
2020-01-17 13:57:03 +01:00
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|
|
H 1
|
2020-10-26 14:52:11 +01:00
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1 2.7580 1.0
|
2020-01-17 13:57:03 +01:00
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|
CARBON
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S 11
|
2020-10-26 14:52:11 +01:00
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|
1 312229.0 0.000006
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|
2 46749.69 0.000044
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|
|
3 10638.55 0.000232
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|
|
4 3013.287 0.000979
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|
5 983.0464 0.003550
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6 354.8877 0.011439
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7 138.4034 0.033002
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|
8 57.36184 0.083996
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|
9 24.92838 0.180684
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|
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|
|
10 11.22964 0.304989
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|
11 5.201549 0.341288
|
2020-01-17 13:57:03 +01:00
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|
S 11
|
2020-10-26 14:52:11 +01:00
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|
1 312229.0 0.000001
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|
|
2 46749.69 0.000009
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|
|
|
|
3 10638.55 0.000049
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|
|
|
4 3013.287 0.000209
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|
|
|
|
5 983.0464 0.000760
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|
|
|
|
6 354.8877 0.002454
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|
|
|
|
7 138.4034 0.007202
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|
|
|
|
8 57.36184 0.018795
|
|
|
|
|
9 24.92838 0.043249
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|
|
|
|
10 11.22964 0.082621
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|
11 5.201549 0.128518
|
2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 2.426564 1.0
|
2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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|
1 0.967344 1.0
|
2020-01-17 13:57:03 +01:00
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|
S 1
|
2020-10-26 14:52:11 +01:00
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|
|
1 0.445599 1.0
|
2020-01-17 13:57:03 +01:00
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|
|
S 1
|
2020-10-26 14:52:11 +01:00
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|
1 0.197122 1.0
|
2020-01-17 13:57:03 +01:00
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|
S 1
|
2020-10-26 14:52:11 +01:00
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1 0.086347 1.0
|
2020-01-17 13:57:03 +01:00
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P 6
|
2020-10-26 14:52:11 +01:00
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|
1 478.6415 0.000062
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2 113.4184 0.000537
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|
|
3 36.81623 0.002926
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|
|
4 13.96492 0.011503
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|
|
5 5.780787 0.035721
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|
|
6 2.543594 0.093120
|
2020-01-17 13:57:03 +01:00
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|
|
P 1
|
2020-10-26 14:52:11 +01:00
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|
|
1 1.173779 1.0
|
2020-01-17 13:57:03 +01:00
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|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.553675 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.262173 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.123617 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.056671 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 5.5584 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 2.316000 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.965000 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.402083 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.167535 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
F 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 2.862909 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
F 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.192879 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
F 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.497033 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
F 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.207097 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
G 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 3.126000 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
G 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.340000 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
G 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.558333 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
H 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.905510 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
H 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.793962 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
I 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.50900 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
|
|
|
|
|
NITROGEN
|
|
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|
|
S 11
|
2020-10-26 14:52:11 +01:00
|
|
|
1 432381.1 0.000006
|
|
|
|
|
2 64743.42 0.000043
|
|
|
|
|
3 14733.70 0.000229
|
|
|
|
|
4 4173.254 0.000965
|
|
|
|
|
5 1361.477 0.003500
|
|
|
|
|
6 491.5049 0.011284
|
|
|
|
|
7 191.6857 0.032599
|
|
|
|
|
8 79.45499 0.083230
|
|
|
|
|
9 34.54968 0.179930
|
|
|
|
|
10 15.58673 0.304955
|
|
|
|
|
11 7.235444 0.341159
|
2020-01-17 13:57:03 +01:00
|
|
|
S 11
|
2020-10-26 14:52:11 +01:00
|
|
|
1 432381.1 0.000001
|
|
|
|
|
2 64743.42 0.000010
|
|
|
|
|
3 14733.70 0.000050
|
|
|
|
|
4 4173.254 0.000213
|
|
|
|
|
5 1361.477 0.000775
|
|
|
|
|
6 491.5049 0.002504
|
|
|
|
|
7 191.6857 0.007362
|
|
|
|
|
8 79.45499 0.019286
|
|
|
|
|
9 34.54968 0.044699
|
|
|
|
|
10 15.58673 0.086048
|
|
|
|
|
11 7.235444 0.133249
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 3.383739 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.369728 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.625089 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.274819 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.119209 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
P 6
|
2020-10-26 14:52:11 +01:00
|
|
|
1 673.5556 0.000064
|
|
|
|
|
2 159.5845 0.000562
|
|
|
|
|
3 51.80170 0.003085
|
|
|
|
|
4 19.67343 0.012298
|
|
|
|
|
5 8.175345 0.038625
|
|
|
|
|
6 3.616131 0.099815
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.673414 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.789246 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.372339 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.174038 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.078681 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 7.678080 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 3.199200 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.333000 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.555417 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.231424 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
F 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 4.008073 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
F 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.670030 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
F 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.695846 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
F 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.289936 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
G 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 4.063200 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
G 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.693000 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
G 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.705417 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
H 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 2.779253 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
H 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.158022 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
I 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 2.22200 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
|
|
|
|
|
OXYGEN
|
2020-10-26 14:52:11 +01:00
|
|
|
S 16
|
|
|
|
|
1 570979.8 0.000006
|
|
|
|
|
2 85496.90 0.000043
|
|
|
|
|
3 19456.65 0.000227
|
|
|
|
|
4 5511.030 0.000957
|
|
|
|
|
5 1797.919 0.003472
|
|
|
|
|
6 649.0677 0.011196
|
|
|
|
|
7 253.1386 0.032375
|
|
|
|
|
8 104.9379 0.082835
|
|
|
|
|
9 45.65036 0.179668
|
|
|
|
|
10 20.61762 0.305201
|
|
|
|
|
11 9.586759 0.340889
|
|
|
|
|
12 4.492510 0.177422
|
|
|
|
|
13 1.836943 0.020470
|
|
|
|
|
14 0.834803 -0.000959
|
|
|
|
|
15 0.365722 0.001053
|
|
|
|
|
16 0.157034 -0.000096
|
|
|
|
|
S 16
|
|
|
|
|
1 570979.8 -0.000001
|
|
|
|
|
2 85496.90 -0.000010
|
|
|
|
|
3 19456.65 -0.000051
|
|
|
|
|
4 5511.030 -0.000217
|
|
|
|
|
5 1797.919 -0.000791
|
|
|
|
|
6 649.0677 -0.002559
|
|
|
|
|
7 253.1386 -0.007530
|
|
|
|
|
8 104.9379 -0.019782
|
|
|
|
|
9 45.65036 -0.046086
|
|
|
|
|
10 20.61762 -0.089189
|
|
|
|
|
11 9.586759 -0.137550
|
|
|
|
|
12 4.492510 -0.105108
|
|
|
|
|
13 1.836943 0.144784
|
|
|
|
|
14 0.834803 0.441600
|
|
|
|
|
15 0.365722 0.444545
|
|
|
|
|
16 0.157034 0.128232
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 4.492510 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.836943 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.834803 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.365722 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.157034 1.0
|
|
|
|
|
P 10
|
|
|
|
|
1 525.7638 0.000167
|
|
|
|
|
2 124.6306 0.001433
|
|
|
|
|
3 40.34300 0.007548
|
|
|
|
|
4 15.17831 0.028601
|
|
|
|
|
5 6.245039 0.084361
|
|
|
|
|
6 2.732624 0.187427
|
|
|
|
|
7 1.227200 0.297953
|
|
|
|
|
8 0.549190 0.338623
|
|
|
|
|
9 0.241776 0.247233
|
|
|
|
|
10 0.102505 0.070024
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 2.732624 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.227200 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.549190 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.241776 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.102505 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 7.7002 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 3.3625 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.4684 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.6412 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.2800 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
F 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 6.2537 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
F 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 2.7084 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
F 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.1729 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
F 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.5080 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
G 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 5.0017 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
G 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 2.1158 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
G 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.8950 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
H 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 4.0207 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
H 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.5530 1.0
|
2020-01-17 13:57:03 +01:00
|
|
|
I 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 2.60 1.0
|
|
|
|
|
$END
|
