mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-27 05:43:31 +01:00
583 lines
17 KiB
Plaintext
583 lines
17 KiB
Plaintext
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!----------------------------------------------------------------------
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! Basis Set Exchange
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! Version 2.1.0+44.g1191679.dirty
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! https://www.basissetexchange.org
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!----------------------------------------------------------------------
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! Basis set: d-aug-cc-pV6Z
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! Description: V6Z5P Valence Sextuple Zeta + Polarization + Diffuse
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! Role: orbital
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! Version: 0 (Data from the original Basis Set Exchange)
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!----------------------------------------------------------------------
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$DATA
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HYDROGEN
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|
S 10
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|
1 1776.7755600 0.0000440
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2 254.0177120 0.0003720
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3 54.6980390 0.0020940
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4 15.0183440 0.0088630
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5 4.91507800 0.0305400
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6 1.79492400 0.0903420
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7 0.71071600 0.2132390
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8 0.30480200 0.3523500
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9 0.13804600 0.3396570
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|
10 0.06215700 0.1073300
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|
S 1
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||
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|
1 1.79492400 1.0000000
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||
|
|
S 1
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||
|
|
1 0.71071600 1.0000000
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||
|
|
S 1
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||
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|
1 0.30480200 1.0000000
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||
|
|
S 1
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||
|
|
1 0.13804600 1.0000000
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||
|
|
S 1
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||
|
|
1 0.06215700 1.0000000
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||
|
|
S 1
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||
|
|
1 0.0189 1.0000
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||
|
|
S 1
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||
|
|
1 0.00575 1.0000
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||
|
|
P 1
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||
|
|
1 8.6490000 1.0000000
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||
|
|
P 1
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||
|
|
1 3.4300000 1.0000000
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||
|
|
P 1
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||
|
|
1 1.3600000 1.0000000
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||
|
|
P 1
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||
|
|
1 0.5390000 1.0000000
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||
|
|
P 1
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||
|
|
1 0.2140000 1.0000000
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||
|
|
P 1
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||
|
|
1 0.0670 1.0000
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||
|
|
P 1
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||
|
|
1 0.0210 1.0000
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||
|
|
D 1
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||
|
|
1 4.4530000 1.0000000
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||
|
|
D 1
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||
|
|
1 1.9580000 1.0000000
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||
|
|
D 1
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||
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|
1 0.8610000 1.0000000
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||
|
|
D 1
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||
|
|
1 0.3780000 1.0000000
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||
|
|
D 1
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||
|
|
1 0.1260 1.0000
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||
|
|
D 1
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||
|
|
1 0.0420 1.0000
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||
|
|
F 1
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||
|
|
1 4.1000000 1.0000000
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||
|
|
F 1
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||
|
|
1 1.7800000 1.0000000
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||
|
|
F 1
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||
|
|
1 0.7730000 1.0000000
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||
|
|
F 1
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||
|
|
1 0.2450 1.0000
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||
|
|
F 1
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||
|
|
1 0.0777 1.0000
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||
|
|
G 1
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||
|
|
1 3.1990000 1.0000000
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||
|
|
G 1
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||
|
|
1 1.3260000 1.0000000
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||
|
|
G 1
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||
|
|
1 0.4070 1.0000
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||
|
|
G 1
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||
|
|
1 0.1250 1.0000
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||
|
|
H 1
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||
|
|
1 2.6530000 1.0000000
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||
|
|
H 1
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||
|
|
1 0.6820 1.0000
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||
|
|
H 1
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||
|
|
1 0.1750 1.0000
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||
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|
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||
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BORON
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|
S 16
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||
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|
1 210400.0000000 0.00000583
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||
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2 31500.0000000 0.00004532
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||
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|
3 7169.0000000 0.00023838
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||
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|
4 2030.0000000 0.00100570
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||
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|
5 662.5000000 0.00364496
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||
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|
6 239.2000000 0.01173628
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|
7 93.2600000 0.03380702
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||
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|
8 38.6400000 0.08556593
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||
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9 16.7800000 0.18260322
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||
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|
10 7.5410000 0.30583760
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|
11 3.4820000 0.34080347
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||
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|
12 1.6180000 0.17535036
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||
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|
13 0.6270000 0.01721834
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|
14 0.2934000 -0.00231977
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15 0.1310000 0.00101748
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16 0.0581500 -0.00018483
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S 16
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||
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|
1 210400.0000000 -0.00000118
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2 31500.0000000 -0.00000915
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|
3 7169.0000000 -0.00004819
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|
|
4 2030.0000000 -0.00020306
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||
|
|
5 662.5000000 -0.00073917
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||
|
|
6 239.2000000 -0.00238603
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||
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|
7 93.2600000 -0.00698654
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||
|
|
8 38.6400000 -0.01811594
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||
|
|
9 16.7800000 -0.04123129
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||
|
|
10 7.5410000 -0.07781353
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||
|
|
11 3.4820000 -0.12123181
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||
|
|
12 1.6180000 -0.10843020
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||
|
|
13 0.6270000 0.11016510
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||
|
|
14 0.2934000 0.41921850
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||
|
|
15 0.1310000 0.47252922
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||
|
|
16 0.0581500 0.14294499
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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
|
||
|
|
1 0.2934000 1.0000000
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||
|
|
S 1
|
||
|
|
1 0.1310000 1.0000000
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||
|
|
S 1
|
||
|
|
1 0.0581500 1.0000000
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||
|
|
S 1
|
||
|
|
1 0.02300 1.0000
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||
|
|
S 1
|
||
|
|
1 0.00910 1.0000
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||
|
|
P 10
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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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||
|
|
6 0.9590000 0.15302764
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||
|
|
7 0.4314000 0.27797889
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||
|
|
8 0.1969000 0.35888912
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||
|
|
9 0.0903300 0.27950147
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||
|
|
10 0.0406600 0.07532647
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||
|
|
P 1
|
||
|
|
1 0.9590000 1.0000000
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||
|
|
P 1
|
||
|
|
1 0.4314000 1.0000000
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||
|
|
P 1
|
||
|
|
1 0.1969000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0903300 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0406600 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.01365 1.0000
|
||
|
|
P 1
|
||
|
|
1 0.00458 1.0000
|
||
|
|
D 1
|
||
|
|
1 2.8860000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.2670000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.5560000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2440000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1070000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.03920 1.0000
|
||
|
|
D 1
|
||
|
|
1 0.01440 1.0000
|
||
|
|
F 1
|
||
|
|
1 1.6510000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.8002000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3878000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1880000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.0733 1.0000
|
||
|
|
F 1
|
||
|
|
1 0.0286 1.0000
|
||
|
|
G 1
|
||
|
|
1 1.6469000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.7889000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.3779000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.1620 1.0000
|
||
|
|
G 1
|
||
|
|
1 0.0694 1.0000
|
||
|
|
H 1
|
||
|
|
1 1.3120000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.5806000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.2880 1.0000
|
||
|
|
H 1
|
||
|
|
1 0.1430 1.0000
|
||
|
|
I 1
|
||
|
|
1 0.9847000 1.0000000
|
||
|
|
I 1
|
||
|
|
1 0.5000 1.0000
|
||
|
|
|
||
|
|
CARBON
|
||
|
|
S 16
|
||
|
|
1 312100.0000000 0.00000567
|
||
|
|
2 46740.0000000 0.00004410
|
||
|
|
3 10640.0000000 0.00023190
|
||
|
|
4 3013.0000000 0.00097897
|
||
|
|
5 982.8000000 0.00355163
|
||
|
|
6 354.8000000 0.01144061
|
||
|
|
7 138.4000000 0.03299855
|
||
|
|
8 57.3500000 0.08405347
|
||
|
|
9 24.9200000 0.18067613
|
||
|
|
10 11.2300000 0.30491140
|
||
|
|
11 5.2010000 0.34141570
|
||
|
|
12 2.4260000 0.17717867
|
||
|
|
13 0.9673000 0.01892227
|
||
|
|
14 0.4456000 -0.00171121
|
||
|
|
15 0.1971000 0.00103578
|
||
|
|
16 0.0863500 -0.00015204
|
||
|
|
S 16
|
||
|
|
1 312100.0000000 -0.00000121
|
||
|
|
2 46740.0000000 -0.00000939
|
||
|
|
3 10640.0000000 -0.00004947
|
||
|
|
4 3013.0000000 -0.00020857
|
||
|
|
5 982.8000000 -0.00076015
|
||
|
|
6 354.8000000 -0.00245469
|
||
|
|
7 138.4000000 -0.00720153
|
||
|
|
8 57.3500000 -0.01880742
|
||
|
|
9 24.9200000 -0.04325001
|
||
|
|
10 11.2300000 -0.08259733
|
||
|
|
11 5.2010000 -0.12857592
|
||
|
|
12 2.4260000 -0.10760284
|
||
|
|
13 0.9673000 0.12407734
|
||
|
|
14 0.4456000 0.42851768
|
||
|
|
15 0.1971000 0.46123320
|
||
|
|
16 0.0863500 0.13761657
|
||
|
|
S 1
|
||
|
|
1 2.4260000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.9673000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4456000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1971000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0863500 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.03540 1.0000
|
||
|
|
S 1
|
||
|
|
1 0.0145 1.0000
|
||
|
|
P 10
|
||
|
|
1 295.2000000 0.00014249
|
||
|
|
2 69.9800000 0.00122010
|
||
|
|
3 22.6400000 0.00633696
|
||
|
|
4 8.4850000 0.02351875
|
||
|
|
5 3.4590000 0.06990447
|
||
|
|
6 1.5040000 0.16546049
|
||
|
|
7 0.6783000 0.28710436
|
||
|
|
8 0.3087000 0.35280269
|
||
|
|
9 0.1400000 0.26533663
|
||
|
|
10 0.0617800 0.07173361
|
||
|
|
P 1
|
||
|
|
1 1.5040000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.6783000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3087000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1400000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0617800 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.02376 1.0000
|
||
|
|
P 1
|
||
|
|
1 0.0091 1.0000
|
||
|
|
D 1
|
||
|
|
1 4.5420000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.9790000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.8621000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3756000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1636000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.06360 1.0000
|
||
|
|
D 1
|
||
|
|
1 0.0247 1.0000
|
||
|
|
F 1
|
||
|
|
1 2.6310000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.2550000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.5988000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2857000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1180 1.0000
|
||
|
|
F 1
|
||
|
|
1 0.0487 1.0000
|
||
|
|
G 1
|
||
|
|
1 2.6520000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.2040000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.5470000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.2540 1.0000
|
||
|
|
G 1
|
||
|
|
1 0.1180 1.0000
|
||
|
|
H 1
|
||
|
|
1 2.0300000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.8511000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.4510 1.0000
|
||
|
|
H 1
|
||
|
|
1 0.2390 1.0000
|
||
|
|
I 1
|
||
|
|
1 1.4910000 1.0000000
|
||
|
|
I 1
|
||
|
|
1 0.7760 1.0000
|
||
|
|
|
||
|
|
NITROGEN
|
||
|
|
S 16
|
||
|
|
1 432300.0000000 0.00000559
|
||
|
|
2 64700.0000000 0.00004351
|
||
|
|
3 14720.0000000 0.00022893
|
||
|
|
4 4170.0000000 0.00096502
|
||
|
|
5 1361.0000000 0.00350219
|
||
|
|
6 491.2000000 0.01129212
|
||
|
|
7 191.6000000 0.03261283
|
||
|
|
8 79.4100000 0.08329727
|
||
|
|
9 34.5300000 0.17998566
|
||
|
|
10 15.5800000 0.30500351
|
||
|
|
11 7.2320000 0.34115932
|
||
|
|
12 3.3820000 0.17748269
|
||
|
|
13 1.3690000 0.01988409
|
||
|
|
14 0.6248000 -0.00124663
|
||
|
|
15 0.2747000 0.00104011
|
||
|
|
16 0.1192000 -0.00012659
|
||
|
|
S 16
|
||
|
|
1 432300.0000000 -0.00000123
|
||
|
|
2 64700.0000000 -0.00000958
|
||
|
|
3 14720.0000000 -0.00005051
|
||
|
|
4 4170.0000000 -0.00021264
|
||
|
|
5 1361.0000000 -0.00077534
|
||
|
|
6 491.2000000 -0.00250624
|
||
|
|
7 191.6000000 -0.00736529
|
||
|
|
8 79.4100000 -0.01930167
|
||
|
|
9 34.5300000 -0.04471738
|
||
|
|
10 15.5800000 -0.08606647
|
||
|
|
11 7.2320000 -0.13329627
|
||
|
|
12 3.3820000 -0.10596548
|
||
|
|
13 1.3690000 0.13466734
|
||
|
|
14 0.6248000 0.43394007
|
||
|
|
15 0.2747000 0.45294902
|
||
|
|
16 0.1192000 0.13402164
|
||
|
|
S 1
|
||
|
|
1 3.3820000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.3690000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.6248000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2747000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1192000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.04714 1.0000
|
||
|
|
S 1
|
||
|
|
1 0.0186 1.0000
|
||
|
|
P 10
|
||
|
|
1 415.9000000 0.00014841
|
||
|
|
2 98.6100000 0.00127634
|
||
|
|
3 31.9200000 0.00670242
|
||
|
|
4 12.0000000 0.02526170
|
||
|
|
5 4.9190000 0.07518943
|
||
|
|
6 2.1480000 0.17401505
|
||
|
|
7 0.9696000 0.29279209
|
||
|
|
8 0.4399000 0.34826478
|
||
|
|
9 0.1978000 0.25593655
|
||
|
|
10 0.0860300 0.06947929
|
||
|
|
P 1
|
||
|
|
1 2.1480000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.9696000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.4399000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1978000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0860300 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.03150 1.0000
|
||
|
|
P 1
|
||
|
|
1 0.0115 1.0000
|
||
|
|
D 1
|
||
|
|
1 6.7170000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.8960000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.2490000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.5380000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2320000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0874 1.0000
|
||
|
|
D 1
|
||
|
|
1 0.0329 1.0000
|
||
|
|
F 1
|
||
|
|
1 3.8290000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.7950000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.8410000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3940000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1510 1.0000
|
||
|
|
F 1
|
||
|
|
1 0.0579 1.0000
|
||
|
|
G 1
|
||
|
|
1 3.8560000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.7020000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.7510000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.3260 1.0000
|
||
|
|
G 1
|
||
|
|
1 0.1420 1.0000
|
||
|
|
H 1
|
||
|
|
1 2.8750000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.1700000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.5870 1.0000
|
||
|
|
H 1
|
||
|
|
1 0.2950 1.0000
|
||
|
|
I 1
|
||
|
|
1 2.0990000 1.0000000
|
||
|
|
I 1
|
||
|
|
1 1.0410 1.0000
|
||
|
|
|
||
|
|
OXYGEN
|
||
|
|
S 16
|
||
|
|
1 570800.0000000 0.00000555
|
||
|
|
2 85480.0000000 0.00004311
|
||
|
|
3 19460.0000000 0.00022667
|
||
|
|
4 5512.0000000 0.00095637
|
||
|
|
5 1798.0000000 0.00347320
|
||
|
|
6 648.9000000 0.01119778
|
||
|
|
7 253.1000000 0.03238766
|
||
|
|
8 104.9000000 0.08285977
|
||
|
|
9 45.6500000 0.17958381
|
||
|
|
10 20.6200000 0.30522110
|
||
|
|
11 9.5870000 0.34089349
|
||
|
|
12 4.4930000 0.17742611
|
||
|
|
13 1.8370000 0.02049107
|
||
|
|
14 0.8349000 -0.00096807
|
||
|
|
15 0.3658000 0.00105715
|
||
|
|
16 0.1570000 -0.00009721
|
||
|
|
S 16
|
||
|
|
1 570800.0000000 -0.00000126
|
||
|
|
2 85480.0000000 -0.00000977
|
||
|
|
3 19460.0000000 -0.00005148
|
||
|
|
4 5512.0000000 -0.00021696
|
||
|
|
5 1798.0000000 -0.00079162
|
||
|
|
6 648.9000000 -0.00255900
|
||
|
|
7 253.1000000 -0.00753313
|
||
|
|
8 104.9000000 -0.01978897
|
||
|
|
9 45.6500000 -0.04606288
|
||
|
|
10 20.6200000 -0.08919560
|
||
|
|
11 9.5870000 -0.13754216
|
||
|
|
12 4.4930000 -0.10511948
|
||
|
|
13 1.8370000 0.14477143
|
||
|
|
14 0.8349000 0.44146336
|
||
|
|
15 0.3658000 0.44468145
|
||
|
|
16 0.1570000 0.12824259
|
||
|
|
S 1
|
||
|
|
1 4.4930000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.8370000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.8349000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3658000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1570000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.05935 1.0000
|
||
|
|
S 1
|
||
|
|
1 0.0224 1.0000
|
||
|
|
P 10
|
||
|
|
1 525.6000000 0.00016664
|
||
|
|
2 124.6000000 0.00143336
|
||
|
|
3 40.3400000 0.00754762
|
||
|
|
4 15.1800000 0.02859456
|
||
|
|
5 6.2450000 0.08438858
|
||
|
|
6 2.7320000 0.18748342
|
||
|
|
7 1.2270000 0.29790579
|
||
|
|
8 0.5492000 0.33855755
|
||
|
|
9 0.2418000 0.24726093
|
||
|
|
10 0.1025000 0.07003350
|
||
|
|
P 1
|
||
|
|
1 2.7320000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.2270000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.5492000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2418000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1025000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.03380 1.0000
|
||
|
|
P 1
|
||
|
|
1 0.0111 1.0000
|
||
|
|
D 1
|
||
|
|
1 8.2530000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.5970000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.5680000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6840000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2980000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1150 1.0000
|
||
|
|
D 1
|
||
|
|
1 0.0444 1.0000
|
||
|
|
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
|
||
|
|
F 1
|
||
|
|
1 0.1950 1.0000
|
||
|
|
F 1
|
||
|
|
1 0.0796 1.0000
|
||
|
|
G 1
|
||
|
|
1 5.2110000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 2.1900000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.9200000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.4060 1.0000
|
||
|
|
G 1
|
||
|
|
1 0.1790 1.0000
|
||
|
|
H 1
|
||
|
|
1 3.8720000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.5050000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.7480 1.0000
|
||
|
|
H 1
|
||
|
|
1 0.3720 1.0000
|
||
|
|
I 1
|
||
|
|
1 2.7730000 1.0000000
|
||
|
|
I 1
|
||
|
|
1 1.3450 1.0000
|
||
|
|
$END
|