mirror of
https://github.com/pfloos/quack
synced 2024-10-31 19:23:52 +01:00
344 lines
13 KiB
Plaintext
344 lines
13 KiB
Plaintext
|
HYDROGEN
|
||
|
|
S 5
|
||
|
|
1 33.8700000 0.0060680
|
||
|
|
2 5.0950000 0.0453080
|
||
|
|
3 1.1590000 0.2028220
|
||
|
|
4 0.3258000 0.5039030
|
||
|
|
5 0.1027000 0.3834210
|
||
|
|
S 1
|
||
|
|
1 0.3258000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1027000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.4070000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3880000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.0570000 1.0000000
|
||
|
|
|
||
|
|
CARBON
|
||
|
|
S 10
|
||
|
|
1 8236.0000000 0.0005310
|
||
|
|
2 1235.0000000 0.0041080
|
||
|
|
3 280.8000000 0.0210870
|
||
|
|
4 79.2700000 0.0818530
|
||
|
|
5 25.5900000 0.2348170
|
||
|
|
6 8.9970000 0.4344010
|
||
|
|
7 3.3190000 0.3461290
|
||
|
|
8 0.9059000 0.0393780
|
||
|
|
9 0.3643000 -0.0089830
|
||
|
|
10 0.1285000 0.0023850
|
||
|
|
S 10
|
||
|
|
1 8236.0000000 -0.0001130
|
||
|
|
2 1235.0000000 -0.0008780
|
||
|
|
3 280.8000000 -0.0045400
|
||
|
|
4 79.2700000 -0.0181330
|
||
|
|
5 25.5900000 -0.0557600
|
||
|
|
6 8.9970000 -0.1268950
|
||
|
|
7 3.3190000 -0.1703520
|
||
|
|
8 0.9059000 0.1403820
|
||
|
|
9 0.3643000 0.5986840
|
||
|
|
10 0.1285000 0.3953890
|
||
|
|
S 1
|
||
|
|
1 0.9059000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1285000 1.0000000
|
||
|
|
P 5
|
||
|
|
1 18.7100000 0.0140310
|
||
|
|
2 4.1330000 0.0868660
|
||
|
|
3 1.2000000 0.2902160
|
||
|
|
4 0.3827000 0.5010080
|
||
|
|
5 0.1209000 0.3434060
|
||
|
|
P 1
|
||
|
|
1 0.3827000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1209000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0438000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0438000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.0970000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3180000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.7610000 1.0000000
|
||
|
|
|
||
|
|
NITROGEN
|
||
|
|
S 10
|
||
|
|
1 11420.0000000 0.0005230
|
||
|
|
2 1712.0000000 0.0040450
|
||
|
|
3 389.3000000 0.0207750
|
||
|
|
4 110.0000000 0.0807270
|
||
|
|
5 35.5700000 0.2330740
|
||
|
|
6 12.5400000 0.4335010
|
||
|
|
7 4.6440000 0.3474720
|
||
|
|
8 1.2930000 0.0412620
|
||
|
|
9 0.5118000 -0.0085080
|
||
|
|
10 0.1787000 0.0023840
|
||
|
|
S 10
|
||
|
|
1 11420.0000000 -0.0001150
|
||
|
|
2 1712.0000000 -0.0008950
|
||
|
|
3 389.3000000 -0.0046240
|
||
|
|
4 110.0000000 -0.0185280
|
||
|
|
5 35.5700000 -0.0573390
|
||
|
|
6 12.5400000 -0.1320760
|
||
|
|
7 4.6440000 -0.1725100
|
||
|
|
8 1.2930000 0.1518140
|
||
|
|
9 0.5118000 0.5999440
|
||
|
|
10 0.1787000 0.3874620
|
||
|
|
S 1
|
||
|
|
1 1.2930000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1787000 1.0000000
|
||
|
|
P 5
|
||
|
|
1 26.6300000 0.0146700
|
||
|
|
2 5.9480000 0.0917640
|
||
|
|
3 1.7420000 0.2986830
|
||
|
|
4 0.5550000 0.4984870
|
||
|
|
5 0.1725000 0.3370230
|
||
|
|
P 1
|
||
|
|
1 0.5550000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1725000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0639000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0639000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.6540000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4690000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.0930000 1.0000000
|
||
|
|
|
||
|
|
OXYGEN
|
||
|
|
S 10
|
||
|
|
1 15330.0000000 0.0005080
|
||
|
|
2 2299.0000000 0.0039290
|
||
|
|
3 522.4000000 0.0202430
|
||
|
|
4 147.3000000 0.0791810
|
||
|
|
5 47.5500000 0.2306870
|
||
|
|
6 16.7600000 0.4331180
|
||
|
|
7 6.2070000 0.3502600
|
||
|
|
8 1.7520000 0.0427280
|
||
|
|
9 0.6882000 -0.0081540
|
||
|
|
10 0.2384000 0.0023810
|
||
|
|
S 10
|
||
|
|
1 15330.0000000 -0.0001150
|
||
|
|
2 2299.0000000 -0.0008950
|
||
|
|
3 522.4000000 -0.0046360
|
||
|
|
4 147.3000000 -0.0187240
|
||
|
|
5 47.5500000 -0.0584630
|
||
|
|
6 16.7600000 -0.1364630
|
||
|
|
7 6.2070000 -0.1757400
|
||
|
|
8 1.7520000 0.1609340
|
||
|
|
9 0.6882000 0.6034180
|
||
|
|
10 0.2384000 0.3787650
|
||
|
|
S 1
|
||
|
|
1 1.7520000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2384000 1.0000000
|
||
|
|
P 5
|
||
|
|
1 34.4600000 0.0159280
|
||
|
|
2 7.7490000 0.0997400
|
||
|
|
3 2.2800000 0.3104920
|
||
|
|
4 0.7156000 0.4910260
|
||
|
|
5 0.2140000 0.3363370
|
||
|
|
P 1
|
||
|
|
1 0.7156000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2140000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0845000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0845000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.3140000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6450000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.4280000 1.0000000
|
||
|
|
|
||
|
|
SULFUR
|
||
|
|
S 15
|
||
|
|
1 374100.0000000 0.542140E-04
|
||
|
|
2 56050.0000000 0.420855E-03
|
||
|
|
3 12760.0000000 0.220698E-02
|
||
|
|
4 3615.0000000 0.919258E-02
|
||
|
|
5 1183.0000000 0.321123E-01
|
||
|
|
6 428.8000000 0.946683E-01
|
||
|
|
7 167.8000000 0.223630E+00
|
||
|
|
8 69.4700000 0.374393E+00
|
||
|
|
9 29.8400000 0.329108E+00
|
||
|
|
10 12.7200000 0.847038E-01
|
||
|
|
11 5.2440000 0.440851E-03
|
||
|
|
12 2.2190000 0.164827E-02
|
||
|
|
13 0.7767000 -0.622332E-03
|
||
|
|
14 0.3490000 0.301306E-03
|
||
|
|
15 0.1322000 -0.841290E-04
|
||
|
|
S 15
|
||
|
|
1 374100.0000000 -0.149837E-04
|
||
|
|
2 56050.0000000 -0.116198E-03
|
||
|
|
3 12760.0000000 -0.611583E-03
|
||
|
|
4 3615.0000000 -0.255370E-02
|
||
|
|
5 1183.0000000 -0.908708E-02
|
||
|
|
6 428.8000000 -0.277045E-01
|
||
|
|
7 167.8000000 -0.720020E-01
|
||
|
|
8 69.4700000 -0.146439E+00
|
||
|
|
9 29.8400000 -0.195150E+00
|
||
|
|
10 12.7200000 0.819193E-02
|
||
|
|
11 5.2440000 0.516601E+00
|
||
|
|
12 2.2190000 0.542178E+00
|
||
|
|
13 0.7767000 0.688430E-01
|
||
|
|
14 0.3490000 -0.918072E-02
|
||
|
|
15 0.1322000 0.226832E-02
|
||
|
|
S 15
|
||
|
|
1 374100.0000000 0.435066E-05
|
||
|
|
2 56050.0000000 0.337140E-04
|
||
|
|
3 12760.0000000 0.177674E-03
|
||
|
|
4 3615.0000000 0.741116E-03
|
||
|
|
5 1183.0000000 0.264591E-02
|
||
|
|
6 428.8000000 0.807487E-02
|
||
|
|
7 167.8000000 0.212276E-01
|
||
|
|
8 69.4700000 0.438323E-01
|
||
|
|
9 29.8400000 0.612716E-01
|
||
|
|
10 12.7200000 -0.361510E-02
|
||
|
|
11 5.2440000 -0.204510E+00
|
||
|
|
12 2.2190000 -0.381871E+00
|
||
|
|
13 0.7767000 0.826844E-01
|
||
|
|
14 0.3490000 0.714147E+00
|
||
|
|
15 0.1322000 0.393791E+00
|
||
|
|
S 1
|
||
|
|
1 0.7767000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1322000 1.0000000
|
||
|
|
P 9
|
||
|
|
1 574.4000000 0.242264E-02
|
||
|
|
2 135.8000000 0.192796E-01
|
||
|
|
3 43.1900000 0.885401E-01
|
||
|
|
4 15.8700000 0.254654E+00
|
||
|
|
5 6.2080000 0.433984E+00
|
||
|
|
6 2.4830000 0.354953E+00
|
||
|
|
7 0.8688000 0.618941E-01
|
||
|
|
8 0.3229000 -0.502977E-02
|
||
|
|
9 0.1098000 0.209813E-02
|
||
|
|
P 9
|
||
|
|
1 574.4000000 -0.620102E-03
|
||
|
|
2 135.8000000 -0.493882E-02
|
||
|
|
3 43.1900000 -0.232647E-01
|
||
|
|
4 15.8700000 -0.685195E-01
|
||
|
|
5 6.2080000 -0.123896E+00
|
||
|
|
6 2.4830000 -0.969499E-01
|
||
|
|
7 0.8688000 0.228215E+00
|
||
|
|
8 0.3229000 0.569394E+00
|
||
|
|
9 0.1098000 0.366302E+00
|
||
|
|
P 1
|
||
|
|
1 0.8688000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1098000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0405000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0405000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.7560000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.8120000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2730000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.5570000 1.0000000
|
||
|
|
|
||
|
|
CHLORINE
|
||
|
|
S 15
|
||
|
|
1 456100.0000000 0.492970E-04
|
||
|
|
2 68330.0000000 0.383029E-03
|
||
|
|
3 15550.0000000 0.200854E-02
|
||
|
|
4 4405.0000000 0.838558E-02
|
||
|
|
5 1439.0000000 0.294703E-01
|
||
|
|
6 520.4000000 0.878325E-01
|
||
|
|
7 203.1000000 0.211473E+00
|
||
|
|
8 83.9600000 0.365364E+00
|
||
|
|
9 36.2000000 0.340884E+00
|
||
|
|
10 15.8300000 0.102133E+00
|
||
|
|
11 6.3340000 0.311675E-02
|
||
|
|
12 2.6940000 0.105751E-02
|
||
|
|
13 0.9768000 -0.378000E-03
|
||
|
|
14 0.4313000 0.156136E-03
|
||
|
|
15 0.1625000 -0.514126E-04
|
||
|
|
S 15
|
||
|
|
1 456100.0000000 -0.138304E-04
|
||
|
|
2 68330.0000000 -0.107279E-03
|
||
|
|
3 15550.0000000 -0.565083E-03
|
||
|
|
4 4405.0000000 -0.236135E-02
|
||
|
|
5 1439.0000000 -0.845886E-02
|
||
|
|
6 520.4000000 -0.259638E-01
|
||
|
|
7 203.1000000 -0.686362E-01
|
||
|
|
8 83.9600000 -0.141874E+00
|
||
|
|
9 36.2000000 -0.199319E+00
|
||
|
|
10 15.8300000 -0.195662E-01
|
||
|
|
11 6.3340000 0.499741E+00
|
||
|
|
12 2.6940000 0.563736E+00
|
||
|
|
13 0.9768000 0.790325E-01
|
||
|
|
14 0.4313000 -0.835091E-02
|
||
|
|
15 0.1625000 0.232456E-02
|
||
|
|
S 15
|
||
|
|
1 456100.0000000 0.418546E-05
|
||
|
|
2 68330.0000000 0.324395E-04
|
||
|
|
3 15550.0000000 0.171105E-03
|
||
|
|
4 4405.0000000 0.714176E-03
|
||
|
|
5 1439.0000000 0.256705E-02
|
||
|
|
6 520.4000000 0.788552E-02
|
||
|
|
7 203.1000000 0.210867E-01
|
||
|
|
8 83.9600000 0.442264E-01
|
||
|
|
9 36.2000000 0.651670E-01
|
||
|
|
10 15.8300000 0.603012E-02
|
||
|
|
11 6.3340000 -0.206495E+00
|
||
|
|
12 2.6940000 -0.405871E+00
|
||
|
|
13 0.9768000 0.759558E-01
|
||
|
|
14 0.4313000 0.725661E+00
|
||
|
|
15 0.1625000 0.394423E+00
|
||
|
|
S 1
|
||
|
|
1 0.9768000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1625000 1.0000000
|
||
|
|
P 9
|
||
|
|
1 663.3000000 0.240448E-02
|
||
|
|
2 156.8000000 0.192148E-01
|
||
|
|
3 49.9800000 0.885097E-01
|
||
|
|
4 18.4200000 0.256020E+00
|
||
|
|
5 7.2400000 0.436927E+00
|
||
|
|
6 2.9220000 0.350334E+00
|
||
|
|
7 1.0220000 0.585495E-01
|
||
|
|
8 0.3818000 -0.458423E-02
|
||
|
|
9 0.1301000 0.226970E-02
|
||
|
|
P 9
|
||
|
|
1 663.3000000 -0.652145E-03
|
||
|
|
2 156.8000000 -0.519445E-02
|
||
|
|
3 49.9800000 -0.246938E-01
|
||
|
|
4 18.4200000 -0.728167E-01
|
||
|
|
5 7.2400000 -0.134030E+00
|
||
|
|
6 2.9220000 -0.947742E-01
|
||
|
|
7 1.0220000 0.262289E+00
|
||
|
|
8 0.3818000 0.564667E+00
|
||
|
|
9 0.1301000 0.341250E+00
|
||
|
|
P 1
|
||
|
|
1 1.0220000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1301000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0483000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0483000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 4.6100000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.0110000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3390000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.7060000 1.0000000
|
||
|
|
|
||
|
|
|