mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 18:13:51 +01:00
298 lines
9.6 KiB
Plaintext
298 lines
9.6 KiB
Plaintext
HYDROGEN
|
|
S 5
|
|
1 1776.7755600 0.0000440
|
|
2 254.0177120 0.0003720
|
|
3 54.6980390 0.0020940
|
|
4 15.0183440 0.0088630
|
|
5 4.91507800 0.0305400
|
|
S 1
|
|
1 1.79492400 1.0000000
|
|
S 1
|
|
1 0.71071600 1.0000000
|
|
S 1
|
|
1 0.30480200 1.0000000
|
|
S 1
|
|
1 0.13804600 1.0000000
|
|
S 1
|
|
1 0.06215700 1.0000000
|
|
P 1
|
|
1 4.3950000 1.0000000
|
|
P 1
|
|
1 1.9950000 1.0000000
|
|
P 1
|
|
1 0.9060000 1.0000000
|
|
P 1
|
|
1 0.4110000 1.0000000
|
|
P 1
|
|
1 0.1866000 1.0000000
|
|
D 1
|
|
1 4.9740000 1.0000000
|
|
D 1
|
|
1 2.2150000 1.0000000
|
|
D 1
|
|
1 0.9860000 1.0000000
|
|
D 1
|
|
1 0.4390000 1.0000000
|
|
F 1
|
|
1 3.6650000 1.0000000
|
|
F 1
|
|
1 1.6190000 1.0000000
|
|
F 1
|
|
1 0.7150000 1.0000000
|
|
G 1
|
|
1 3.4480000 1.0000000
|
|
G 1
|
|
1 1.3120000 1.0000000
|
|
H 1
|
|
1 2.7580000 1.0000000
|
|
|
|
CARBON
|
|
S 11
|
|
1 312229.0000000 0.0000060
|
|
2 46749.6900000 0.0000440
|
|
3 10638.5500000 0.0002320
|
|
4 3013.2870000 0.0009790
|
|
5 983.0464000 0.0035500
|
|
6 354.8877000 0.0114390
|
|
7 138.4034000 0.0330020
|
|
8 57.3618400 0.0839960
|
|
9 24.9283800 0.1806840
|
|
10 11.2296400 0.3049890
|
|
11 5.2015490 0.3412880
|
|
S 11
|
|
1 312229.0000000 0.0000010
|
|
2 46749.6900000 0.0000090
|
|
3 10638.5500000 0.0000490
|
|
4 3013.2870000 0.0002090
|
|
5 983.0464000 0.0007600
|
|
6 354.8877000 0.0024540
|
|
7 138.4034000 0.0072020
|
|
8 57.3618400 0.0187950
|
|
9 24.9283800 0.0432490
|
|
10 11.2296400 0.0826210
|
|
11 5.2015490 0.1285180
|
|
S 1
|
|
1 2.4265640 1.0000000
|
|
S 1
|
|
1 0.9673440 1.0000000
|
|
S 1
|
|
1 0.4455990 1.0000000
|
|
S 1
|
|
1 0.1971220 1.0000000
|
|
S 1
|
|
1 0.0863470 1.0000000
|
|
P 6
|
|
1 478.6415000 0.0000620
|
|
2 113.4184000 0.0005370
|
|
3 36.8162300 0.0029260
|
|
4 13.9649200 0.0115030
|
|
5 5.7807870 0.0357210
|
|
6 2.5435940 0.0931200
|
|
P 1
|
|
1 1.1737790 1.0000000
|
|
P 1
|
|
1 0.5536750 1.0000000
|
|
P 1
|
|
1 0.2621730 1.0000000
|
|
P 1
|
|
1 0.1236170 1.0000000
|
|
P 1
|
|
1 0.0566710 1.0000000
|
|
D 1
|
|
1 5.5584000 1.0000000
|
|
D 1
|
|
1 2.3160000 1.0000000
|
|
D 1
|
|
1 0.9650000 1.0000000
|
|
D 1
|
|
1 0.4020830 1.0000000
|
|
D 1
|
|
1 0.1675350 1.0000000
|
|
F 1
|
|
1 2.8629090 1.0000000
|
|
F 1
|
|
1 1.1928790 1.0000000
|
|
F 1
|
|
1 0.4970330 1.0000000
|
|
F 1
|
|
1 0.2070970 1.0000000
|
|
G 1
|
|
1 3.1260000 1.0000000
|
|
G 1
|
|
1 1.3400000 1.0000000
|
|
G 1
|
|
1 0.5583330 1.0000000
|
|
H 1
|
|
1 1.9055100 1.0000000
|
|
H 1
|
|
1 0.7939620 1.0000000
|
|
I 1
|
|
1 1.5090000 1.0000000
|
|
|
|
NITROGEN
|
|
S 11
|
|
1 432381.1000000 0.0000060
|
|
2 64743.4200000 0.0000430
|
|
3 14733.7000000 0.0002290
|
|
4 4173.2540000 0.0009650
|
|
5 1361.4770000 0.0035000
|
|
6 491.5049000 0.0112840
|
|
7 191.6857000 0.0325990
|
|
8 79.4549900 0.0832300
|
|
9 34.5496800 0.1799300
|
|
10 15.5867300 0.3049550
|
|
11 7.2354440 0.3411590
|
|
S 11
|
|
1 432381.1000000 0.0000010
|
|
2 64743.4200000 0.0000100
|
|
3 14733.7000000 0.0000500
|
|
4 4173.2540000 0.0002130
|
|
5 1361.4770000 0.0007750
|
|
6 491.5049000 0.0025040
|
|
7 191.6857000 0.0073620
|
|
8 79.4549900 0.0192860
|
|
9 34.5496800 0.0446990
|
|
10 15.5867300 0.0860480
|
|
11 7.2354440 0.1332490
|
|
S 1
|
|
1 3.3837390 1.0000000
|
|
S 1
|
|
1 1.3697280 1.0000000
|
|
S 1
|
|
1 0.6250890 1.0000000
|
|
S 1
|
|
1 0.2748190 1.0000000
|
|
S 1
|
|
1 0.1192090 1.0000000
|
|
P 6
|
|
1 673.5556000 0.0000640
|
|
2 159.5845000 0.0005620
|
|
3 51.8017000 0.0030850
|
|
4 19.6734300 0.0122980
|
|
5 8.1753450 0.0386250
|
|
6 3.6161310 0.0998150
|
|
P 1
|
|
1 1.6734140 1.0000000
|
|
P 1
|
|
1 0.7892460 1.0000000
|
|
P 1
|
|
1 0.3723390 1.0000000
|
|
P 1
|
|
1 0.1740380 1.0000000
|
|
P 1
|
|
1 0.0786810 1.0000000
|
|
D 1
|
|
1 7.6780800 1.0000000
|
|
D 1
|
|
1 3.1992000 1.0000000
|
|
D 1
|
|
1 1.3330000 1.0000000
|
|
D 1
|
|
1 0.5554170 1.0000000
|
|
D 1
|
|
1 0.2314240 1.0000000
|
|
F 1
|
|
1 4.0080730 1.0000000
|
|
F 1
|
|
1 1.6700300 1.0000000
|
|
F 1
|
|
1 0.6958460 1.0000000
|
|
F 1
|
|
1 0.2899360 1.0000000
|
|
G 1
|
|
1 4.0632000 1.0000000
|
|
G 1
|
|
1 1.6930000 1.0000000
|
|
G 1
|
|
1 0.7054170 1.0000000
|
|
H 1
|
|
1 2.7792530 1.0000000
|
|
H 1
|
|
1 1.1580220 1.0000000
|
|
I 1
|
|
1 2.2220000 1.0000000
|
|
|
|
OXYGEN
|
|
S 11
|
|
1 570979.8000000 0.0000060
|
|
2 85496.9000000 0.0000430
|
|
3 19456.6500000 0.0002270
|
|
4 5511.0300000 0.0009570
|
|
5 1797.9190000 0.0034720
|
|
6 649.0677000 0.0111960
|
|
7 253.1386000 0.0323750
|
|
8 104.9379000 0.0828350
|
|
9 45.6503600 0.1796680
|
|
10 20.6176200 0.3052010
|
|
11 9.5867590 0.3408890
|
|
S 11
|
|
1 570979.8000000 -0.0000010
|
|
2 85496.9000000 -0.0000100
|
|
3 19456.6500000 -0.0000510
|
|
4 5511.0300000 -0.0002170
|
|
5 1797.9190000 -0.0007910
|
|
6 649.0677000 -0.0025590
|
|
7 253.1386000 -0.0075300
|
|
8 104.9379000 -0.0197820
|
|
9 45.6503600 -0.0460860
|
|
10 20.6176200 -0.0891890
|
|
11 9.5867590 -0.1375500
|
|
S 1
|
|
1 4.4925100 1.0000000
|
|
S 1
|
|
1 1.8369430 1.0000000
|
|
S 1
|
|
1 0.8348030 1.0000000
|
|
S 1
|
|
1 0.3657220 1.0000000
|
|
S 1
|
|
1 0.1570340 1.0000000
|
|
P 5
|
|
1 525.7638000 0.0001670
|
|
2 124.6306000 0.0014330
|
|
3 40.3430000 0.0075480
|
|
4 15.1783100 0.0286010
|
|
5 6.2450390 0.0843610
|
|
P 1
|
|
1 2.7326240 1.0000000
|
|
P 1
|
|
1 1.2272000 1.0000000
|
|
P 1
|
|
1 0.5491900 1.0000000
|
|
P 1
|
|
1 0.2417760 1.0000000
|
|
P 1
|
|
1 0.1025050 1.0000000
|
|
D 1
|
|
1 7.7002000 1.0000000
|
|
D 1
|
|
1 3.3625000 1.0000000
|
|
D 1
|
|
1 1.4684000 1.0000000
|
|
D 1
|
|
1 0.6412000 1.0000000
|
|
D 1
|
|
1 0.2800000 1.0000000
|
|
F 1
|
|
1 6.2537000 1.0000000
|
|
F 1
|
|
1 2.7084000 1.0000000
|
|
F 1
|
|
1 1.1729000 1.0000000
|
|
F 1
|
|
1 0.5080000 1.0000000
|
|
G 1
|
|
1 5.0017000 1.0000000
|
|
G 1
|
|
1 2.1158000 1.0000000
|
|
G 1
|
|
1 0.8950000 1.0000000
|
|
H 1
|
|
1 4.0207000 1.0000000
|
|
H 1
|
|
1 1.5530000 1.0000000
|
|
I 1
|
|
1 2.6000000 1.0000000
|
|
|
|
|