mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-16 19:13:50 +01:00
198 lines
6.2 KiB
Plaintext
198 lines
6.2 KiB
Plaintext
|
HYDROGEN
|
||
|
|
S 3
|
||
|
|
1 19.2406000 0.0328280
|
||
|
|
2 2.8992000 0.2312080
|
||
|
|
3 0.6534000 0.8172380
|
||
|
|
S 1
|
||
|
|
1 0.1776000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0482730 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.0000000 1.0000000
|
||
|
|
|
||
|
|
LITHIUM
|
||
|
|
S 6
|
||
|
|
1 921.3000000 0.0013670
|
||
|
|
2 138.7000000 0.0104250
|
||
|
|
3 31.9400000 0.0498590
|
||
|
|
4 9.3530000 0.1607010
|
||
|
|
5 3.1580000 0.3446040
|
||
|
|
6 1.1570000 0.4251970
|
||
|
|
S 1
|
||
|
|
1 0.4446000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0766600 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0286400 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0107000 1.0000000
|
||
|
|
P 3
|
||
|
|
1 1.4880000 0.0387700
|
||
|
|
2 0.2667000 0.2362570
|
||
|
|
3 0.0720100 0.8304480
|
||
|
|
P 1
|
||
|
|
1 0.0237000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0078000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2000000 1.0000000
|
||
|
|
|
||
|
|
BORON
|
||
|
|
S 6
|
||
|
|
1 2788.4100000 0.0021220
|
||
|
|
2 419.0390000 0.0161710
|
||
|
|
3 96.4683000 0.0783560
|
||
|
|
4 28.0694000 0.2632500
|
||
|
|
5 9.3760000 0.5967290
|
||
|
|
6 1.3057000 0.2303970
|
||
|
|
S 1
|
||
|
|
1 3.4062000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3245000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1022000 1.0000000
|
||
|
|
P 4
|
||
|
|
1 11.3413000 0.0179870
|
||
|
|
2 2.4360000 0.1103390
|
||
|
|
3 0.6836000 0.3831110
|
||
|
|
4 0.2134000 0.6478600
|
||
|
|
P 1
|
||
|
|
1 0.0701000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0190000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.7000000 1.0000000
|
||
|
|
|
||
|
|
CARBON
|
||
|
|
S 6
|
||
|
|
1 4232.6100000 0.0020290
|
||
|
|
2 634.8820000 0.0155350
|
||
|
|
3 146.0970000 0.0754110
|
||
|
|
4 42.4974000 0.2571210
|
||
|
|
5 14.1892000 0.5965550
|
||
|
|
6 1.9666000 0.2425170
|
||
|
|
S 1
|
||
|
|
1 5.1477000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4962000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1533000 1.0000000
|
||
|
|
P 4
|
||
|
|
1 18.1557000 0.0185340
|
||
|
|
2 3.9864000 0.1154420
|
||
|
|
3 1.1429000 0.3862060
|
||
|
|
4 0.3594000 0.6400890
|
||
|
|
P 1
|
||
|
|
1 0.1146000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0340000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.7500000 1.0000000
|
||
|
|
|
||
|
|
NITROGEN
|
||
|
|
S 6
|
||
|
|
1 5909.4400000 0.0020040
|
||
|
|
2 887.4510000 0.0153100
|
||
|
|
3 204.7490000 0.0742930
|
||
|
|
4 59.8376000 0.2533640
|
||
|
|
5 19.9981000 0.6005760
|
||
|
|
6 2.6860000 0.2451110
|
||
|
|
S 1
|
||
|
|
1 7.1927000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.7000000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2133000 1.0000000
|
||
|
|
P 4
|
||
|
|
1 26.7860000 0.0182570
|
||
|
|
2 5.9564000 0.1164070
|
||
|
|
3 1.7074000 0.3901110
|
||
|
|
4 0.5314000 0.6372210
|
||
|
|
P 1
|
||
|
|
1 0.1654000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0480000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.8000000 1.0000000
|
||
|
|
|
||
|
|
OXYGEN
|
||
|
|
S 6
|
||
|
|
1 7816.5400000 0.0020310
|
||
|
|
2 1175.8200000 0.0154360
|
||
|
|
3 273.1880000 0.0737710
|
||
|
|
4 81.1696000 0.2476060
|
||
|
|
5 27.1836000 0.6118320
|
||
|
|
6 3.4136000 0.2412050
|
||
|
|
S 1
|
||
|
|
1 9.5322000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.9398000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2846000 1.0000000
|
||
|
|
P 4
|
||
|
|
1 35.1832000 0.0195800
|
||
|
|
2 7.9040000 0.1241890
|
||
|
|
3 2.3051000 0.3947270
|
||
|
|
4 0.7171000 0.6273750
|
||
|
|
P 1
|
||
|
|
1 0.2137000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0590000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.8500000 1.0000000
|
||
|
|
|
||
|
|
FLUORINE
|
||
|
|
S 6
|
||
|
|
1 9994.7900000 0.0020170
|
||
|
|
2 1506.0300000 0.0152950
|
||
|
|
3 350.2690000 0.0731100
|
||
|
|
4 104.0530000 0.2464200
|
||
|
|
5 34.8432000 0.6125930
|
||
|
|
6 4.3688000 0.2424890
|
||
|
|
S 1
|
||
|
|
1 12.2164000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.2078000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3634000 1.0000000
|
||
|
|
P 4
|
||
|
|
1 44.3555000 0.0208680
|
||
|
|
2 10.0820000 0.1300920
|
||
|
|
3 2.9959000 0.3962190
|
||
|
|
4 0.9383000 0.6203680
|
||
|
|
P 1
|
||
|
|
1 0.2733000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0740000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.9000000 1.0000000
|
||
|
|
|
||
|
|
NEON
|
||
|
|
S 7
|
||
|
|
1 12100.0000000 0.0012000
|
||
|
|
2 1821.0000000 0.0090920
|
||
|
|
3 432.8000000 0.0413050
|
||
|
|
4 132.5000000 0.1378670
|
||
|
|
5 43.7700000 0.3624330
|
||
|
|
6 14.9100000 0.4722470
|
||
|
|
7 5.1270000 0.1300350
|
||
|
|
S 1
|
||
|
|
1 14.9100000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.4910000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4468000 1.0000000
|
||
|
|
P 4
|
||
|
|
1 56.4500000 0.0208750
|
||
|
|
2 12.9200000 0.1300320
|
||
|
|
3 3.8650000 0.3956790
|
||
|
|
4 1.2030000 0.6214500
|
||
|
|
P 1
|
||
|
|
1 0.3444000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0890000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.9500000 1.0000000
|
||
|
|
|
||
|
|
|