mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-18 11:23:38 +01:00
290 lines
9.6 KiB
Plaintext
290 lines
9.6 KiB
Plaintext
|
HYDROGEN
|
||
|
|
S 3
|
||
|
|
1 13.0100000 0.0196850
|
||
|
|
2 1.9620000 0.1379770
|
||
|
|
3 0.4446000 0.4781480
|
||
|
|
S 1
|
||
|
|
1 0.1220000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0297400 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0072500 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.7270000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1410000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0273000 1.0000000
|
||
|
|
|
||
|
|
HELIUM
|
||
|
|
S 3
|
||
|
|
1 38.3600000 0.0238090
|
||
|
|
2 5.7700000 0.1548910
|
||
|
|
3 1.2400000 0.4699870
|
||
|
|
S 1
|
||
|
|
1 0.2976000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0725500 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0177000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.2750000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2473000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0480000 1.0000000
|
||
|
|
|
||
|
|
BORON
|
||
|
|
S 8
|
||
|
|
1 4570.0000000 0.0006960
|
||
|
|
2 685.9000000 0.0053530
|
||
|
|
3 156.5000000 0.0271340
|
||
|
|
4 44.4700000 0.1013800
|
||
|
|
5 14.4800000 0.2720550
|
||
|
|
6 5.1310000 0.4484030
|
||
|
|
7 1.8980000 0.2901230
|
||
|
|
8 0.3329000 0.0143220
|
||
|
|
S 8
|
||
|
|
1 4570.0000000 -0.0001390
|
||
|
|
2 685.9000000 -0.0010970
|
||
|
|
3 156.5000000 -0.0054440
|
||
|
|
4 44.4700000 -0.0219160
|
||
|
|
5 14.4800000 -0.0597510
|
||
|
|
6 5.1310000 -0.1387320
|
||
|
|
7 1.8980000 -0.1314820
|
||
|
|
8 0.3329000 0.5395260
|
||
|
|
S 1
|
||
|
|
1 0.1043000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0310500 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0092400 1.0000000
|
||
|
|
P 3
|
||
|
|
1 6.0010000 0.0354810
|
||
|
|
2 1.2410000 0.1980720
|
||
|
|
3 0.3364000 0.5052300
|
||
|
|
P 1
|
||
|
|
1 0.0953800 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0237800 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0059300 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3430000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0904000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0238000 1.0000000
|
||
|
|
|
||
|
|
CARBON
|
||
|
|
S 8
|
||
|
|
1 6665.0000000 0.0006920
|
||
|
|
2 1000.0000000 0.0053290
|
||
|
|
3 228.0000000 0.0270770
|
||
|
|
4 64.7100000 0.1017180
|
||
|
|
5 21.0600000 0.2747400
|
||
|
|
6 7.4950000 0.4485640
|
||
|
|
7 2.7970000 0.2850740
|
||
|
|
8 0.5215000 0.0152040
|
||
|
|
S 8
|
||
|
|
1 6665.0000000 -0.0001460
|
||
|
|
2 1000.0000000 -0.0011540
|
||
|
|
3 228.0000000 -0.0057250
|
||
|
|
4 64.7100000 -0.0233120
|
||
|
|
5 21.0600000 -0.0639550
|
||
|
|
6 7.4950000 -0.1499810
|
||
|
|
7 2.7970000 -0.1272620
|
||
|
|
8 0.5215000 0.5445290
|
||
|
|
S 1
|
||
|
|
1 0.1596000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0469000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0138000 1.0000000
|
||
|
|
P 3
|
||
|
|
1 9.4390000 0.0381090
|
||
|
|
2 2.0020000 0.2094800
|
||
|
|
3 0.5456000 0.5085570
|
||
|
|
P 1
|
||
|
|
1 0.1517000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0404100 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0108000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.5500000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1510000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0415000 1.0000000
|
||
|
|
|
||
|
|
NITROGEN
|
||
|
|
S 8
|
||
|
|
1 9046.0000000 0.0007000
|
||
|
|
2 1357.0000000 0.0053890
|
||
|
|
3 309.3000000 0.0274060
|
||
|
|
4 87.7300000 0.1032070
|
||
|
|
5 28.5600000 0.2787230
|
||
|
|
6 10.2100000 0.4485400
|
||
|
|
7 3.8380000 0.2782380
|
||
|
|
8 0.7466000 0.0154400
|
||
|
|
S 8
|
||
|
|
1 9046.0000000 -0.0001530
|
||
|
|
2 1357.0000000 -0.0012080
|
||
|
|
3 309.3000000 -0.0059920
|
||
|
|
4 87.7300000 -0.0245440
|
||
|
|
5 28.5600000 -0.0674590
|
||
|
|
6 10.2100000 -0.1580780
|
||
|
|
7 3.8380000 -0.1218310
|
||
|
|
8 0.7466000 0.5490030
|
||
|
|
S 1
|
||
|
|
1 0.2248000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0612400 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0167000 1.0000000
|
||
|
|
P 3
|
||
|
|
1 13.5500000 0.0399190
|
||
|
|
2 2.9170000 0.2171690
|
||
|
|
3 0.7973000 0.5103190
|
||
|
|
P 1
|
||
|
|
1 0.2185000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0561100 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0144000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.8170000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2300000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0647000 1.0000000
|
||
|
|
|
||
|
|
OXYGEN
|
||
|
|
S 8
|
||
|
|
1 11720.0000000 0.0007100
|
||
|
|
2 1759.0000000 0.0054700
|
||
|
|
3 400.8000000 0.0278370
|
||
|
|
4 113.7000000 0.1048000
|
||
|
|
5 37.0300000 0.2830620
|
||
|
|
6 13.2700000 0.4487190
|
||
|
|
7 5.0250000 0.2709520
|
||
|
|
8 1.0130000 0.0154580
|
||
|
|
S 8
|
||
|
|
1 11720.0000000 -0.0001600
|
||
|
|
2 1759.0000000 -0.0012630
|
||
|
|
3 400.8000000 -0.0062670
|
||
|
|
4 113.7000000 -0.0257160
|
||
|
|
5 37.0300000 -0.0709240
|
||
|
|
6 13.2700000 -0.1654110
|
||
|
|
7 5.0250000 -0.1169550
|
||
|
|
8 1.0130000 0.5573680
|
||
|
|
S 1
|
||
|
|
1 0.3023000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0789600 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0206000 1.0000000
|
||
|
|
P 3
|
||
|
|
1 17.7000000 0.0430180
|
||
|
|
2 3.8540000 0.2289130
|
||
|
|
3 1.0460000 0.5087280
|
||
|
|
P 1
|
||
|
|
1 0.2753000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0685600 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0171000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.1850000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3320000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0930000 1.0000000
|
||
|
|
|
||
|
|
FLUORINE
|
||
|
|
S 8
|
||
|
|
1 14710.0000000 0.0007210
|
||
|
|
2 2207.0000000 0.0055530
|
||
|
|
3 502.8000000 0.0282670
|
||
|
|
4 142.6000000 0.1064440
|
||
|
|
5 46.4700000 0.2868140
|
||
|
|
6 16.7000000 0.4486410
|
||
|
|
7 6.3560000 0.2647610
|
||
|
|
8 1.3160000 0.0153330
|
||
|
|
S 8
|
||
|
|
1 14710.0000000 -0.0001650
|
||
|
|
2 2207.0000000 -0.0013080
|
||
|
|
3 502.8000000 -0.0064950
|
||
|
|
4 142.6000000 -0.0266910
|
||
|
|
5 46.4700000 -0.0736900
|
||
|
|
6 16.7000000 -0.1707760
|
||
|
|
7 6.3560000 -0.1123270
|
||
|
|
8 1.3160000 0.5628140
|
||
|
|
S 1
|
||
|
|
1 0.3897000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0986300 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0250000 1.0000000
|
||
|
|
P 3
|
||
|
|
1 22.6700000 0.0448780
|
||
|
|
2 4.9770000 0.2357180
|
||
|
|
3 1.3470000 0.5085210
|
||
|
|
P 1
|
||
|
|
1 0.3471000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0850200 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0208000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.6400000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4640000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1310000 1.0000000
|
||
|
|
|
||
|
|
NEON
|
||
|
|
S 8
|
||
|
|
1 17880.0000000 0.0007380
|
||
|
|
2 2683.0000000 0.0056770
|
||
|
|
3 611.5000000 0.0288830
|
||
|
|
4 173.5000000 0.1085400
|
||
|
|
5 56.6400000 0.2909070
|
||
|
|
6 20.4200000 0.4483240
|
||
|
|
7 7.8100000 0.2580260
|
||
|
|
8 1.6530000 0.0150630
|
||
|
|
S 8
|
||
|
|
1 17880.0000000 -0.0001720
|
||
|
|
2 2683.0000000 -0.0013570
|
||
|
|
3 611.5000000 -0.0067370
|
||
|
|
4 173.5000000 -0.0276630
|
||
|
|
5 56.6400000 -0.0762080
|
||
|
|
6 20.4200000 -0.1752270
|
||
|
|
7 7.8100000 -0.1070380
|
||
|
|
8 1.6530000 0.5670500
|
||
|
|
S 1
|
||
|
|
1 0.4869000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1230000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0311000 1.0000000
|
||
|
|
P 3
|
||
|
|
1 28.3900000 0.0460870
|
||
|
|
2 6.2700000 0.2401810
|
||
|
|
3 1.6950000 0.5087440
|
||
|
|
P 1
|
||
|
|
1 0.4317000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1064000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0262000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.2020000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6310000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1810000 1.0000000
|
||
|
|
|
||
|
|
|