mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 10:03:47 +01:00
210 lines
5.9 KiB
Plaintext
210 lines
5.9 KiB
Plaintext
|
SODIUM
|
||
|
|
S 3
|
||
|
|
1 547.6130000 0.0674911
|
||
|
|
2 82.0678000 0.3935050
|
||
|
|
3 17.6917000 0.6656050
|
||
|
|
S 3
|
||
|
|
1 17.5407000 -0.1119370
|
||
|
|
2 3.7939800 0.2546540
|
||
|
|
3 0.9064410 0.8444170
|
||
|
|
P 3
|
||
|
|
1 17.5407000 0.1282330
|
||
|
|
2 3.7939800 0.4715330
|
||
|
|
3 0.9064410 0.6042730
|
||
|
|
S 2
|
||
|
|
1 0.5018240 -0.2196600
|
||
|
|
2 0.0609458 1.0891200
|
||
|
|
P 2
|
||
|
|
1 0.5018240 0.0090665
|
||
|
|
2 0.0609458 0.9972020
|
||
|
|
S 1
|
||
|
|
1 0.0244349 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0244349 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1750000 1.0000000
|
||
|
|
|
||
|
|
MAGNESIUM
|
||
|
|
S 3
|
||
|
|
1 652.8410000 0.0675982
|
||
|
|
2 98.3805000 0.3917780
|
||
|
|
3 21.2996000 0.6666610
|
||
|
|
S 3
|
||
|
|
1 23.3727000 -0.1102460
|
||
|
|
2 5.1995300 0.1841190
|
||
|
|
3 1.3150800 0.8963990
|
||
|
|
P 3
|
||
|
|
1 23.3727000 0.1210140
|
||
|
|
2 5.1995300 0.4628100
|
||
|
|
3 1.3150800 0.6069070
|
||
|
|
S 2
|
||
|
|
1 0.6113490 -0.3611010
|
||
|
|
2 0.1418410 1.2150500
|
||
|
|
P 2
|
||
|
|
1 0.6113490 0.0242633
|
||
|
|
2 0.1418410 0.9866730
|
||
|
|
S 1
|
||
|
|
1 0.0464011 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0464011 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1750000 1.0000000
|
||
|
|
|
||
|
|
ALUMINUM
|
||
|
|
S 3
|
||
|
|
1 775.7370000 0.0668347
|
||
|
|
2 116.9520000 0.3890610
|
||
|
|
3 25.3326000 0.6694680
|
||
|
|
S 3
|
||
|
|
1 29.4796000 -0.1079020
|
||
|
|
2 6.6331400 0.1462450
|
||
|
|
3 1.7267500 0.9237300
|
||
|
|
P 3
|
||
|
|
1 29.4796000 0.1175740
|
||
|
|
2 6.6331400 0.4611740
|
||
|
|
3 1.7267500 0.6055350
|
||
|
|
S 2
|
||
|
|
1 0.9461600 -0.3203270
|
||
|
|
2 0.2025060 1.1841200
|
||
|
|
P 2
|
||
|
|
1 0.9461600 0.0519383
|
||
|
|
2 0.2025060 0.9726600
|
||
|
|
S 1
|
||
|
|
1 0.0639088 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0639088 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3250000 1.0000000
|
||
|
|
|
||
|
|
SILICON
|
||
|
|
S 3
|
||
|
|
1 910.6550000 0.0660823
|
||
|
|
2 137.3360000 0.3862290
|
||
|
|
3 29.7601000 0.6723800
|
||
|
|
S 3
|
||
|
|
1 36.6716000 -0.1045110
|
||
|
|
2 8.3172900 0.1074100
|
||
|
|
3 2.2164500 0.9514460
|
||
|
|
P 3
|
||
|
|
1 36.6716000 0.1133550
|
||
|
|
2 8.3172900 0.4575780
|
||
|
|
3 2.2164500 0.6074270
|
||
|
|
S 2
|
||
|
|
1 1.0791300 -0.3761080
|
||
|
|
2 0.3024220 1.2516500
|
||
|
|
P 2
|
||
|
|
1 1.0791300 0.0671030
|
||
|
|
2 0.3024220 0.9568830
|
||
|
|
S 1
|
||
|
|
1 0.0933392 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0933392 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4500000 1.0000000
|
||
|
|
|
||
|
|
PHOSPHORUS
|
||
|
|
S 3
|
||
|
|
1 1054.9000000 0.0655410
|
||
|
|
2 159.1950000 0.3840360
|
||
|
|
3 34.5304000 0.6745410
|
||
|
|
S 3
|
||
|
|
1 44.2866000 -0.1021300
|
||
|
|
2 10.1019000 0.0815920
|
||
|
|
3 2.7399700 0.9697880
|
||
|
|
P 3
|
||
|
|
1 44.2866000 0.1108510
|
||
|
|
2 10.1019000 0.4564950
|
||
|
|
3 2.7399700 0.6069360
|
||
|
|
S 2
|
||
|
|
1 1.2186500 -0.3714950
|
||
|
|
2 0.3955460 1.2709900
|
||
|
|
P 2
|
||
|
|
1 1.2186500 0.0915820
|
||
|
|
2 0.3955460 0.9349240
|
||
|
|
S 1
|
||
|
|
1 0.1228110 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1228110 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.5500000 1.0000000
|
||
|
|
|
||
|
|
SULFUR
|
||
|
|
S 3
|
||
|
|
1 1210.6200000 0.0650070
|
||
|
|
2 182.7470000 0.3820400
|
||
|
|
3 39.6673000 0.6765450
|
||
|
|
S 3
|
||
|
|
1 52.2236000 -0.1003100
|
||
|
|
2 11.9629000 0.0650880
|
||
|
|
3 3.2891100 0.9814550
|
||
|
|
P 3
|
||
|
|
1 52.2236000 0.1096460
|
||
|
|
2 11.9629000 0.4576490
|
||
|
|
3 3.2891100 0.6042610
|
||
|
|
S 2
|
||
|
|
1 1.2238400 -0.2860890
|
||
|
|
2 0.4573030 1.2280600
|
||
|
|
P 2
|
||
|
|
1 1.2238400 0.1647770
|
||
|
|
2 0.4573030 0.8708550
|
||
|
|
S 1
|
||
|
|
1 0.1422690 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1422690 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6500000 1.0000000
|
||
|
|
|
||
|
|
CHLORINE
|
||
|
|
S 3
|
||
|
|
1 1376.4000000 0.0645827
|
||
|
|
2 207.8570000 0.3803630
|
||
|
|
3 45.1554000 0.6781900
|
||
|
|
S 3
|
||
|
|
1 60.8014000 -0.0987639
|
||
|
|
2 13.9765000 0.0511338
|
||
|
|
3 3.8871000 0.9913370
|
||
|
|
P 3
|
||
|
|
1 60.8014000 0.1085980
|
||
|
|
2 13.9765000 0.4586820
|
||
|
|
3 3.8871000 0.6019620
|
||
|
|
S 2
|
||
|
|
1 1.3529900 -0.2224010
|
||
|
|
2 0.5269550 1.1825200
|
||
|
|
P 2
|
||
|
|
1 1.3529900 0.2192160
|
||
|
|
2 0.5269550 0.8223210
|
||
|
|
S 1
|
||
|
|
1 0.1667140 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1667140 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.7500000 1.0000000
|
||
|
|
|
||
|
|
ARGON
|
||
|
|
S 3
|
||
|
|
1 1553.7100000 0.0641707
|
||
|
|
2 234.6780000 0.3787970
|
||
|
|
3 51.0121000 0.6797520
|
||
|
|
S 3
|
||
|
|
1 70.0453000 -0.0974661
|
||
|
|
2 16.1473000 0.0390569
|
||
|
|
3 4.5349200 0.9999160
|
||
|
|
P 3
|
||
|
|
1 70.0453000 0.1076190
|
||
|
|
2 16.1473000 0.4595760
|
||
|
|
3 4.5349200 0.6000410
|
||
|
|
S 2
|
||
|
|
1 1.5420900 -0.1768660
|
||
|
|
2 0.6072670 1.1469000
|
||
|
|
P 2
|
||
|
|
1 1.5420900 0.2556870
|
||
|
|
2 0.6072670 0.7898420
|
||
|
|
S 1
|
||
|
|
1 0.1953730 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1953730 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.8500000 1.0000000
|
||
|
|
|
||
|
|
|