mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-16 19:13:50 +01:00
386 lines
11 KiB
Plaintext
386 lines
11 KiB
Plaintext
|
YTTRIUM
|
||
|
|
S 4
|
||
|
|
1 29.8400000 -0.0062940
|
||
|
|
2 3.2420000 1.4362309
|
||
|
|
3 2.6940000 -2.5502128
|
||
|
|
4 0.8430000 1.7560649
|
||
|
|
P 4
|
||
|
|
1 29.8400000 -0.0034570
|
||
|
|
2 3.2420000 -0.0973860
|
||
|
|
3 2.6940000 -0.0989330
|
||
|
|
4 0.8430000 1.1121901
|
||
|
|
S 2
|
||
|
|
1 1.3240000 -0.0579760
|
||
|
|
2 0.0680600 1.0148737
|
||
|
|
P 2
|
||
|
|
1 1.3240000 -0.0258910
|
||
|
|
2 0.0680600 1.0028324
|
||
|
|
S 1
|
||
|
|
1 0.0272900 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0272900 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3015000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3015000 1.0000000
|
||
|
|
D 3
|
||
|
|
1 0.5399000000E+01 0.1202000149E-01
|
||
|
|
2 0.1066000000E+01 0.3429500425E+00
|
||
|
|
3 0.3892000000E+00 0.7393970916E+00
|
||
|
|
D 1
|
||
|
|
1 0.1300000000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4121000000E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3160000000E-01 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.6444000000E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2311000000E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.9900000000E-01 1.0000000
|
||
|
|
|
||
|
|
ZIRCONIUM
|
||
|
|
S 4
|
||
|
|
1 30.5300000 -0.0045040
|
||
|
|
2 3.5180000 1.7088987
|
||
|
|
3 2.9710000 -2.9185174
|
||
|
|
4 0.9587000 1.8229576
|
||
|
|
P 4
|
||
|
|
1 30.5300000 -0.0040920
|
||
|
|
2 3.5180000 -0.0786650
|
||
|
|
3 2.9710000 -0.1405880
|
||
|
|
4 0.9587000 1.1305260
|
||
|
|
S 2
|
||
|
|
1 0.9293000 -0.0619580
|
||
|
|
2 0.0691000 1.0207387
|
||
|
|
P 2
|
||
|
|
1 0.9293000 -0.0602170
|
||
|
|
2 0.0691000 1.0093019
|
||
|
|
S 1
|
||
|
|
1 0.0275900 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0275900 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3764000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3764000 1.0000000
|
||
|
|
D 3
|
||
|
|
1 0.6191000000E+01 0.1199999277E-01
|
||
|
|
2 0.1320000000E+01 0.3250048043E+00
|
||
|
|
3 0.5359000000E+00 0.7402985542E+00
|
||
|
|
D 1
|
||
|
|
1 0.1900000000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.5900000000E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3820000000E-01 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1042670000E+01 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3739300000E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1601200000E+00 1.0000000
|
||
|
|
|
||
|
|
NIOBIUM
|
||
|
|
S 4
|
||
|
|
1 38.5300000 -0.0020590
|
||
|
|
2 3.9070000 1.6188668
|
||
|
|
3 3.2740000 -2.8308597
|
||
|
|
4 1.0520000 1.8184648
|
||
|
|
P 4
|
||
|
|
1 38.5300000 -0.0035760
|
||
|
|
2 3.9070000 -0.0332170
|
||
|
|
3 3.2740000 -0.1855679
|
||
|
|
4 1.0520000 1.1334707
|
||
|
|
S 2
|
||
|
|
1 1.0570000 -0.0719190
|
||
|
|
2 0.0787600 1.0237967
|
||
|
|
P 2
|
||
|
|
1 1.0570000 -0.0678150
|
||
|
|
2 0.0787600 1.0102544
|
||
|
|
S 1
|
||
|
|
1 0.0309100 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0309100 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4165000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.4165000 1.0000000
|
||
|
|
D 3
|
||
|
|
1 0.7994000000E+01 0.1043300717E-01
|
||
|
|
2 0.1550000000E+01 0.3180712186E+00
|
||
|
|
3 0.6666000000E+00 0.7396545083E+00
|
||
|
|
D 1
|
||
|
|
1 0.2462000000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.7860000000E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3310000000E-01 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1521770000E+01 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.5457400000E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2336900000E+00 1.0000000
|
||
|
|
|
||
|
|
MOLYBDENUM
|
||
|
|
S 4
|
||
|
|
1 39.6700000 -0.0097160
|
||
|
|
2 4.6330000 0.7701262
|
||
|
|
3 3.2080000 -2.2295306
|
||
|
|
4 1.2240000 2.0464955
|
||
|
|
P 4
|
||
|
|
1 39.6700000 -0.0040150
|
||
|
|
2 4.6330000 -0.0341460
|
||
|
|
3 3.2080000 -0.2518170
|
||
|
|
4 1.2240000 1.1923470
|
||
|
|
S 2
|
||
|
|
1 1.1810000 -0.0752220
|
||
|
|
2 0.0848900 1.0241369
|
||
|
|
P 2
|
||
|
|
1 1.1810000 -0.0719710
|
||
|
|
2 0.0848900 1.0102268
|
||
|
|
S 1
|
||
|
|
1 0.0327600 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0327600 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4728000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.4728000 1.0000000
|
||
|
|
D 3
|
||
|
|
1 0.9051000000E+01 0.1088300565E-01
|
||
|
|
2 0.1777000000E+01 0.3118291618E+00
|
||
|
|
3 0.7848000000E+00 0.7418023848E+00
|
||
|
|
D 1
|
||
|
|
1 0.2899000000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.9107000000E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4320000000E-01 1.0000000
|
||
|
|
F 2
|
||
|
|
1 0.1891300000E+01 0.2446109158E+00
|
||
|
|
2 0.6783000000E+00 0.8407777107E+00
|
||
|
|
F 1
|
||
|
|
1 0.2904000000E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1244000000E+00 1.0000000
|
||
|
|
|
||
|
|
TECHNETIUM
|
||
|
|
S 4
|
||
|
|
1 48.8700000 -0.0064850
|
||
|
|
2 4.7700000 1.3309302
|
||
|
|
3 3.7400000 -2.6988325
|
||
|
|
4 1.3050000 1.9562634
|
||
|
|
P 4
|
||
|
|
1 48.8700000 -0.0034920
|
||
|
|
2 4.7700000 0.0375140
|
||
|
|
3 3.7400000 -0.2978010
|
||
|
|
4 1.3050000 1.1749001
|
||
|
|
S 2
|
||
|
|
1 1.7440000 -0.0942750
|
||
|
|
2 0.1206000 1.0286036
|
||
|
|
P 2
|
||
|
|
1 1.7440000 -0.0854010
|
||
|
|
2 0.1206000 1.0109462
|
||
|
|
S 1
|
||
|
|
1 0.0431000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0431000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4940000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.4940000 1.0000000
|
||
|
|
D 3
|
||
|
|
1 0.9451000000E+01 0.1219499145E-01
|
||
|
|
2 0.1887000000E+01 0.3469497568E+00
|
||
|
|
3 0.8506000000E+00 0.7071225043E+00
|
||
|
|
D 1
|
||
|
|
1 0.3258000000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1031000000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6580000000E-01 1.0000000
|
||
|
|
F 2
|
||
|
|
1 0.2283160000E+01 0.2446126749E+00
|
||
|
|
2 0.8187900000E+00 0.8407837570E+00
|
||
|
|
F 1
|
||
|
|
1 0.3506200000E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1501000000E+00 1.0000000
|
||
|
|
|
||
|
|
RUTHENIUM
|
||
|
|
S 4
|
||
|
|
1 56.0000000 -0.0028370
|
||
|
|
2 4.6250000 1.8916606
|
||
|
|
3 3.7930000 -3.4310103
|
||
|
|
4 1.3670000 2.0744456
|
||
|
|
P 4
|
||
|
|
1 56.0000000 -0.0031980
|
||
|
|
2 4.6250000 -0.1037660
|
||
|
|
3 3.7930000 -0.1275941
|
||
|
|
4 1.3670000 1.1465335
|
||
|
|
S 2
|
||
|
|
1 1.5280000 -0.0690350
|
||
|
|
2 0.0967300 1.0203427
|
||
|
|
P 2
|
||
|
|
1 1.5280000 -0.0729900
|
||
|
|
2 0.0967300 1.0086419
|
||
|
|
S 1
|
||
|
|
1 0.0363600 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0363600 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.5183000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.5183000 1.0000000
|
||
|
|
D 3
|
||
|
|
1 0.1030000000E+02 0.1196100946E-01
|
||
|
|
2 0.2044000000E+01 0.3645752884E+00
|
||
|
|
3 0.8988000000E+00 0.6943165493E+00
|
||
|
|
D 1
|
||
|
|
1 0.3443000000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1108000000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.7280000000E-01 1.0000000
|
||
|
|
F 2
|
||
|
|
1 0.2692440000E+01 0.2446125669E+00
|
||
|
|
2 0.9655700000E+00 0.8407833859E+00
|
||
|
|
F 1
|
||
|
|
1 0.4134700000E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1770500000E+00 1.0000000
|
||
|
|
|
||
|
|
RHODIUM
|
||
|
|
S 4
|
||
|
|
1 56.8700000 -0.0030870
|
||
|
|
2 5.9450000 0.7005100
|
||
|
|
3 4.0780000 -2.1608670
|
||
|
|
4 1.5470000 2.0294340
|
||
|
|
P 4
|
||
|
|
1 56.8700000 -0.0037480
|
||
|
|
2 5.9450000 -0.0147720
|
||
|
|
3 4.0780000 -0.2689751
|
||
|
|
4 1.5470000 1.1936044
|
||
|
|
S 2
|
||
|
|
1 1.8940000 -0.0817000
|
||
|
|
2 0.1179000 1.0233084
|
||
|
|
P 2
|
||
|
|
1 1.8940000 -0.0710930
|
||
|
|
2 0.1179000 1.0082800
|
||
|
|
S 1
|
||
|
|
1 0.0421900 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0421900 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.5963000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.5963000 1.0000000
|
||
|
|
D 3
|
||
|
|
1 0.1156000000E+02 0.1351899574E-01
|
||
|
|
2 0.2240000000E+01 0.3700808833E+00
|
||
|
|
3 0.1015000000E+01 0.6849357840E+00
|
||
|
|
D 1
|
||
|
|
1 0.3960000000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1262000000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.5090000000E-02 1.0000000
|
||
|
|
F 2
|
||
|
|
1 0.3135440000E+01 0.2446125626E+00
|
||
|
|
2 0.1124440000E+01 0.8407833710E+00
|
||
|
|
F 1
|
||
|
|
1 0.4815000000E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2061800000E+00 1.0000000
|
||
|
|
|
||
|
|
PALLADIUM
|
||
|
|
S 4
|
||
|
|
1 41.8200000 -0.0165220
|
||
|
|
2 5.4600000 2.7494787
|
||
|
|
3 4.6000000 -4.4573441
|
||
|
|
4 1.7520000 2.2539335
|
||
|
|
P 4
|
||
|
|
1 41.8200000 -0.0055550
|
||
|
|
2 5.4600000 0.0567730
|
||
|
|
3 4.6000000 -0.3886411
|
||
|
|
4 1.7520000 1.2319973
|
||
|
|
S 2
|
||
|
|
1 2.1770000 -0.0750290
|
||
|
|
2 0.1149000 1.0190489
|
||
|
|
P 2
|
||
|
|
1 2.1770000 -0.0561780
|
||
|
|
2 0.1149000 1.0055151
|
||
|
|
S 1
|
||
|
|
1 0.0421900 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0421900 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.6691000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.6691000 1.0000000
|
||
|
|
D 3
|
||
|
|
1 0.1240000000E+02 0.1375899448E-01
|
||
|
|
2 0.2404000000E+01 0.3941208418E+00
|
||
|
|
3 0.1143000000E+01 0.6559457368E+00
|
||
|
|
D 1
|
||
|
|
1 0.4693000000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1513000000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6280000000E-02 1.0000000
|
||
|
|
F 2
|
||
|
|
1 0.3612170000E+01 0.2446124739E+00
|
||
|
|
2 0.1295410000E+01 0.8407830660E+00
|
||
|
|
F 1
|
||
|
|
1 0.5547100000E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2375300000E+00 1.0000000
|
||
|
|
|
||
|
|
SILVER
|
||
|
|
S 4
|
||
|
|
1 63.5600000 -0.0007310
|
||
|
|
2 6.3900000 1.3927361
|
||
|
|
3 5.0220000 -2.8731023
|
||
|
|
4 1.7890000 2.0173612
|
||
|
|
P 4
|
||
|
|
1 63.5600000 -0.0042340
|
||
|
|
2 6.3900000 0.0612760
|
||
|
|
3 5.0220000 -0.3387460
|
||
|
|
4 1.7890000 1.1908319
|
||
|
|
S 2
|
||
|
|
1 2.4510000 -0.0725390
|
||
|
|
2 0.1561000 1.0213578
|
||
|
|
P 2
|
||
|
|
1 2.4510000 -0.0498300
|
||
|
|
2 0.1561000 1.0065163
|
||
|
|
S 1
|
||
|
|
1 0.0522700 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0522700 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.6871000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.6871000 1.0000000
|
||
|
|
D 3
|
||
|
|
1 0.1464000000E+02 0.1362800547E-01
|
||
|
|
2 0.2693000000E+01 0.3726951495E+00
|
||
|
|
3 0.1233000000E+01 0.6812942732E+00
|
||
|
|
D 1
|
||
|
|
1 0.5057000000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1900000000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.8660000000E-01 1.0000000
|
||
|
|
F 2
|
||
|
|
1 0.4122600000E+01 0.2446117018E+00
|
||
|
|
2 0.1478500000E+01 0.8407804121E+00
|
||
|
|
F 1
|
||
|
|
1 0.6331000000E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2711000000E+00 1.0000000
|
||
|
|
|
||
|
|
|