mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-16 19:13:50 +01:00
334 lines
9.6 KiB
Plaintext
334 lines
9.6 KiB
Plaintext
|
HYDROGEN
|
||
|
|
S 3
|
||
|
|
1 33.6444000 0.61200000E-02
|
||
|
|
2 5.0579600 0.45750000E-01
|
||
|
|
3 1.1468000 0.20572000
|
||
|
|
S 1
|
||
|
|
1 0.32114400 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.10130900 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.6500000 1.0000000
|
||
|
|
|
||
|
|
BORON
|
||
|
|
S 5
|
||
|
|
1 2796.6035000 0.12822290E-02
|
||
|
|
2 420.8679900 0.97664082E-02
|
||
|
|
3 96.9158660 0.47452550E-01
|
||
|
|
4 28.1030580 0.16028625
|
||
|
|
5 9.3784384 0.36191858
|
||
|
|
S 1
|
||
|
|
1 3.4280972 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.3353938 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.32384228 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.10202139 1.0000000
|
||
|
|
P 2
|
||
|
|
1 11.2907200 0.14449977E-01
|
||
|
|
2 2.4257124 0.88292042E-01
|
||
|
|
P 1
|
||
|
|
1 0.68564974 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.21569117 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.07010236 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.7000000 1.0000000
|
||
|
|
|
||
|
|
CARBON
|
||
|
|
S 5
|
||
|
|
1 4240.3098000 0.12152226E-02
|
||
|
|
2 637.7782700 0.92731586E-02
|
||
|
|
3 146.7453400 0.45279235E-01
|
||
|
|
4 42.5314280 0.15492334
|
||
|
|
5 14.1848040 0.35808349
|
||
|
|
S 1
|
||
|
|
1 5.1756943 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.0072531 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.49677422 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.15348718 1.0000000
|
||
|
|
P 2
|
||
|
|
1 18.0991440 0.14760512E-01
|
||
|
|
2 3.9769145 0.91649350E-01
|
||
|
|
P 1
|
||
|
|
1 1.1450768 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.36188831 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.11460548 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.0000000 1.0000000
|
||
|
|
|
||
|
|
NITROGEN
|
||
|
|
S 5
|
||
|
|
1 6024.2736000 0.11603780E-02
|
||
|
|
2 906.5957700 0.88500699E-02
|
||
|
|
3 208.4478000 0.43504152E-01
|
||
|
|
4 60.1036830 0.15154374
|
||
|
|
5 19.9733480 0.35487068
|
||
|
|
S 1
|
||
|
|
1 7.3341985 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.8938194 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.70806350 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.21581223 1.0000000
|
||
|
|
P 2
|
||
|
|
1 26.3626090 0.14901061E-01
|
||
|
|
2 5.8777343 0.93338245E-01
|
||
|
|
P 1
|
||
|
|
1 1.7167892 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.54594357 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.16994634 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.0000000 1.0000000
|
||
|
|
|
||
|
|
OXYGEN
|
||
|
|
S 5
|
||
|
|
1 8046.1590000 0.11346040E-02
|
||
|
|
2 1211.9849000 0.86365429E-02
|
||
|
|
3 279.5249100 0.42297866E-01
|
||
|
|
4 80.9329960 0.14760311
|
||
|
|
5 26.9342700 0.35147639
|
||
|
|
S 1
|
||
|
|
1 9.8393320 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.8340374 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.95681143 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.28899604 1.0000000
|
||
|
|
P 2
|
||
|
|
1 34.9066140 0.15617689E-01
|
||
|
|
2 7.8465639 0.98281028E-01
|
||
|
|
P 1
|
||
|
|
1 2.3049855 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.72205670 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.21525878 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.0000000 1.0000000
|
||
|
|
|
||
|
|
FLUORINE
|
||
|
|
S 5
|
||
|
|
1 10255.8630000 0.11292620E-02
|
||
|
|
2 1545.5575000 0.85868021E-02
|
||
|
|
3 357.0697700 0.41957136E-01
|
||
|
|
4 103.6314300 0.14649137
|
||
|
|
5 34.5026160 0.35191132
|
||
|
|
S 1
|
||
|
|
1 12.5460950 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.8318328 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.2331235 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.36996157 1.0000000
|
||
|
|
P 2
|
||
|
|
1 44.6080070 0.16248533E-01
|
||
|
|
2 10.0966730 0.10219615
|
||
|
|
P 1
|
||
|
|
1 2.9848813 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.93222839 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.27221117 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.0000000 1.0000000
|
||
|
|
|
||
|
|
ALUMINUM
|
||
|
|
S 5
|
||
|
|
1 23491.0820000 0.10159500E-02
|
||
|
|
2 3547.6323000 0.76897020E-02
|
||
|
|
3 823.4719900 0.37631829E-01
|
||
|
|
4 237.6793800 0.13604661
|
||
|
|
5 78.6020590 0.33655292
|
||
|
|
S 1
|
||
|
|
1 29.0499060 1.0000000
|
||
|
|
S 1
|
||
|
|
1 11.6238120 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.4653431 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.2331429 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.20181005 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.07804797 1.0000000
|
||
|
|
P 2
|
||
|
|
1 141.5103600 0.10997308E-01
|
||
|
|
2 33.2176290 0.73983271E-01
|
||
|
|
P 1
|
||
|
|
1 10.3930140 1.0000000
|
||
|
|
P 1
|
||
|
|
1 3.5925839 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.2421020 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.30402357 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.07628914 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3000000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.2000000 1.0000000
|
||
|
|
|
||
|
|
SILICON
|
||
|
|
S 5
|
||
|
|
1 26737.3890000 0.10391170E-02
|
||
|
|
2 4076.3786000 0.77377140E-02
|
||
|
|
3 953.2931500 0.37756357E-01
|
||
|
|
4 274.5844100 0.13727615
|
||
|
|
5 90.6819870 0.33903718
|
||
|
|
S 1
|
||
|
|
1 33.5290570 1.0000000
|
||
|
|
S 1
|
||
|
|
1 13.4576290 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.0506916 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.4841839 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.27044323 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.09932161 1.0000000
|
||
|
|
P 2
|
||
|
|
1 163.7327000 0.11657257E-01
|
||
|
|
2 38.3520810 0.78802079E-01
|
||
|
|
P 1
|
||
|
|
1 12.0211140 1.0000000
|
||
|
|
P 1
|
||
|
|
1 4.1845733 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.4827170 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.33498569 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.09699384 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3500000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.4000000 1.0000000
|
||
|
|
|
||
|
|
PHOSPHORUS
|
||
|
|
S 5
|
||
|
|
1 30632.3780000 0.10410130E-02
|
||
|
|
2 4684.2521000 0.77456910E-02
|
||
|
|
3 1093.5903000 0.37867995E-01
|
||
|
|
4 315.2803300 0.13740569
|
||
|
|
5 104.1176300 0.34053492
|
||
|
|
S 1
|
||
|
|
1 38.4157240 1.0000000
|
||
|
|
S 1
|
||
|
|
1 15.4465310 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.6559704 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.7588774 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.34094694 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.12377993 1.0000000
|
||
|
|
P 2
|
||
|
|
1 187.7387100 0.12251938E-01
|
||
|
|
2 43.6335500 0.84249103E-01
|
||
|
|
P 1
|
||
|
|
1 13.6031690 1.0000000
|
||
|
|
P 1
|
||
|
|
1 4.7660461 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.7426185 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.41920305 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.12451394 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3500000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.4000000 1.0000000
|
||
|
|
|
||
|
|
SULFUR
|
||
|
|
S 5
|
||
|
|
1 35713.9840000 0.10159130E-02
|
||
|
|
2 5396.6277000 0.76896040E-02
|
||
|
|
3 1249.7093000 0.37859089E-01
|
||
|
|
4 359.9342600 0.13697350
|
||
|
|
5 119.1712600 0.33927126
|
||
|
|
S 1
|
||
|
|
1 43.9835580 1.0000000
|
||
|
|
S 1
|
||
|
|
1 17.6266740 1.0000000
|
||
|
|
S 1
|
||
|
|
1 5.4200903 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.0738730 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.42642466 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.15187254 1.0000000
|
||
|
|
P 2
|
||
|
|
1 212.8658600 0.12776106E-01
|
||
|
|
2 49.6001950 0.87688413E-01
|
||
|
|
P 1
|
||
|
|
1 15.5155380 1.0000000
|
||
|
|
P 1
|
||
|
|
1 5.4755711 1.0000000
|
||
|
|
P 1
|
||
|
|
1 2.0441527 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.52179721 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.15064449 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4000000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.6000000 1.0000000
|
||
|
|
|
||
|
|
CHLORINE
|
||
|
|
S 5
|
||
|
|
1 40847.5640000 0.99931999E-03
|
||
|
|
2 6178.5973000 0.75805420E-02
|
||
|
|
3 1424.6428000 0.37585711E-01
|
||
|
|
4 409.2096900 0.13635939
|
||
|
|
5 135.4764600 0.33796115
|
||
|
|
S 1
|
||
|
|
1 50.1319430 1.0000000
|
||
|
|
S 1
|
||
|
|
1 20.2099350 1.0000000
|
||
|
|
S 1
|
||
|
|
1 6.2827101 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.4595546 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.52706222 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.18840804 1.0000000
|
||
|
|
P 2
|
||
|
|
1 240.7668700 0.13103854E-01
|
||
|
|
2 56.5624060 0.88954474E-01
|
||
|
|
P 1
|
||
|
|
1 17.8457780 1.0000000
|
||
|
|
P 1
|
||
|
|
1 6.3498807 1.0000000
|
||
|
|
P 1
|
||
|
|
1 2.4030754 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.64102163 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.18375019 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4000000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.6000000 1.0000000
|
||
|
|
|
||
|
|
|