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|
$Basis = aug-cc-pCVTZ-CTOCD-uc
$Elements supported
$H C N O F
$
$ REFERENCE A. Ligabue, S. P. A. Sauer and P. Lazzeretti, J. Chem. Phys. 118, 6830-6845 (2003)
$ T. H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989)
$ R. A. Kendall, T. H. Dunning, Jr. and R. J. Harrison, J. Chem. Phys. 96, 6769 (1992).
$ D. E. Woon and T. H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
************************************************************************
a 1
$ HYDROGEN (6s,4p,1d) -> [4s,4p,1d]
$ HYDROGEN Diffuse (1s,1p)
$ S-TYPE FUNCTIONS
6 4 0
33.8700000 0.006068 0.00000000 0.00000000 0.00000000
5.0950000 0.045308 0.00000000 0.00000000 0.00000000
1.1590000 0.202822 0.00000000 0.00000000 0.00000000
0.3258000 0.503903 1.00000000 0.00000000 0.00000000
0.1027000 0.383421 0.00000000 1.00000000 0.00000000
0.0252600 0.0 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
5 5 0
18.5020000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5.1020000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
1.4070000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.3880000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.1020000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
2 2 0
1.05700 1.00000000 0.00000000
0.24700 0.00000000 1.00000000
a 6
$ CARBON (11s,10p,5d,1f) -> [5s,10p,5d,1f]
$ CARBON Diffuse (1s,1p,1d)
$ S-TYPE FUNCTIONS
11 5 0
8236.0000000 0.000531 -0.000113 0.0 0.0 0.0
1235.0000000 0.004108 -0.000878 0.0 0.0 0.0
280.8000000 0.021087 -0.004540 0.0 0.0 0.0
79.2700000 0.081853 -0.018133 0.0 0.0 0.0
25.5900000 0.234817 -0.055760 0.0 0.0 0.0
8.9970000 0.434401 -0.126895 0.0 0.0 0.0
3.3190000 0.346129 -0.170352 0.0 0.0 0.0
0.9059000 0.039378 0.140382 1.0 0.0 0.0
0.3643000 -0.008983 0.598684 0.0 0.0 0.0
0.1285000 0.002385 0.395389 0.0 1.0 0.0
0.0440200 0.000000 0.0 0.0 0.0 1.0
$ P-TYPE FUNCTIONS
11 11 0
1736.0000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
383.4000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
84.7000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33.1900000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
18.7100000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8.7780000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4.1330000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.2000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.3827000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.1209000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.0356900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
6 6 0
45.03000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14.83900000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3.78400000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
1.0970000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.3180000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.1000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
2 2 0
0.7610000 1.00000000 0.00000000
0.2680000 0.00000000 1.00000000
a 7
$ NITROGEN (11s,10p,5d,1f) -> [5s,10p,5d,1f]
$ NITROGEN Diffuse (1s,1p,1d)
$ S-TYPE FUNCTIONS
11 5 0
11420.000000 0.000523 -0.000115 0.0 0.0 0.0
1712.000000 0.004045 -0.000895 0.0 0.0 0.0
389.300000 0.020775 -0.004624 0.0 0.0 0.0
110.000000 0.080727 -0.018528 0.0 0.0 0.0
35.570000 0.233074 -0.057339 0.0 0.0 0.0
12.540000 0.433501 -0.132076 0.0 0.0 0.0
4.644000 0.347472 -0.172510 0.0 0.0 0.0
1.293000 0.041262 0.151814 1.0 0.0 0.0
0.511800 -0.008508 0.599944 0.0 0.0 0.0
0.1787000 0.002384 0.387462 0.0 1.0 0.0
0.0576000 0.000000 0.000000 0.0 0.0 1.0
$ P-TYPE FUNCTIONS
11 11 0
2390.0000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
533.8000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
119.2000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44.8490000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26.6300000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11.8710000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5.9480000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.7420000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.5550000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.1725000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.0491000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
6 6 0
72.55000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14.20000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5.83300000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
1.6540000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.4690000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.1510000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
2 2 0
1.0930000 1.00000000 0.00000000
0.364 0.00000000 1.00000000
a 8
$ OXYGEN (11s,10p,5d,1f) -> [5s,10p,5d,1f]
$ OXYGEN Diffuse (1s,1p,1d)
$ S-TYPE FUNCTIONS
11 5 0
15330.00000 0.000508 -0.000115 0.0 0.0 0.0
2299.00000 0.003929 -0.000895 0.0 0.0 0.0
522.40000 0.020243 -0.004636 0.0 0.0 0.0
147.30000 0.079181 -0.018724 0.0 0.0 0.0
47.55000 0.230687 -0.058463 0.0 0.0 0.0
16.76000 0.433118 -0.136463 0.0 0.0 0.0
6.20700 0.350260 -0.175740 0.0 0.0 0.0
1.75200 0.042728 0.160934 1.0 0.0 0.0
0.68820 -0.008154 0.603418 0.0 0.0 0.0
0.23840 0.002381 0.378765 0.0 1.0 0.0
0.07376 0.000000 0.000000 0.0 0.0 1.0
$ P-TYPE FUNCTIONS
11 11 0
3031.00000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
681.5000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
153.2000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57.4370000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34.4600000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
15.1590000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7.7490000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2.2800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.7156000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.2140000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.0597400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
6 6 0
106.8000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
15.85800000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8.30200000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
2.3140000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.6450000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.2140000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
2 2 0
1.4280000 1.00000000 0.00000000
0.5000000 0.00000000 1.00000000
a 9
$ FLUORINE (11s,10p,5d,1f) -> [5s,10p,5d,1f]
$ FLUORINE Diffuse (1s,1p,1d)
$ S-TYPE FUNCTIONS
11 5 0
19500.00000 0.000507 -0.000117 0.0 0.0 0.0
2923.00000 0.003923 -0.000912 0.0 0.0 0.0
664.50000 0.020200 -0.004717 0.0 0.0 0.0
187.50000 0.079010 -0.019086 0.0 0.0 0.0
60.62000 0.230439 -0.059655 0.0 0.0 0.0
21.42000 0.432872 -0.140010 0.0 0.0 0.0
7.95000 0.349964 -0.176782 0.0 0.0 0.0
2.25700 0.043233 0.171625 1.0 0.0 0.0
0.88150 -0.007892 0.605043 0.0 0.0 0.0
0.30410 0.002384 0.369512 0.0 1.0 0.0
0.09158 0.000000 0.000000 0.0 0.0 1.0
$ P-TYPE FUNCTIONS
11 11 0
3791.00000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
857.5000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
194.0000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
71.3480000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
43.8800000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
18.7560000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9.9260000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2.9300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.9132000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.2672000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.0736100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
6 6 0
149.0000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19.10800000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11.2900000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
3.1070000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.8550000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.2920000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
2 2 0
1.9170000 1.00000000 0.00000000
0.7240000 0.00000000 1.00000000
|
