2
C$Id: blkdat240lin.f,v 1.2 1995-02-02 23:23:48 d3g681 Exp $
3
implicit double precision (a-h, o-z)
6
c initalize data in common ... clumsy but avoids code to read in data
8
c line of sixteen be atoms 4.0 a.u. apart with 240 orbitals
10
c have 9s functions on each center and simulate p's by having
11
c s function at +- 1 in each of x, y, z
13
data ax / 0.0d0, 4.0d0, 8.0d0, 12.0d0,
14
$ 16.0d0, 20.0d0, 24.0d0, 28.0d0,
15
$ 32.0d0, 36.0d0, 40.0d0, 44.0d0,
16
$ 48.0d0, 52.0d0, 56.0d0, 60.0d0/
19
data q /16*4.0d0/, enrep/152.3666555456/
21
data x /9*0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0,
22
$ 9*4.0d0, 5.6d0, 2.4d0, 4.0d0, 4.0d0, 4.0d0, 4.0d0,
23
$ 9*8.0d0, 9.6d0, 6.4d0, 8.0d0, 8.0d0, 8.0d0, 8.0d0,
24
$ 9*12.0d0,13.6d0, 10.4d0,12.0d0,12.0d0,12.0d0,12.0d0,
25
$ 9*16.0d0,17.6d0, 14.4d0,16.0d0,16.0d0,16.0d0,16.0d0,
26
$ 9*20.0d0,21.6d0, 18.4d0,20.0d0,20.0d0,20.0d0,20.0d0,
27
$ 9*24.0d0,25.6d0, 22.4d0,24.0d0,24.0d0,24.0d0,24.0d0,
28
$ 9*28.0d0,29.6d0, 26.4d0,28.0d0,28.0d0,28.0d0,28.0d0,
29
$ 9*32.0d0,33.6d0, 30.4d0,32.0d0,32.0d0,32.0d0,32.0d0,
30
$ 9*36.0d0,37.6d0, 34.4d0,36.0d0,36.0d0,36.0d0,36.0d0,
31
$ 9*40.0d0,41.6d0, 38.4d0,40.0d0,40.0d0,40.0d0,40.0d0,
32
$ 9*44.0d0,45.6d0, 42.4d0,44.0d0,44.0d0,44.0d0,44.0d0,
33
$ 9*48.0d0,49.6d0, 46.4d0,48.0d0,48.0d0,48.0d0,48.0d0,
34
$ 9*52.0d0,53.6d0, 50.4d0,52.0d0,52.0d0,52.0d0,52.0d0,
35
$ 9*56.0d0,57.6d0, 54.4d0,56.0d0,56.0d0,56.0d0,56.0d0,
36
$ 9*60.0d0,61.6d0, 58.4d0,60.0d0,60.0d0,60.0d0,60.0d0/
37
data y /9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0,
38
$ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0,
39
$ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0,
40
$ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0,
41
$ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0,
42
$ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0,
43
$ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0,
44
$ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0,
45
$ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0,
46
$ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0,
47
$ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0,
48
$ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0,
49
$ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0,
50
$ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0,
51
$ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0,
52
$ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0/
53
data z /9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0,
54
$ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0,
55
$ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0,
56
$ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0,
57
$ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0,
58
$ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0,
59
$ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0,
60
$ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0,
61
$ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0,
62
$ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0,
63
$ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0,
64
$ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0,
65
$ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0,
66
$ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0,
67
$ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0,
68
$ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0/
69
data expnt /1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0,
70
$ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0,
71
$ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0,
72
$ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0,
73
$ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0,
74
$ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0,
75
$ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0,
76
$ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0,
77
$ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0,
78
$ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0,
79
$ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0,
80
$ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0,
81
$ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0,
82
$ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0,
83
$ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0,
84
$ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0,
85
$ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0,
86
$ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0,
87
$ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0,
88
$ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0,
89
$ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0,
90
$ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0,
91
$ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0,
92
$ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0,
93
$ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0,
94
$ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0,
95
$ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0,
96
$ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0,
97
$ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0,
98
$ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0,
99
$ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0,
100
$ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0/