1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
|
psi: (
label = "CC3 CH"
jobtype = sp
wfn = eom_cc3
reference = rohf
multi = 2
docc = (3 0 0 0)
socc = (0 0 0 1)
states_per_irrep = (3 0 0 0)
prop_root = 2
freeze_core = true
maxiter = 100
basis = "Sadlej-pVTZ"
puream = true
zmat = (
C
H 1 1.1198
)
)
BASIS: (
HYDROGEN:"Sadlej-pVTZ" = (
(S ( 33.8650140000 0.0060680000)
( 5.0947880000 0.0453160000)
( 1.1587860000 0.2028460000)
( 0.3258400000 0.5037090000))
(S ( 0.1027410000 1.0000000000))
(S ( 0.0324000000 1.0000000000))
(P ( 1.1588000000 0.1884400000)
( 0.3258000000 0.8824200000))
(P ( 0.1027000000 0.1178000000)
( 0.0324000000 0.0042000000)))
CARBON:"Sadlej-pVTZ" = (
(S ( 5240.6353000000 0.0009370000)
( 782.2048000000 0.0072280000)
( 178.3508300000 0.0363440000)
( 50.8159420000 0.1306000000)
( 16.8235620000 0.3189310000))
(S ( 6.1757760000 0.4387420000)
( 2.4180490000 0.2149740000))
(S ( 0.5119000000 1.0000000000))
(S ( 0.1565900000 1.0000000000))
(S ( 0.0479000000 1.0000000000))
(P ( 18.8418000000 0.0138870000)
( 4.1592400000 0.0862790000)
( 1.2067100000 0.2887440000)
( 0.3855400000 0.4994110000))
(P ( 0.1219400000 1.0000000000))
(P ( 0.0385680000 1.0000000000))
(D ( 1.2067000000 0.2628500000)
( 0.3855000000 0.8043000000))
(D ( 0.1219000000 0.6535000000)
( 0.0386000000 0.8636000000)))
OXYGEN:"Sadlej-pVTZ" = (
(S ( 10662.2850000000 0.0007990000)
( 1599.7097000000 0.0061530000)
( 364.7252600000 0.0311570000)
( 103.6517900000 0.1155960000)
( 33.9058050000 0.3015520000))
(S ( 12.2874690000 0.4448700000)
( 4.7568050000 0.2431720000))
(S ( 1.0042710000 1.0000000000))
(S ( 0.3006860000 1.0000000000))
(S ( 0.0900300000 1.0000000000))
(P ( 34.8564630000 0.0156480000)
( 7.8431310000 0.0981970000)
( 2.3062490000 0.3077680000)
( 0.7231640000 0.4924700000))
(P ( 0.2148820000 1.0000000000))
(P ( 0.0638500000 1.0000000000))
(D ( 2.3062000000 0.2027000000)
( 0.7232000000 0.5791000000))
(D ( 0.2149000000 0.7854500000)
( 0.0639000000 0.5338700000)))
)
|
