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
|
3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization CCSD_T FIRST
3 -39.0345859765
6.0000000000 -0.0000000000 -0.0000000000 -0.1735990917
1.0000000000 0.0000000000 1.6923007780 1.0335073221
1.0000000000 0.0000000000 -1.6923007780 1.0335073221
0.0000000000 0.0000000000 -0.0348955466
0.0000000000 -0.0159016303 0.0174477733
0.0000000000 0.0159016303 0.0174477733
3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization CCSD_T FIRST
3 -39.0431458970
6.0000000000 0.0000000000 0.0000000000 -0.1352195183
1.0000000000 0.0000000000 1.8632611393 0.8050178197
1.0000000000 0.0000000000 -1.8632611393 0.8050178197
0.0000000000 0.0000000000 -0.0128493923
0.0000000000 0.0025351263 0.0064246962
0.0000000000 -0.0025351263 0.0064246962
3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization CCSD_T FIRST
3 -39.0436915284
6.0000000000 0.0000000000 0.0000000000 -0.1233195577
1.0000000000 0.0000000000 1.8826190843 0.7341724235
1.0000000000 0.0000000000 -1.8826190843 0.7341724235
0.0000000000 0.0000000000 -0.0014783680
0.0000000000 -0.0006835596 0.0007391840
0.0000000000 0.0006835596 0.0007391840
3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization CCSD_T FIRST
3 -39.0437121057
6.0000000000 0.0000000000 0.0000000000 -0.1207107499
1.0000000000 0.0000000000 1.8907682539 0.7186411096
1.0000000000 0.0000000000 -1.8907682539 0.7186411096
0.0000000000 0.0000000000 -0.0001056752
0.0000000000 -0.0000872718 0.0000528376
0.0000000000 0.0000872718 0.0000528376
3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization CCSD_T FIRST
3 -39.0437122711
6.0000000000 0.0000000000 0.0000000000 -0.1204686262
1.0000000000 0.0000000000 1.8916125760 0.7171996471
1.0000000000 0.0000000000 -1.8916125760 0.7171996471
0.0000000000 0.0000000000 -0.0000021063
0.0000000000 -0.0000014647 0.0000010532
0.0000000000 0.0000014647 0.0000010532
3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization CCSD_T FIRST
3 -39.0437122690
6.0000000000 0.0000000000 0.0000000000 -0.1204639939
1.0000000000 0.0000000000 1.8916281859 0.7171720692
1.0000000000 0.0000000000 -1.8916281859 0.7171720692
0.0000000000 0.0000000000 -0.0000000074
0.0000000000 0.0000000055 0.0000000037
0.0000000000 -0.0000000055 0.0000000037
|
