1test_basis:
23-21G
3method:
4scf
5followed:
6     1.0 STRE 1 5
7  + -1.0 STRE 4 5
8
9fzv:
10
11fixed:
12
13test_method:
14scf
15frequencies:
16no
17test_molecule_symmetry:
18c1   c1
19label:
20transition state optimization test series
21socc:
22auto
23state:
241
25optimize:
26yes
27az2:
28  N   0.5160760260   0.0451973481  -0.9561419416
29  H  -0.1954758865   0.1783994191  -1.6584536141
30  C   0.0309525092  -0.6952693249   0.2544556467
31  C  -0.0645651947   0.7712130170   0.6082299607
32  H   0.8537403740   1.0485741465  -0.3202019149
33  H  -0.8881649304  -1.2248905629   0.0829489840
34  H   0.7953075079  -1.2835341809   0.7191814995
35  H  -1.0478704057   1.1603101379   0.3586855646
36
37docc:
38auto
39az3:
40  N  -0.3539540109   0.0396886929  -1.0611273541
41  H   0.3226775218   0.0469519210  -1.8057741733
42  C   0.1322819144  -0.6605605520   0.1165276308
43  C  -0.1177861461   1.1850778836  -0.0983339144
44  H   0.6125207853   0.4301564331   0.7468703484
45  H  -0.6210301987  -1.1413729505   0.7024033560
46  H   1.0763532368  -1.1648156964   0.0276286716
47  H  -1.0510631026   1.2648742683   0.4605096201
48
49fzc:
50
51test_molecule_followed:
52azc2 azc3
53molecule:
54  N   0.5160760260   0.0451973481  -0.9561419416
55  H  -0.1954758865   0.1783994191  -1.6584536141
56  C   0.0309525092  -0.6952693249   0.2544556467
57  C  -0.0645651947   0.7712130170   0.6082299607
58  H   0.8537403740   1.0485741465  -0.3202019149
59  H  -0.8881649304  -1.2248905629   0.0829489840
60  H   0.7953075079  -1.2835341809   0.7191814995
61  H  -1.0478704057   1.1603101379   0.3586855646
62
63grid:
64default
65test_molecule:
66az2  az3
67azc2:
68     1.0 STRE 1 5
69  + -1.0 STRE 4 5
70
71azc3:
72     1.0 STRE 3 5
73  + -1.0 STRE 4 5
74
75transition_state:
76yes
77test_calc:
78opt
79basis:
803-21G
81checkpoint:
82no
83restart:
84no
85symmetry:
86c1
87