2
H 0.0000000000 0.0000000000 0.3649837261
3
H 0.0000000000 0.0000000000 -0.3649837261
7
test_molecule_symmetry:
8
auto auto auto auto auto auto auto auto auto auto c2v d2h c2v c2v cs c2v c2v
11
Al 0.00 0.00 -0.001118
19
- - - - - - - - - - - - - 5,0,1,2 - - -
28
H 0.0000 0.0000 0.6331
29
Cl 0.0000 0.0000 -0.6331
32
O -0.0643722169 0.0000000000 0.0000000000
33
H 0.5089952746 0.0000000000 0.7540982555
34
H 0.5089952746 0.0000000000 -0.7540982555
37
C 0.0000000000 0.0000000000 0.0000000000
38
H 0.0000000000 -0.8847967232 -0.6256580847
39
H 0.0000000000 0.8847967232 -0.6256580847
40
H -0.8847967232 0.0000000000 0.6256580847
41
H 0.8847967232 0.0000000000 0.6256580847
46
h2 lih beh2 b2h6 nh3 ch4 c2h4 c2h2 h2o hf nah mgh2 alh sih2 ph3 h2s hcl
49
N -0.0034916912 0.0850981908 0.0000000000
50
H -0.4697337384 -0.2845917194 0.8068357296
51
H -0.4697337384 -0.2845917194 -0.8068357296
52
H 0.9276944781 -0.2863720340 -0.0000000000
60
S 0.0000 0.0000 0.6043
61
H 0.9730 0.0000 -0.2971
62
H -0.9730 0.0000 -0.2971
65
P -0.0041 0.5472 0.0000
66
H -0.6045 -0.1814 1.0377
67
H -0.6045 -0.1814 -1.0377
68
H 1.1930 -0.1844 0.0000
81
Be 0.0000000000 0.0000000000 0.0000000000
82
H 0.0000000000 0.0000000000 1.3342153178
83
H 0.0000000000 0.0000000000 -1.3342153178
92
Li 0.0000000000 0.0000000000 0.2936148994
93
H 0.0000000000 0.0000000000 -1.3419237162
102
H 1.0369050385 0.0000000000 1.4625096424
103
H -1.0369050385 -0.0000000000 1.4625096424
104
B 0.0000000000 -0.0000000000 0.8890284659
105
H -0.0000000000 0.9696027632 0.0000000000
106
H -0.0000000000 -0.9696027632 0.0000000000
107
B 0.0000000000 -0.0000000000 -0.8890284659
108
H 1.0369050385 0.0000000000 -1.4625096424
109
H -1.0369050385 0.0000000000 -1.4625096424
112
H 0.0000000000 0.0000000000 1.6496819172
113
C 0.0000000000 0.0000000000 0.5927241884
114
C 0.0000000000 0.0000000000 -0.5927241884
115
H 0.0000000000 0.0000000000 -1.6496819172
118
C 0.0000000000 0.0000000000 0.6584663935
119
C 0.0000000000 0.0000000000 -0.6584663935
120
H 0.9143341544 0.0000000000 -1.2257013122
121
H -0.9143341544 0.0000000000 -1.2257013122
122
H 0.9143341544 0.0000000000 1.2257013122
123
H -0.9143341544 0.0000000000 1.2257013122
128
P -0.0041 0.5472 0.0000
129
H -0.6045 -0.1814 1.0377
130
H -0.6045 -0.1814 -1.0377
131
H 1.1930 -0.1844 0.0000
134
Si 0.00 0.0000 0.02361
135
H 0.00 -1.0971 -1.01181
136
H 0.00 1.0971 -1.01181
141
H 0.0000000000 0.0000000000 0.9051021455
142
F 0.0000000000 0.0000000000 -0.0058532739