2
O 0.00000000 0.7 0.36937294
3
H 0.78397590 0.7 -0.18468647
4
H -0.78397590 0.7 -0.18468647
5
O 0.00000000 -0.7 0.36937294
6
H 0.78397590 -0.7 -0.18468647
7
H -0.78397590 -0.70010 -0.18468647
10
C 0.0000000000 0.0000000000 0.0000000000
11
H -0.0000000000 0.8978879892 0.6346005682
12
H 0.8978879892 0.0000000000 -0.6346005682
13
H -0.0000000000 -0.8978879892 0.6346005682
14
H -0.8978879892 -0.0000000000 -0.6346005682
17
H 0.0000000000 0.0000000000 -0.0206369322
18
C 0.0000000000 0.0000000000 1.0582603897
19
N 0.0000000000 0.0000000000 2.2403465425
21
test_molecule_multiplicity:
31
test_molecule_symmetry:
32
auto auto auto auto auto auto
48
C 0.1000000000 0.0000000000 0.5838473500
49
C -0.1000000000 0.0000000000 -0.5838473500
50
H -0.1000000000 0.0000000000 1.6481778250
51
H 0.1000000000 0.0000000000 -1.6481778250
58
he_d2h_ h2o_c2v_ h2orot_c2v_ h2ostack_c2v_ h2ostack_c1_ az_c2_
59
c2h4_d2h_ c2h4_d2_ c2h4_c2v_
60
c2h2_d2h_ ch4_c2v_ hno_cs_
61
nh3_cs_ c2h6_c2h_ c2h4f2_c2h_
62
c2h2cl2f2_ci_ ch2nh_cs_ hcn_c2v_
66
C 0.0000000000 0.0000000000 0.5838473500
67
C 0.0000000000 0.0000000000 -0.5838473500
68
H 0.0000000000 0.0000000000 1.6481778250
69
H 0.0000000000 0.0000000000 -1.6481778250
72
H 0.0006818551 0.0049963947 0.0000000000
73
N 1.0649376841 -0.0108821445 0.0000000000
74
O 1.4469604608 1.1545857497 0.0000000000
77
C -0.7649739588 -0.0000000251 -0.0000000000
78
C 0.7649739588 0.0000000251 0.0000000000
79
H -1.1648059741 1.0275867189 -0.0000000000
80
Cl -1.1648059586 -0.5137883349 -0.8899130700
81
F -1.1648059586 -0.5137883349 0.8899130700
82
H 1.1648059741 -1.0275867189 0.0000000000
83
Cl 1.1648059586 0.5137883349 0.8899130700
84
F 1.1648059586 0.5137883349 -0.8899130700
87
He 0.78397590 0.00000000 -0.18468647
90
C -0.7649739588 -0.0000000000 -0.0000000000
91
C 0.7649739588 0.0000000000 0.0000000000
92
H -1.1648059741 1.0275867189 -0.0000000000
93
H -1.1648059586 -0.5137883349 -0.8899130700
94
F -1.1648059586 -0.5137883349 0.8899130700
95
H 1.1648059741 -1.0275867189 0.0000000000
96
H 1.1648059586 0.5137883349 0.8899130700
97
F 1.1648059586 0.5137883349 -0.8899130700
106
N 0.0000000000 0.0000000000 -0.7814182104
107
H 0.0000000000 0.0000000000 -1.7823843977
108
C -0.1305239413 -1.0256877124 0.0677647705
109
C 0.1305239413 1.0256877124 0.0677647705
110
H 0.9573953321 1.7135654218 -0.0065552280
111
H -0.9573953321 -1.7135654218 -0.0065552280
112
H 0.6519242803 -1.2285756006 0.7650438540
113
H -0.6519242803 1.2285756006 0.7650438540
116
C -0.0000000000 0.0000000000 0.6754260312
117
C -0.0000000000 -0.0000000000 -0.6754260312
118
H 0.0000000000 0.9349720000 1.2491900312
119
H -0.0000000000 0.9349720000 -1.2491900312
120
H 0.0000000000 -0.9349720000 1.2491900312
121
H 0.0000000000 -0.9349720000 -1.2491900312
124
O 0.00000000 0.70000000 0.36937294
125
H 0.78397590 0.70000000 -0.18468647
126
H -0.78397590 0.70000000 -0.18468647
127
O 0.00000000 -0.70000000 0.36937294
128
H 0.78397590 -0.70000000 -0.18468647
129
H -0.78397590 -0.70000000 -0.18468647
142
C -0.0000000000 0.0000000000 0.6754260312
143
C -0.0000000000 -0.0000000000 -0.6754260312
144
H 0.1000000000 0.9349720000 1.2491900312
145
H -0.1000000000 -0.9349720000 1.2491900312
146
H 0.1000000000 -0.9349720000 -1.2491900312
147
H -0.1000000000 0.9349720000 -1.2491900312
150
C -0.7649739588 -0.0000000251 -0.0000000000
151
C 0.7649739588 0.0000000251 0.0000000000
152
H -1.1648059741 1.0275867189 -0.0000000000
153
H -1.1648059586 -0.5137883349 -0.8899130700
154
H -1.1648059586 -0.5137883349 0.8899130700
155
H 1.1648059741 -1.0275867189 0.0000000000
156
H 1.1648059586 0.5137883349 0.8899130700
157
H 1.1648059586 0.5137883349 -0.8899130700
160
symmetry test series 3
163
H 0.5 -0.5 -0.18468647
164
H -0.5 0.5 -0.18468647
167
N 0.0000000 0.1009222754 0.0000000000
168
H 0.9306492374 -0.3249332948 0.0000000000
169
H -0.4653246187 -0.3249331830 -0.8059658816
170
H -0.4653246187 -0.3249331830 0.8059658816
175
O 0.00000000 0.00000000 0.36937294
176
H 0.78397590 0.00000000 -0.18468647
177
H -0.78397590 0.00000000 -0.18468647
180
O 0.00000000 0.00000000 0.36937294
181
H 0.78397590 0.00000000 -0.18468647
182
H -0.78397590 0.00000000 -0.18468647
185
C -0.0000000000 0.0000000000 0.6754260312
186
C -0.0000000000 -0.0000000000 -0.6754260312
187
H 0.0000000000 0.9349720000 1.2491900312
188
H 0.0000000000 -0.9349720000 1.2491900312
189
H 0.9349720000 -0.0000000000 -1.2491900312
190
H -0.9349720000 0.0000000000 -1.2491900312
193
C 0.0052528981 -0.0034481158 0.0000000000
194
N 1.2911616648 -0.0104742704 0.0000000000
195
H -0.6303987559 0.9005568554 0.0000000000
196
H 1.6202353303 0.9675208104 0.0000000000
197
H -0.5232511373 -0.9688452795 0.0000000000