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Viewing changes to src/bin/mpqc/validate/ref/symm3_nh3_cs_scfsto3gauto.qci

  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck
  • Date: 2005-11-27 11:41:49 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20051127114149-zgz9r3gk50w8ww2q
Tags: 2.3.0-1
http://bugs.debian.org/339232
* New upstream release.
* debian/rules (SONAME): Activate awk snippet for automatic so-name
  detection again, resulting in a bump to `7' and making a `c2a' for
  the C++ allocator change unnecessary; closes: #339232.
* debian/patches/00list (08_gcc-4.0_fixes): Removed, no longer needed.
* debian/rules (test): Remove workarounds, do not abort build if tests
  fail.
* debian/ref: Removed.
* debian/control.in (libsc): Added Conflict against libsc6c2.

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Lines of Context:
src/bin/mpqc/validate/ref/symm3_nh3_cs_scfsto3gauto.qci
 
1
h2ostack_c1_:
 
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
 
8
 
 
9
ch4_c2v_:
 
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
 
15
 
 
16
hcn_c2v_:
 
17
      H     0.0000000000     0.0000000000    -0.0206369322
 
18
      C     0.0000000000     0.0000000000     1.0582603897
 
19
      N     0.0000000000     0.0000000000     2.2403465425
 
20
 
 
21
test_molecule_multiplicity:
 
22
1               1               1                              1               1               1
 
23
                              1               1               3
 
24
                              1               1               1
 
25
                              1               1               1
 
26
                              1               1               1
 
27
                              1
 
28
 
 
29
frequencies:
 
30
no
 
31
test_molecule_symmetry:
 
32
auto            auto            auto                            auto            auto            auto
 
33
                            auto            auto            auto
 
34
                            auto            auto            auto
 
35
                            auto            auto            auto
 
36
                            auto            auto            auto
 
37
                            auto
 
38
 
 
39
gradient:
 
40
yes
 
41
socc:
 
42
auto
 
43
optimize:
 
44
no
 
45
docc:
 
46
auto
 
47
c2h2_c2h_:
 
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
 
52
 
 
53
fzc:
 
54
 
 
55
grid:
 
56
default
 
57
test_molecule:
 
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_
 
63
                            c2h2_c2h_
 
64
 
 
65
c2h2_d2h_:
 
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
 
70
 
 
71
hno_cs_:
 
72
      H     0.0006818551     0.0049963947     0.0000000000
 
73
      N     1.0649376841    -0.0108821445     0.0000000000
 
74
      O     1.4469604608     1.1545857497     0.0000000000
 
75
 
 
76
c2h2cl2f2_ci_:
 
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
 
85
 
 
86
he_d2h_:
 
87
    He          0.78397590     0.00000000    -0.18468647
 
88
 
 
89
c2h4f2_c2h_:
 
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
 
98
 
 
99
basis:
 
100
STO-3G
 
101
restart:
 
102
no
 
103
test_basis:
 
104
STO-3G
 
105
az_c2_:
 
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
 
114
 
 
115
c2h4_d2h_:
 
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
 
122
 
 
123
h2ostack_c2v_:
 
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
 
130
 
 
131
method:
 
132
scf
 
133
followed:
 
134
 
 
135
fzv:
 
136
 
 
137
fixed:
 
138
 
 
139
test_method:
 
140
scf
 
141
c2h4_d2_:
 
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
 
148
 
 
149
c2h6_c2h_:
 
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
 
158
 
 
159
label:
 
160
symmetry test series 3
 
161
h2orot_c2v_:
 
162
     O          0.0     0.0     0.36937294
 
163
     H          0.5    -0.5    -0.18468647
 
164
     H         -0.5     0.5    -0.18468647
 
165
 
 
166
nh3_cs_:
 
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
 
171
 
 
172
state:
 
173
1
 
174
molecule:
 
175
      N     0.0000000        0.1009222754     0.0000000000
 
176
      H     0.9306492374    -0.3249332948     0.0000000000
 
177
      H    -0.4653246187    -0.3249331830    -0.8059658816
 
178
      H    -0.4653246187    -0.3249331830     0.8059658816
 
179
 
 
180
h2o_c2v_:
 
181
     O          0.00000000     0.00000000     0.36937294 
 
182
     H          0.78397590     0.00000000    -0.18468647 
 
183
     H         -0.78397590     0.00000000    -0.18468647 
 
184
 
 
185
c2h4_c2v_:
 
186
      C    -0.0000000000     0.0000000000     0.6754260312
 
187
      C    -0.0000000000    -0.0000000000    -0.6754260312
 
188
      H     0.0000000000     0.9349720000     1.2491900312
 
189
      H     0.0000000000    -0.9349720000     1.2491900312
 
190
      H     0.9349720000    -0.0000000000    -1.2491900312
 
191
      H    -0.9349720000     0.0000000000    -1.2491900312
 
192
 
 
193
ch2nh_cs_:
 
194
      C     0.0052528981    -0.0034481158     0.0000000000
 
195
      N     1.2911616648    -0.0104742704     0.0000000000
 
196
      H    -0.6303987559     0.9005568554     0.0000000000
 
197
      H     1.6202353303     0.9675208104     0.0000000000
 
198
      H    -0.5232511373    -0.9688452795     0.0000000000
 
199
 
 
200
checkpoint:
 
201
no
 
202
symmetry:
 
203
auto