Molecule auto special bond generation overflow

[alberto]

Hi,

using atom_style charge and defining molecule with molecule command I recived this error

in the manual I have not found any indication for this error

Created on Mon Sep 09 17:54:01 2019

1733 atoms
4 atom types

0.000000 27.718000 xlo xhi
0.000000 34.840000 ylo yhi
0.000000 30.228000 zlo zhi
0.000000 0.000000 0.000000 xy xz yz

Masses

1 28.085500000 # Si3
2 15.999400000 # O_3_z
3 12.010700000 # C_3
4 1.007940000 # H_

Atoms

1 1 0.00000 4.08979 0.83964 1.14111
2 1 0.00000 2.84802 3.67910 0.72789
3 2 0.00000 1.27919 7.43486 3.51491
4 2 0.00000 1.30552 3.87421 1.04196
5 2 0.00000 3.75856 6.60044 3.34473
6 2 0.00000 3.17094 8.36160 0.11789
7 2 0.00000 3.74886 4.50133 1.78103
8 1 0.00000 11.01929 9.54964 1.14111
9 1 0.00000 9.77752 12.38910 0.72789
10 2 0.00000 8.20869 16.14486 3.51491
11 2 0.00000 8.23502 12.58421 1.04196
12 2 0.00000 10.68806 15.31044 3.34473
13 2 0.00000 10.10044 17.07160 0.11789
14 2 0.00000 10.67836 13.21133 1.78103
15 1 0.00000 9.76921 16.58036 3.66001
16 1 0.00000 11.01098 13.74090 3.24709
17 2 0.00000 12.57981 9.98514 0.99601
18 2 0.00000 12.55348 13.54579 3.56086
19 2 0.00000 10.10044 10.81956 0.82583
20 2 0.00000 10.68806 9.05840 2.63679
21 2 0.00000 10.11014 12.91867 4.29993
22 1 0.00000 2.83971 7.87036 3.66001
23 1 0.00000 4.08148 5.03090 3.24709
24 2 0.00000 5.65031 1.27514 0.99601
25 2 0.00000 5.62398 4.83579 3.56086
26 2 0.00000 3.17094 2.10956 0.82583
27 2 0.00000 3.75856 0.34840 2.63679
28 2 0.00000 3.18064 4.20867 4.29993
29 1 0.00000 4.08979 16.58036 3.66001
30 1 0.00000 2.84802 13.74090 3.24709
31 2 0.00000 1.27919 9.98514 0.99601
32 2 0.00000 1.30552 13.54579 3.56086
33 2 0.00000 3.75856 10.81956 0.82583
34 2 0.00000 3.17094 9.05840 2.63679
35 2 0.00000 3.74886 12.91867 4.29993
36 1 0.00000 11.01929 7.87036 3.66001
37 1 0.00000 9.77752 5.03090 3.24709
38 2 0.00000 8.20869 1.27514 0.99601
39 2 0.00000 8.23502 4.83579 3.56086
40 2 0.00000 10.68806 2.10956 0.82583
41 2 0.00000 10.10044 0.34840 2.63679
42 2 0.00000 10.67836 4.20867 4.29993
43 1 0.00000 9.76921 0.83964 1.14111
44 1 0.00000 11.01098 3.67910 0.72789
45 2 0.00000 12.57981 7.43486 3.51491
46 2 0.00000 12.55348 3.87421 1.04196
47 2 0.00000 10.10044 6.60044 3.34473
48 2 0.00000 10.68806 8.36160 0.11789
49 2 0.00000 10.11014 4.50133 1.78103
50 1 0.00000 2.83971 9.54964 1.14111
51 1 0.00000 4.08148 12.38910 0.72789
52 2 0.00000 5.65031 16.14486 3.51491
53 2 0.00000 5.62398 12.58421 1.04196
54 2 0.00000 3.17094 15.31044 3.34473
55 2 0.00000 3.75856 17.07160 0.11789
56 2 0.00000 3.18064 13.21133 1.78103
57 1 0.00000 0.00000 4.76785 1.25960
58 1 0.00000 0.00000 6.56386 3.76097
59 2 0.00000 0.00000 5.33400 2.74108
60 2 0.00000 0.00000 6.00990 0.24847
61 1 0.00000 6.92950 13.47785 1.25960
62 1 0.00000 6.92950 15.27386 3.76097
63 2 0.00000 6.92950 14.04400 2.74108
64 2 0.00000 6.92950 14.71990 0.24847
65 1 0.00000 0.00000 12.65215 3.77850
66 1 0.00000 0.00000 10.85614 1.24177
67 2 0.00000 0.00000 12.08600 0.22218
68 2 0.00000 0.00000 11.41010 2.76737
69 1 0.00000 6.92950 3.94215 3.77850
70 1 0.00000 6.92950 2.14614 1.24177
71 2 0.00000 6.92950 3.37600 0.22218
72 2 0.00000 6.92950 2.70010 2.76737
73 1 0.00000 4.08979 0.83964 6.17921
74 1 0.00000 2.84802 3.67910 5.76599
75 2 0.00000 1.27919 7.43486 8.55301
76 2 0.00000 1.30552 3.87421 6.07976
77 2 0.00000 3.75856 6.60044 8.38283
78 2 0.00000 3.17094 8.36160 5.15599
79 2 0.00000 3.74886 4.50133 6.81883
80 1 0.00000 11.01929 9.54964 6.17921
81 1 0.00000 9.77752 12.38910 5.76599
82 2 0.00000 8.20869 16.14486 8.55301
83 2 0.00000 8.23502 12.58421 6.07976
84 2 0.00000 10.68806 15.31044 8.38283
85 2 0.00000 10.10044 17.07160 5.15599
86 2 0.00000 10.67836 13.21133 6.81883
87 1 0.00000 9.76921 16.58036 8.69811
88 1 0.00000 11.01098 13.74090 8.28489
89 2 0.00000 12.57981 9.98514 6.03411
90 2 0.00000 12.55348 13.54579 8.59896
91 2 0.00000 10.10044 10.81956 5.86363
92 2 0.00000 10.68806 9.05840 7.67489
93 2 0.00000 10.11014 12.91867 9.33803
94 1 0.00000 2.83971 7.87036 8.69811
95 1 0.00000 4.08148 5.03090 8.28489
96 2 0.00000 5.65031 1.27514 6.03411
97 2 0.00000 5.62398 4.83579 8.59896
98 2 0.00000 3.17094 2.10956 5.86363
99 2 0.00000 3.75856 0.34840 7.67489
100 2 0.00000 3.18064 4.20867 9.33803
101 1 0.00000 4.08979 16.58036 8.69811
102 1 0.00000 2.84802 13.74090 8.28489
103 2 0.00000 1.27919 9.98514 6.03411
104 2 0.00000 1.30552 13.54579 8.59896
105 2 0.00000 3.75856 10.81956 5.86363
106 2 0.00000 3.17094 9.05840 7.67489
107 2 0.00000 3.74886 12.91867 9.33803
108 1 0.00000 11.01929 7.87036 8.69811
109 1 0.00000 9.77752 5.03090 8.28489
110 2 0.00000 8.20869 1.27514 6.03411
111 2 0.00000 8.23502 4.83579 8.59896
112 2 0.00000 10.68806 2.10956 5.86363
113 2 0.00000 10.10044 0.34840 7.67489
114 2 0.00000 10.67836 4.20867 9.33803
115 1 0.00000 9.76921 0.83964 6.17921
116 1 0.00000 11.01098 3.67910 5.76599
117 2 0.00000 12.57981 7.43486 8.55301
118 2 0.00000 12.55348 3.87421 6.07976
119 2 0.00000 10.10044 6.60044 8.38283
120 2 0.00000 10.68806 8.36160 5.15599
121 2 0.00000 10.11014 4.50133 6.81883
122 1 0.00000 2.83971 9.54964 6.17921
123 1 0.00000 4.08148 12.38910 5.76599
124 2 0.00000 5.65031 16.14486 8.55301
125 2 0.00000 5.62398 12.58421 6.07976
126 2 0.00000 3.17094 15.31044 8.38283
127 2 0.00000 3.75856 17.07160 5.15599
128 2 0.00000 3.18064 13.21133 6.81883
129 1 0.00000 0.00000 4.76785 6.29740
130 1 0.00000 0.00000 6.56386 8.79877
131 2 0.00000 0.00000 5.33400 7.77918
132 2 0.00000 0.00000 6.00990 5.28627
133 1 0.00000 6.92950 13.47785 6.29740
134 1 0.00000 6.92950 15.27386 8.79877
135 2 0.00000 6.92950 14.04400 7.77918
136 2 0.00000 6.92950 14.71990 5.28627
137 1 0.00000 0.00000 12.65215 8.81660
138 1 0.00000 0.00000 10.85614 6.27987
139 2 0.00000 0.00000 12.08600 5.26028
140 2 0.00000 0.00000 11.41010 7.80547
141 1 0.00000 6.92950 3.94215 8.81660
142 1 0.00000 6.92950 2.14614 6.27987
143 2 0.00000 6.92950 3.37600 5.26028
144 2 0.00000 6.92950 2.70010 7.80547
145 1 0.00000 4.08979 0.83964 11.21701
146 1 0.00000 2.84802 3.67910 10.80409
147 2 0.00000 1.27919 7.43486 13.59111
148 2 0.00000 1.30552 3.87421 11.11786
149 2 0.00000 3.75856 6.60044 13.42063
150 2 0.00000 3.17094 8.36160 10.19379
151 2 0.00000 3.74886 4.50133 11.85693
152 1 0.00000 11.01929 9.54964 11.21701
153 1 0.00000 9.77752 12.38910 10.80409
154 2 0.00000 8.20869 16.14486 13.59111
155 2 0.00000 8.23502 12.58421 11.11786
156 2 0.00000 10.68806 15.31044 13.42063
157 2 0.00000 10.10044 17.07160 10.19379
158 2 0.00000 10.67836 13.21133 11.85693
159 1 0.00000 9.76921 16.58036 13.73621
160 1 0.00000 11.01098 13.74090 13.32299
161 2 0.00000 12.57981 9.98514 11.07191
162 2 0.00000 12.55348 13.54579 13.63676
163 2 0.00000 10.10044 10.81956 10.90173
164 2 0.00000 10.68806 9.05840 12.71299
165 2 0.00000 10.11014 12.91867 14.37583
166 1 0.00000 2.83971 7.87036 13.73621
167 1 0.00000 4.08148 5.03090 13.32299
168 2 0.00000 5.65031 1.27514 11.07191
169 2 0.00000 5.62398 4.83579 13.63676
170 2 0.00000 3.17094 2.10956 10.90173
171 2 0.00000 3.75856 0.34840 12.71299
172 2 0.00000 3.18064 4.20867 14.37583
173 1 0.00000 4.08979 16.58036 13.73621
174 1 0.00000 2.84802 13.74090 13.32299
175 2 0.00000 1.27919 9.98514 11.07191
176 2 0.00000 1.30552 13.54579 13.63676
177 2 0.00000 3.75856 10.81956 10.90173
178 2 0.00000 3.17094 9.05840 12.71299
179 2 0.00000 3.74886 12.91867 14.37583
180 1 0.00000 11.01929 7.87036 13.73621
181 1 0.00000 9.77752 5.03090 13.32299
182 2 0.00000 8.20869 1.27514 11.07191
183 2 0.00000 8.23502 4.83579 13.63676
184 2 0.00000 10.68806 2.10956 10.90173
185 2 0.00000 10.10044 0.34840 12.71299
186 2 0.00000 10.67836 4.20867 14.37583
187 1 0.00000 9.76921 0.83964 11.21701
188 1 0.00000 11.01098 3.67910 10.80409
189 2 0.00000 12.57981 7.43486 13.59111
190 2 0.00000 12.55348 3.87421 11.11786
191 2 0.00000 10.10044 6.60044 13.42063
192 2 0.00000 10.68806 8.36160 10.19379
193 2 0.00000 10.11014 4.50133 11.85693
194 1 0.00000 2.83971 9.54964 11.21701
195 1 0.00000 4.08148 12.38910 10.80409
196 2 0.00000 5.65031 16.14486 13.59111
197 2 0.00000 5.62398 12.58421 11.11786
198 2 0.00000 3.17094 15.31044 13.42063
199 2 0.00000 3.75856 17.07160 10.19379
200 2 0.00000 3.18064 13.21133 11.85693
201 1 0.00000 0.00000 4.76785 11.33550
202 1 0.00000 0.00000 6.56386 13.83687
203 2 0.00000 0.00000 5.33400 12.81728
204 2 0.00000 0.00000 6.00990 10.32437
205 1 0.00000 6.92950 13.47785 11.33550
206 1 0.00000 6.92950 15.27386 13.83687
207 2 0.00000 6.92950 14.04400 12.81728
208 2 0.00000 6.92950 14.71990 10.32437
209 1 0.00000 0.00000 12.65215 13.85440
210 1 0.00000 0.00000 10.85614 11.31797
211 2 0.00000 0.00000 12.08600 10.29808
212 2 0.00000 0.00000 11.41010 12.84327
213 1 0.00000 6.92950 3.94215 13.85440
214 1 0.00000 6.92950 2.14614 11.31797
215 2 0.00000 6.92950 3.37600 10.29808
216 2 0.00000 6.92950 2.70010 12.84327
217 1 0.00000 17.94879 0.83964 1.14111
218 1 0.00000 16.70702 3.67910 0.72789
219 2 0.00000 15.13819 7.43486 3.51491
220 2 0.00000 15.16452 3.87421 1.04196
221 2 0.00000 17.61756 6.60044 3.34473
222 2 0.00000 17.02994 8.36160 0.11789
223 2 0.00000 17.60786 4.50133 1.78103
224 1 0.00000 24.87829 9.54964 1.14111
225 1 0.00000 23.63652 12.38910 0.72789
226 2 0.00000 22.06769 16.14486 3.51491
227 2 0.00000 22.09402 12.58421 1.04196
228 2 0.00000 24.54706 15.31044 3.34473
229 2 0.00000 23.95944 17.07160 0.11789
230 2 0.00000 24.53736 13.21133 1.78103
231 1 0.00000 23.62821 16.58036 3.66001
232 1 0.00000 24.86998 13.74090 3.24709
233 2 0.00000 26.43881 9.98514 0.99601
234 2 0.00000 26.41248 13.54579 3.56086
235 2 0.00000 23.95944 10.81956 0.82583
236 2 0.00000 24.54706 9.05840 2.63679
237 2 0.00000 23.96914 12.91867 4.29993
238 1 0.00000 16.69871 7.87036 3.66001
239 1 0.00000 17.94048 5.03090 3.24709
240 2 0.00000 19.50931 1.27514 0.99601
241 2 0.00000 19.48298 4.83579 3.56086
242 2 0.00000 17.02994 2.10956 0.82583
243 2 0.00000 17.61756 0.34840 2.63679
244 2 0.00000 17.03964 4.20867 4.29993
245 1 0.00000 17.94879 16.58036 3.66001
246 1 0.00000 16.70702 13.74090 3.24709
247 2 0.00000 15.13819 9.98514 0.99601
248 2 0.00000 15.16452 13.54579 3.56086
249 2 0.00000 17.61756 10.81956 0.82583
250 2 0.00000 17.02994 9.05840 2.63679
251 2 0.00000 17.60786 12.91867 4.29993
252 1 0.00000 24.87829 7.87036 3.66001
253 1 0.00000 23.63652 5.03090 3.24709
254 2 0.00000 22.06769 1.27514 0.99601
255 2 0.00000 22.09402 4.83579 3.56086
256 2 0.00000 24.54706 2.10956 0.82583
257 2 0.00000 23.95944 0.34840 2.63679
258 2 0.00000 24.53736 4.20867 4.29993
259 1 0.00000 23.62821 0.83964 1.14111
260 1 0.00000 24.86998 3.67910 0.72789
261 2 0.00000 26.43881 7.43486 3.51491
262 2 0.00000 26.41248 3.87421 1.04196
263 2 0.00000 23.95944 6.60044 3.34473
264 2 0.00000 24.54706 8.36160 0.11789
265 2 0.00000 23.96914 4.50133 1.78103
266 1 0.00000 16.69871 9.54964 1.14111
267 1 0.00000 17.94048 12.38910 0.72789
268 2 0.00000 19.50931 16.14486 3.51491
269 2 0.00000 19.48298 12.58421 1.04196
270 2 0.00000 17.02994 15.31044 3.34473
271 2 0.00000 17.61756 17.07160 0.11789
272 2 0.00000 17.03964 13.21133 1.78103
273 1 0.00000 13.85900 4.76785 1.25960
274 1 0.00000 13.85900 6.56386 3.76097
275 2 0.00000 13.85900 5.33400 2.74108
276 2 0.00000 13.85900 6.00990 0.24847
277 1 0.00000 20.78850 13.47785 1.25960
278 1 0.00000 20.78850 15.27386 3.76097
279 2 0.00000 20.78850 14.04400 2.74108
280 2 0.00000 20.78850 14.71990 0.24847
281 1 0.00000 13.85900 12.65215 3.77850
282 1 0.00000 13.85900 10.85614 1.24177
283 2 0.00000 13.85900 12.08600 0.22218
284 2 0.00000 13.85900 11.41010 2.76737
285 1 0.00000 20.78850 3.94215 3.77850
286 1 0.00000 20.78850 2.14614 1.24177
287 2 0.00000 20.78850 3.37600 0.22218
288 2 0.00000 20.78850 2.70010 2.76737
289 1 0.00000 17.94879 0.83964 6.17921
290 1 0.00000 16.70702 3.67910 5.76599
291 2 0.00000 15.13819 7.43486 8.55301
292 2 0.00000 15.16452 3.87421 6.07976
293 2 0.00000 17.61756 6.60044 8.38283
294 2 0.00000 17.02994 8.36160 5.15599
295 2 0.00000 17.60786 4.50133 6.81883
296 1 0.00000 24.87829 9.54964 6.17921
297 1 0.00000 23.63652 12.38910 5.76599
298 2 0.00000 22.06769 16.14486 8.55301
299 2 0.00000 22.09402 12.58421 6.07976
300 2 0.00000 24.54706 15.31044 8.38283
301 2 0.00000 23.95944 17.07160 5.15599
302 2 0.00000 24.53736 13.21133 6.81883
303 1 0.00000 23.62821 16.58036 8.69811
304 1 0.00000 24.86998 13.74090 8.28489
305 2 0.00000 26.43881 9.98514 6.03411
306 2 0.00000 26.41248 13.54579 8.59896
307 2 0.00000 23.95944 10.81956 5.86363
308 2 0.00000 24.54706 9.05840 7.67489
309 2 0.00000 23.96914 12.91867 9.33803
310 1 0.00000 16.69871 7.87036 8.69811
311 1 0.00000 17.94048 5.03090 8.28489
312 2 0.00000 19.50931 1.27514 6.03411
313 2 0.00000 19.48298 4.83579 8.59896
314 2 0.00000 17.02994 2.10956 5.86363
315 2 0.00000 17.61756 0.34840 7.67489
316 2 0.00000 17.03964 4.20867 9.33803
317 1 0.00000 17.94879 16.58036 8.69811
318 1 0.00000 16.70702 13.74090 8.28489
319 2 0.00000 15.13819 9.98514 6.03411
320 2 0.00000 15.16452 13.54579 8.59896
321 2 0.00000 17.61756 10.81956 5.86363
322 2 0.00000 17.02994 9.05840 7.67489
323 2 0.00000 17.60786 12.91867 9.33803
324 1 0.00000 24.87829 7.87036 8.69811
325 1 0.00000 23.63652 5.03090 8.28489
326 2 0.00000 22.06769 1.27514 6.03411
327 2 0.00000 22.09402 4.83579 8.59896
328 2 0.00000 24.54706 2.10956 5.86363
329 2 0.00000 23.95944 0.34840 7.67489
330 2 0.00000 24.53736 4.20867 9.33803
331 1 0.00000 23.62821 0.83964 6.17921
332 1 0.00000 24.86998 3.67910 5.76599
333 2 0.00000 26.43881 7.43486 8.55301
334 2 0.00000 26.41248 3.87421 6.07976
335 2 0.00000 23.95944 6.60044 8.38283
336 2 0.00000 24.54706 8.36160 5.15599
337 2 0.00000 23.96914 4.50133 6.81883
338 1 0.00000 16.69871 9.54964 6.17921
339 1 0.00000 17.94048 12.38910 5.76599
340 2 0.00000 19.50931 16.14486 8.55301
341 2 0.00000 19.48298 12.58421 6.07976
342 2 0.00000 17.02994 15.31044 8.38283
343 2 0.00000 17.61756 17.07160 5.15599
344 2 0.00000 17.03964 13.21133 6.81883
345 1 0.00000 13.85900 4.76785 6.29740
346 1 0.00000 13.85900 6.56386 8.79877
347 2 0.00000 13.85900 5.33400 7.77918
348 2 0.00000 13.85900 6.00990 5.28627
349 1 0.00000 20.78850 13.47785 6.29740
350 1 0.00000 20.78850 15.27386 8.79877
351 2 0.00000 20.78850 14.04400 7.77918
352 2 0.00000 20.78850 14.71990 5.28627
353 1 0.00000 13.85900 12.65215 8.81660
354 1 0.00000 13.85900 10.85614 6.27987
355 2 0.00000 13.85900 12.08600 5.26028
356 2 0.00000 13.85900 11.41010 7.80547
357 1 0.00000 20.78850 3.94215 8.81660
358 1 0.00000 20.78850 2.14614 6.27987
359 2 0.00000 20.78850 3.37600 5.26028
360 2 0.00000 20.78850 2.70010 7.80547
361 1 0.00000 17.94879 0.83964 11.21701
362 1 0.00000 16.70702 3.67910 10.80409
363 2 0.00000 15.13819 7.43486 13.59111
364 2 0.00000 15.16452 3.87421 11.11786
365 2 0.00000 17.61756 6.60044 13.42063
366 2 0.00000 17.02994 8.36160 10.19379
367 2 0.00000 17.60786 4.50133 11.85693
368 1 0.00000 24.87829 9.54964 11.21701
369 1 0.00000 23.63652 12.38910 10.80409
370 2 0.00000 22.06769 16.14486 13.59111
371 2 0.00000 22.09402 12.58421 11.11786
372 2 0.00000 24.54706 15.31044 13.42063
373 2 0.00000 23.95944 17.07160 10.19379
374 2 0.00000 24.53736 13.21133 11.85693
375 1 0.00000 23.62821 16.58036 13.73621
376 1 0.00000 24.86998 13.74090 13.32299
377 2 0.00000 26.43881 9.98514 11.07191
378 2 0.00000 26.41248 13.54579 13.63676
379 2 0.00000 23.95944 10.81956 10.90173
380 2 0.00000 24.54706 9.05840 12.71299
381 2 0.00000 23.96914 12.91867 14.37583
382 1 0.00000 16.69871 7.87036 13.73621
383 1 0.00000 17.94048 5.03090 13.32299
384 2 0.00000 19.50931 1.27514 11.07191
385 2 0.00000 19.48298 4.83579 13.63676
386 2 0.00000 17.02994 2.10956 10.90173
387 2 0.00000 17.61756 0.34840 12.71299
388 2 0.00000 17.03964 4.20867 14.37583
389 1 0.00000 17.94879 16.58036 13.73621
390 1 0.00000 16.70702 13.74090 13.32299
391 2 0.00000 15.13819 9.98514 11.07191
392 2 0.00000 15.16452 13.54579 13.63676
393 2 0.00000 17.61756 10.81956 10.90173
394 2 0.00000 17.02994 9.05840 12.71299
395 2 0.00000 17.60786 12.91867 14.37583
396 1 0.00000 24.87829 7.87036 13.73621
397 1 0.00000 23.63652 5.03090 13.32299
398 2 0.00000 22.06769 1.27514 11.07191
399 2 0.00000 22.09402 4.83579 13.63676
400 2 0.00000 24.54706 2.10956 10.90173
401 2 0.00000 23.95944 0.34840 12.71299
402 2 0.00000 24.53736 4.20867 14.37583
403 1 0.00000 23.62821 0.83964 11.21701
404 1 0.00000 24.86998 3.67910 10.80409
405 2 0.00000 26.43881 7.43486 13.59111
406 2 0.00000 26.41248 3.87421 11.11786
407 2 0.00000 23.95944 6.60044 13.42063
408 2 0.00000 24.54706 8.36160 10.19379
409 2 0.00000 23.96914 4.50133 11.85693
410 1 0.00000 16.69871 9.54964 11.21701
411 1 0.00000 17.94048 12.38910 10.80409
412 2 0.00000 19.50931 16.14486 13.59111
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1642 1 0.00000 13.85900 23.98386 23.91277
1643 2 0.00000 13.85900 22.75400 22.89318
1644 2 0.00000 13.85900 23.42990 20.40027
1645 1 0.00000 20.78850 30.89785 21.41140
1646 1 0.00000 20.78850 32.69386 23.91277
1647 2 0.00000 20.78850 31.46400 22.89318
1648 2 0.00000 20.78850 32.13990 20.40027
1649 1 0.00000 13.85900 30.07215 23.93060
1650 1 0.00000 13.85900 28.27614 21.39387
1651 2 0.00000 13.85900 29.50600 20.37428
1652 2 0.00000 13.85900 28.83010 22.91947
1653 1 0.00000 20.78850 21.36215 23.93060
1654 1 0.00000 20.78850 19.56614 21.39387
1655 2 0.00000 20.78850 20.79600 20.37428
1656 2 0.00000 20.78850 20.12010 22.91947
1657 1 0.00000 17.94879 18.25964 26.33101
1658 1 0.00000 16.70702 21.09910 25.91809
1659 2 0.00000 15.13819 24.85486 28.70511
1660 2 0.00000 15.16452 21.29421 26.23186
1661 2 0.00000 17.61756 24.02044 28.53463
1662 2 0.00000 17.02994 25.78160 25.30779
1663 2 0.00000 17.60786 21.92133 26.97093
1664 1 0.00000 24.87829 26.96964 26.33101
1665 1 0.00000 23.63652 29.80910 25.91809
1666 2 0.00000 22.06769 33.56486 28.70511
1667 2 0.00000 22.09402 30.00421 26.23186
1668 2 0.00000 24.54706 32.73044 28.53463
1669 2 0.00000 23.95944 34.49160 25.30779
1670 2 0.00000 24.53736 30.63133 26.97093
1671 1 0.00000 23.62821 34.00036 28.85021
1672 1 0.00000 24.86998 31.16090 28.43699
1673 2 0.00000 26.43881 27.40514 26.18591
1674 2 0.00000 26.41248 30.96579 28.75076
1675 2 0.00000 23.95944 28.23956 26.01573
1676 2 0.00000 24.54706 26.47840 27.82699
1677 2 0.00000 23.96914 30.33867 29.48983
1678 1 0.00000 16.69871 25.29036 28.85021
1679 1 0.00000 17.94048 22.45090 28.43699
1680 2 0.00000 19.50931 18.69514 26.18591
1681 2 0.00000 19.48298 22.25579 28.75076
1682 2 0.00000 17.02994 19.52956 26.01573
1683 2 0.00000 17.61756 17.76840 27.82699
1684 2 0.00000 17.03964 21.62867 29.48983
1685 1 0.00000 17.94879 34.00036 28.85021
1686 1 0.00000 16.70702 31.16090 28.43699
1687 2 0.00000 15.13819 27.40514 26.18591
1688 2 0.00000 15.16452 30.96579 28.75076
1689 2 0.00000 17.61756 28.23956 26.01573
1690 2 0.00000 17.02994 26.47840 27.82699
1691 2 0.00000 17.60786 30.33867 29.48983
1692 1 0.00000 24.87829 25.29036 28.85021
1693 1 0.00000 23.63652 22.45090 28.43699
1694 2 0.00000 22.06769 18.69514 26.18591
1695 2 0.00000 22.09402 22.25579 28.75076
1696 2 0.00000 24.54706 19.52956 26.01573
1697 2 0.00000 23.95944 17.76840 27.82699
1698 2 0.00000 24.53736 21.62867 29.48983
1699 1 0.00000 23.62821 18.25964 26.33101
1700 1 0.00000 24.86998 21.09910 25.91809
1701 2 0.00000 26.43881 24.85486 28.70511
1702 2 0.00000 26.41248 21.29421 26.23186
1703 2 0.00000 23.95944 24.02044 28.53463
1704 2 0.00000 24.54706 25.78160 25.30779
1705 2 0.00000 23.96914 21.92133 26.97093
1706 1 0.00000 16.69871 26.96964 26.33101
1707 1 0.00000 17.94048 29.80910 25.91809
1708 2 0.00000 19.50931 33.56486 28.70511
1709 2 0.00000 19.48298 30.00421 26.23186
1710 2 0.00000 17.02994 32.73044 28.53463
1711 2 0.00000 17.61756 34.49160 25.30779
1712 2 0.00000 17.03964 30.63133 26.97093
1713 1 0.00000 13.85900 22.18785 26.44950
1714 1 0.00000 13.85900 23.98386 28.95087
1715 2 0.00000 13.85900 22.75400 27.93128
1716 2 0.00000 13.85900 23.42990 25.43837
1717 1 0.00000 20.78850 30.89785 26.44950
1718 1 0.00000 20.78850 32.69386 28.95087
1719 2 0.00000 20.78850 31.46400 27.93128
1720 2 0.00000 20.78850 32.13990 25.43837
1721 1 0.00000 13.85900 30.07215 28.96840
1722 1 0.00000 13.85900 28.27614 26.43197
1723 2 0.00000 13.85900 29.50600 25.41208
1724 2 0.00000 13.85900 28.83010 27.95727
1725 1 0.00000 20.78850 21.36215 28.96840
1726 1 0.00000 20.78850 19.56614 26.43197
1727 2 0.00000 20.78850 20.79600 25.41208
1728 2 0.00000 20.78850 20.12010 27.95727
1729 3 0.00000 13.77668 17.35241 16.05077
1730 4 0.00000 14.87653 17.35241 16.05077
1731 4 0.00000 13.40997 18.34396 16.35365
1732 4 0.00000 13.40997 16.59429 16.75810
1733 4 0.00000 13.40997 17.11863 15.04055

molecule data

probe methane - GCMC

5 atoms
4 bonds
6 angles

Coords

1 0.000000000 0.000000000 0.000001000 # C
2 1.099808000 -0.000004000 -0.000001000 # H
3 -0.366599000 0.991705000 0.302825000 # H
4 -0.366603000 -0.758103000 0.707432000 # H
5 -0.366605000 -0.233598000 -1.010251000 # H

Types

1 3
2 4
3 4
4 4
5 4

Charges

1 0.14368
2 -0.03592
3 -0.03592
4 -0.03592
5 -0.03592

Bonds

1 1 1 2
2 1 1 3
3 1 1 4
4 1 1 5

Angles

1 1 2 1 3
2 1 2 1 4
3 1 2 1 5
4 1 3 1 4
5 1 3 1 5
6 1 4 1 5

[sjplimp]

What error?

Steve