Coverage for /builds/kinetik161/ase/ase/data/s22.py: 33.33%
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« prev ^ index » next coverage.py v7.2.7, created at 2023-12-10 11:04 +0000
1# flake8: noqa
2"""
3The following contains the S22 and s26 databases of weakly interacting dimers and complexes
5S22 geometry data are from
6P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993.
7See http://www.begdb.com/index.php?action=106a6c241b8797f52e1e77317b96a201 for the original files.
8All geometries are optimized at either the CCSD(T) or MP2 level except for the methyl amide dimers
9where only the hydrogen position is optimized at the DFT level (the precise optimization is written as a comment).
11The S22 interaction energies are all calculated using both CCSD(T)/CBS counter poised corrected (CP) and MP2 /CBS CP.
12The original S22 interaction energies are listed in the above references.
13The S22 energies used here are from
14Takatani, T. et al., J. Chem. Phys., 132, 144104 (2010)
15where a large and more complete basis set has been used for all database members.
17The original S22 set has been expanded with an extra 4 single hydrogen bonded complexes.
18The expanded set is called S26. Data for the 4 extra dimers are from
19Riley, K.E., Hobza, P., J. Chem. Phys. A, 111(33), 8257-8263 (2007).
20Geometry optimizations: MP2/cc-pVTZ CP or DFT TPSS/TZVP noCP
21Interaction energies: CCSD(T)/CBS CP or MP2/cc-pVDZ CP
23The original s22 has also been expanded with 4 non-equilibrium structures for each system.
24This defines the s22x5 database containing one shortened and three elongated structures:
250.9, 1.0, 1.2, 1.5 and 2.0 times the original intermolecular distance.
26CCSD(T)/CBS interaction energies are consistent with the original s22 work.
27Reference: L. Grafova, M. Pitonak, P. Hobza, J. Chem. Theo. Comput., 2010, ASAP article.
28"""
30from ase.atoms import Atoms
32s22 = ['Ammonia_dimer', 'Water_dimer', 'Formic_acid_dimer', 'Formamide_dimer',
33 'Uracil_dimer_h-bonded', '2-pyridoxine_2-aminopyridine_complex',
34 'Adenine-thymine_Watson-Crick_complex', 'Methane_dimer', 'Ethene_dimer',
35 'Benzene-methane_complex', 'Benzene_dimer_parallel_displaced', 'Pyrazine_dimer',
36 'Uracil_dimer_stack', 'Indole-benzene_complex_stack',
37 'Adenine-thymine_complex_stack', 'Ethene-ethyne_complex', 'Benzene-water_complex',
38 'Benzene-ammonia_complex', 'Benzene-HCN_complex', 'Benzene_dimer_T-shaped',
39 'Indole-benzene_T-shape_complex', 'Phenol_dimer']
41s26 = s22 + ['Methanol_dimer', 'Methanol-formaldehyde_complex',
42 'Methyl_amide_dimer_alpha', 'Methyl_amide_dimer_beta']
44s22x5 = ['Ammonia_dimer_0.9', 'Ammonia_dimer_1.0', 'Ammonia_dimer_1.2', 'Ammonia_dimer_1.5', 'Ammonia_dimer_2.0',
45 'Water_dimer_0.9', 'Water_dimer_1.0', 'Water_dimer_1.2', 'Water_dimer_1.5', 'Water_dimer_2.0',
46 'Formic_acid_dimer_0.9', 'Formic_acid_dimer_1.0', 'Formic_acid_dimer_1.2', 'Formic_acid_dimer_1.5', 'Formic_acid_dimer_2.0',
47 'Formamide_dimer_0.9', 'Formamide_dimer_1.0', 'Formamide_dimer_1.2', 'Formamide_dimer_1.5', 'Formamide_dimer_2.0',
48 'Uracil_dimer_h-bonded_0.9', 'Uracil_dimer_h-bonded_1.0', 'Uracil_dimer_h-bonded_1.2', 'Uracil_dimer_h-bonded_1.5', 'Uracil_dimer_h-bonded_2.0',
49 '2-pyridoxine_2-aminopyridine_complex_0.9', '2-pyridoxine_2-aminopyridine_complex_1.0',
50 '2-pyridoxine_2-aminopyridine_complex_1.2', '2-pyridoxine_2-aminopyridine_complex_1.5', '2-pyridoxine_2-aminopyridine_complex_2.0',
51 'Adenine-thymine_Watson-Crick_complex_0.9', 'Adenine-thymine_Watson-Crick_complex_1.0',
52 'Adenine-thymine_Watson-Crick_complex_1.2', 'Adenine-thymine_Watson-Crick_complex_1.5', 'Adenine-thymine_Watson-Crick_complex_2.0',
53 'Methane_dimer_0.9', 'Methane_dimer_1.0', 'Methane_dimer_1.2', 'Methane_dimer_1.5', 'Methane_dimer_2.0',
54 'Ethene_dimer_0.9', 'Ethene_dimer_1.0', 'Ethene_dimer_1.2', 'Ethene_dimer_1.5', 'Ethene_dimer_2.0',
55 'Benzene-methane_complex_0.9', 'Benzene-methane_complex_1.0', 'Benzene-methane_complex_1.2', 'Benzene-methane_complex_1.5', 'Benzene-methane_complex_2.0',
56 'Benzene_dimer_parallel_displaced_0.9', 'Benzene_dimer_parallel_displaced_1.0',
57 'Benzene_dimer_parallel_displaced_1.2', 'Benzene_dimer_parallel_displaced_1.5', 'Benzene_dimer_parallel_displaced_2.0',
58 'Pyrazine_dimer_0.9', 'Pyrazine_dimer_1.0', 'Pyrazine_dimer_1.2', 'Pyrazine_dimer_1.5', 'Pyrazine_dimer_2.0',
59 'Uracil_dimer_stack_0.9', 'Uracil_dimer_stack_1.0', 'Uracil_dimer_stack_1.2', 'Uracil_dimer_stack_1.5', 'Uracil_dimer_stack_2.0',
60 'Indole-benzene_complex_stack_0.9', 'Indole-benzene_complex_stack_1.0',
61 'Indole-benzene_complex_stack_1.2', 'Indole-benzene_complex_stack_1.5', 'Indole-benzene_complex_stack_2.0',
62 'Adenine-thymine_complex_stack_0.9', 'Adenine-thymine_complex_stack_1.0',
63 'Adenine-thymine_complex_stack_1.2', 'Adenine-thymine_complex_stack_1.5', 'Adenine-thymine_complex_stack_2.0',
64 'Ethene-ethyne_complex_0.9', 'Ethene-ethyne_complex_1.0', 'Ethene-ethyne_complex_1.2', 'Ethene-ethyne_complex_1.5', 'Ethene-ethyne_complex_2.0',
65 'Benzene-water_complex_0.9', 'Benzene-water_complex_1.0', 'Benzene-water_complex_1.2', 'Benzene-water_complex_1.5', 'Benzene-water_complex_2.0',
66 'Benzene-ammonia_complex_0.9', 'Benzene-ammonia_complex_1.0', 'Benzene-ammonia_complex_1.2', 'Benzene-ammonia_complex_1.5', 'Benzene-ammonia_complex_2.0',
67 'Benzene-HCN_complex_0.9', 'Benzene-HCN_complex_1.0', 'Benzene-HCN_complex_1.2', 'Benzene-HCN_complex_1.5', 'Benzene-HCN_complex_2.0',
68 'Benzene_dimer_T-shaped_0.9', 'Benzene_dimer_T-shaped_1.0', 'Benzene_dimer_T-shaped_1.2', 'Benzene_dimer_T-shaped_1.5', 'Benzene_dimer_T-shaped_2.0',
69 'Indole-benzene_T-shape_complex_0.9', 'Indole-benzene_T-shape_complex_1.0',
70 'Indole-benzene_T-shape_complex_1.2', 'Indole-benzene_T-shape_complex_1.5', 'Indole-benzene_T-shape_complex_2.0',
71 'Phenol_dimer_0.9', 'Phenol_dimer_1.0', 'Phenol_dimer_1.2', 'Phenol_dimer_1.5', 'Phenol_dimer_2.0']
73data = {
74 # --- s22 and s22x5 ---#
75 '2-pyridoxine_2-aminopyridine_complex': {
76 'description': "Complex, S22, S26, 2 h-bond, double h-bond, nucleic base model",
77 'name': "2-pyridoxine_2-aminopyridine_complex",
78 's26_number': "06",
79 'interaction energy CC': -0.7372,
80 'interaction energies s22x5': [-0.6561, -0.7242, -0.6041, -0.3547, -0.1414],
81 'offset': 0.0130,
82 'symbols': 'ONCCCCCHHHHHNCCCCCHHHHNHH',
83 'magmoms': None,
84 'dimer atoms': [12, 13],
85 # Optimisation level: MP2/cc-pVTZ
86 'positions': [[-1.3976213, -1.8858368, -0.3673061],
87 [-1.4642550, 0.3641828, 0.0192301],
88 [-4.1857398, 0.3696669, 0.0360960],
89 [-3.4832598, 1.5783111, 0.2500752],
90 [-2.1179502, 1.5307048, 0.2338383],
91 [-2.0773833, -0.8637492, -0.1899414],
92 [-3.5156032, -0.8051950, -0.1757585],
93 [-5.2678045, 0.3707428, 0.0411419],
94 [-3.9920334, 2.5127560, 0.4214414],
95 [-1.4929196, 2.3984096, 0.3885018],
96 [-4.0401226, -1.7348452, -0.3379269],
97 [-0.4265266, 0.3612127, 0.0073538],
98 [1.4327616, 0.3639703, -0.0159508],
99 [2.1154200, -0.7803450, 0.1681099],
100 [3.5237586, -0.8016096, 0.1545027],
101 [4.2185897, 0.3735783, -0.0525929],
102 [3.5099708, 1.5615014, -0.2449763],
103 [2.1280138, 1.4953324, -0.2175374],
104 [4.0459206, -1.7361356, 0.3076883],
105 [5.2999426, 0.3666009, -0.0663349],
106 [4.0110923, 2.5024313, -0.4130052],
107 [1.5339878, 2.3893837, -0.3670565],
108 [1.3883123, -1.9083038, 0.4198149],
109 [1.8694714, -2.7812773, 0.2940385],
110 [0.4089067, -1.9079942, 0.1300860]],
111 'positions 0.9': [[-0.969652624, -2.245611164, -0.386822525],
112 [-1.037789793, 0.004508753, -0.001131127],
113 [-3.759261297, 0.014028068, -0.018375760],
114 [-3.057727058, 1.221631156, 0.204402100],
115 [-1.692392879, 1.172000703, 0.205277859],
116 [-1.650068007, -1.222514751, -0.217981663],
117 [-3.088264390, -1.161828225, -0.221825966],
118 [-4.841300764, 0.016708498, -0.026892047],
119 [-3.567221821, 2.156831083, 0.369386687],
120 [-1.068064568, 2.038779450, 0.367771502],
121 [-3.612088503, -2.090701001, -0.390563867],
122 [0.000000000, 0.000000000, 0.000000000],
123 [1.673493386, 0.000000000, 0.000000000],
124 [2.352093429, -1.145324213, 0.192591910],
125 [3.760459273, -1.168677470, 0.196637005],
126 [4.459573002, 0.005477083, -0.001723239],
127 [3.755182987, 1.194447664, -0.202961469],
128 [2.372894041, 1.130328028, -0.192845808],
129 [4.279274134, -2.103975233, 0.356345736],
130 [5.541001766, -0.003103367, -0.001911235],
131 [4.259765167, 2.134632052, -0.364687797],
132 [1.782114958, 2.025258423, -0.349790900],
133 [1.620216197, -2.272201547, 0.435153550],
134 [2.101618920, -3.145888174, 0.315408858],
135 [0.644520940, -2.270442069, 0.133172072]],
136 'positions 1.0': [[-0.969652624000000, -2.245611164000000, -0.386822525000000],
137 [-1.037789793000000, 0.004508753000000, -0.001131127000000],
138 [-3.759261297000000, 0.014028068000000, -0.018375760000000],
139 [-3.057727058000000, 1.221631156000000, 0.204402100000000],
140 [-1.692392879000000, 1.172000703000000, 0.205277859000000],
141 [-1.650068007000000, -1.222514751000000, -0.217981663000000],
142 [-3.088264390000000, -1.161828225000000, -0.221825966000000],
143 [-4.841300764000000, 0.016708498000000, -0.026892047000000],
144 [-3.567221821000000, 2.156831083000000, 0.369386687000000],
145 [-1.068064568000000, 2.038779450000000, 0.367771502000000],
146 [-3.612088503000000, -2.090701001000000, -0.390563867000000],
147 [0.000000000000000, 0.000000000000000, 0.000000000000000],
148 [1.859437095454546, 0.000000000000000, 0.000000000000000],
149 [2.538037138454545, -1.145324213000000, 0.192591910000000],
150 [3.946402982454545, -1.168677470000000, 0.196637005000000],
151 [4.645516711454546, 0.005477083000000, -0.001723239000000],
152 [3.941126696454545, 1.194447664000000, -0.202961469000000],
153 [2.558837750454545, 1.130328028000000, -0.192845808000000],
154 [4.465217843454545, -2.103975233000000, 0.356345736000000],
155 [5.726945475454546, -0.003103367000000, -0.001911235000000],
156 [4.445708876454546, 2.134632052000000, -0.364687797000000],
157 [1.968058667454545, 2.025258423000000, -0.349790900000000],
158 [1.806159906454545, -2.272201547000000, 0.435153550000000],
159 [2.287562629454545, -3.145888174000000, 0.315408858000000],
160 [0.830464649454546, -2.270442069000000, 0.133172072000000]],
161 'positions 1.2': [[-0.969652624, -2.245611164, -0.386822525],
162 [-1.037789793, 0.004508753, -0.001131127],
163 [-3.759261297, 0.014028068, -0.018375760],
164 [-3.057727058, 1.221631156, 0.204402100],
165 [-1.692392879, 1.172000703, 0.205277859],
166 [-1.650068007, -1.222514751, -0.217981663],
167 [-3.088264390, -1.161828225, -0.221825966],
168 [-4.841300764, 0.016708498, -0.026892047],
169 [-3.567221821, 2.156831083, 0.369386687],
170 [-1.068064568, 2.038779450, 0.367771502],
171 [-3.612088503, -2.090701001, -0.390563867],
172 [0.000000000, 0.000000000, 0.000000000],
173 [2.231324514, 0.000000000, 0.000000000],
174 [2.909924557, -1.145324213, 0.192591910],
175 [4.318290401, -1.168677470, 0.196637005],
176 [5.017404130, 0.005477083, -0.001723239],
177 [4.313014115, 1.194447664, -0.202961469],
178 [2.930725169, 1.130328028, -0.192845808],
179 [4.837105262, -2.103975233, 0.356345736],
180 [6.098832894, -0.003103367, -0.001911235],
181 [4.817596295, 2.134632052, -0.364687797],
182 [2.339946086, 2.025258423, -0.349790900],
183 [2.178047325, -2.272201547, 0.435153550],
184 [2.659450048, -3.145888174, 0.315408858],
185 [1.202352068, -2.270442069, 0.133172072]],
186 'positions 1.5': [[-0.969652624, -2.245611164, -0.386822525],
187 [-1.037789793, 0.004508753, -0.001131127],
188 [-3.759261297, 0.014028068, -0.018375760],
189 [-3.057727058, 1.221631156, 0.204402100],
190 [-1.692392879, 1.172000703, 0.205277859],
191 [-1.650068007, -1.222514751, -0.217981663],
192 [-3.088264390, -1.161828225, -0.221825966],
193 [-4.841300764, 0.016708498, -0.026892047],
194 [-3.567221821, 2.156831083, 0.369386687],
195 [-1.068064568, 2.038779450, 0.367771502],
196 [-3.612088503, -2.090701001, -0.390563867],
197 [0.000000000, 0.000000000, 0.000000000],
198 [2.789155642, 0.000000000, 0.000000000],
199 [3.467755685, -1.145324213, 0.192591910],
200 [4.876121529, -1.168677470, 0.196637005],
201 [5.575235258, 0.005477083, -0.001723239],
202 [4.870845243, 1.194447664, -0.202961469],
203 [3.488556297, 1.130328028, -0.192845808],
204 [5.394936390, -2.103975233, 0.356345736],
205 [6.656664022, -0.003103367, -0.001911235],
206 [5.375427423, 2.134632052, -0.364687797],
207 [2.897777214, 2.025258423, -0.349790900],
208 [2.735878453, -2.272201547, 0.435153550],
209 [3.217281176, -3.145888174, 0.315408858],
210 [1.760183196, -2.270442069, 0.133172072]],
211 'positions 2.0': [[-0.969652624, -2.245611164, -0.386822525],
212 [-1.037789793, 0.004508753, -0.001131127],
213 [-3.759261297, 0.014028068, -0.018375760],
214 [-3.057727058, 1.221631156, 0.204402100],
215 [-1.692392879, 1.172000703, 0.205277859],
216 [-1.650068007, -1.222514751, -0.217981663],
217 [-3.088264390, -1.161828225, -0.221825966],
218 [-4.841300764, 0.016708498, -0.026892047],
219 [-3.567221821, 2.156831083, 0.369386687],
220 [-1.068064568, 2.038779450, 0.367771502],
221 [-3.612088503, -2.090701001, -0.390563867],
222 [0.000000000, 0.000000000, 0.000000000],
223 [3.718874190, 0.000000000, 0.000000000],
224 [4.397474233, -1.145324213, 0.192591910],
225 [5.805840077, -1.168677470, 0.196637005],
226 [6.504953806, 0.005477083, -0.001723239],
227 [5.800563791, 1.194447664, -0.202961469],
228 [4.418274845, 1.130328028, -0.192845808],
229 [6.324654938, -2.103975233, 0.356345736],
230 [7.586382570, -0.003103367, -0.001911235],
231 [6.305145971, 2.134632052, -0.364687797],
232 [3.827495762, 2.025258423, -0.349790900],
233 [3.665597001, -2.272201547, 0.435153550],
234 [4.146999724, -3.145888174, 0.315408858],
235 [2.689901744, -2.270442069, 0.133172072]]},
237 'Adenine-thymine_complex_stack': {
238 'description': "Complex, S22, S26, stack, dispersion bonded, nucleic base",
239 'name': "Adenine-thymine_complex_stack",
240 's26_number': "15",
241 'interaction energy CC': -0.5056,
242 'interaction energies s22x5': [-0.3465, -0.5299, -0.3569, -0.1409, -0.0399],
243 'offset': -0.0243,
244 'symbols': 'NCHNCCNHHNCHNCHNCHCCHHHCONHCOH',
245 'magmoms': None,
246 'dimer atoms': [15, 15],
247 # Optimisation level: MP2/cc-pVTZ
248 'positions': [[0.2793014, 2.4068393, -0.6057517],
249 [-1.0848570, 2.4457461, -0.5511608],
250 [-1.6594403, 3.0230294, -1.2560905],
251 [-1.5977117, 1.7179877, 0.4287543],
252 [-0.4897255, 1.1714358, 1.0301910],
253 [-0.3461366, 0.2914710, 2.1172343],
254 [-1.4187090, -0.1677767, 2.8101441],
255 [-1.2388750, -0.9594802, 3.4047578],
256 [-2.2918734, -0.1788223, 2.3073619],
257 [0.8857630, -0.0700763, 2.4919494],
258 [1.9352348, 0.4072878, 1.7968022],
259 [2.9060330, 0.0788414, 2.1458181],
260 [1.9409775, 1.2242019, 0.7402202],
261 [0.6952186, 1.5779858, 0.4063984],
262 [0.8610073, 2.8298045, -1.3104502],
263 [1.2754606, -0.6478993, -1.9779104],
264 [1.4130533, -1.5536850, -0.9550667],
265 [2.4258769, -1.8670780, -0.7468778],
266 [0.3575976, -2.0239499, -0.2530575],
267 [0.4821292, -3.0179494, 0.8521221],
268 [0.1757705, -2.5756065, 1.7986281],
269 [-0.1601691, -3.8770412, 0.6639498],
270 [1.5112443, -3.3572767, 0.9513659],
271 [-0.9684711, -1.5298112, -0.5939792],
272 [-2.0029280, -1.8396957, -0.0199453],
273 [-0.9956916, -0.6383870, -1.6720420],
274 [-1.9014057, -0.2501720, -1.8985760],
275 [0.0684702, -0.1191762, -2.3763759],
276 [-0.0397875, 0.7227006, -3.2531083],
277 [2.0853289, -0.2760176, -2.4454577]],
278 'positions 0.9': [[0.067390759, 1.213806097, -1.171192513],
279 [-0.034440687, 0.160916029, -2.035179690],
280 [-0.037909102, 0.307694674, -3.102311444],
281 [-0.122286497, -1.014214485, -1.431659388],
282 [-0.061278153, -0.690156063, -0.097738525],
283 [-0.083866474, -1.480006435, 1.065121981],
284 [-0.207551291, -2.830167865, 1.008466281],
285 [0.020236002, -3.318294510, 1.858492777],
286 [0.100823981, -3.261839820, 0.151791829],
287 [-0.015107287, -0.872886238, 2.254820437],
288 [0.095534438, 0.468473589, 2.286592142],
289 [0.148443656, 0.902433537, 3.277055537],
290 [0.150791629, 1.330817541, 1.268232413],
291 [0.061278153, 0.690156063, 0.097738525],
292 [0.213123816, 2.178532043, -1.420082564],
293 [2.995457244, 1.318912569, 0.115169333],
294 [3.033773997, 0.544134785, 1.248235461],
295 [3.166936649, 1.084216460, 2.174491246],
296 [2.913123372, -0.802036026, 1.213306349],
297 [2.965573998, -1.664227788, 2.429380731],
298 [2.009790775, -2.161867438, 2.585037720],
299 [3.726416066, -2.435033978, 2.315487569],
300 [3.189128467, -1.070628980, 3.313538183],
301 [2.718644614, -1.440326451, -0.080379664],
302 [2.558245305, -2.640081851, -0.255033817],
303 [2.729839539, -0.560837886, -1.168484485],
304 [2.554150647, -0.977998743, -2.072617562],
305 [2.814781928, 0.814169728, -1.152798148],
306 [2.732113465, 1.513854058, -2.149163262],
307 [3.033823338, 2.322516737, 0.179118562]],
308 'positions 1.0': [[0.067390759000000, 1.213806097000000, -1.171192513000000],
309 [-0.034440687000000, 0.160916029000000, -2.035179690000000],
310 [-0.037909102000000, 0.307694674000000, -3.102311444000000],
311 [-0.122286497000000, -1.014214485000000, -1.431659388000000],
312 [-0.061278153000000, -0.690156063000000, -0.097738525000000],
313 [-0.083866474000000, -1.480006435000000, 1.065121981000000],
314 [-0.207551291000000, -2.830167865000000, 1.008466281000000],
315 [0.020236002000000, -3.318294510000000, 1.858492777000000],
316 [0.100823981000000, -3.261839820000000, 0.151791829000000],
317 [-0.015107287000000, -0.872886238000000, 2.254820437000000],
318 [0.095534438000000, 0.468473589000000, 2.286592142000000],
319 [0.148443656000000, 0.902433537000000, 3.277055537000000],
320 [0.150791629000000, 1.330817541000000, 1.268232413000000],
321 [0.061278153000000, 0.690156063000000, 0.097738525000000],
322 [0.213123816000000, 2.178532043000000, -1.420082564000000],
323 [3.314050951181818, 1.318912569000000, 0.115169333000000],
324 [3.352367704181818, 0.544134785000000, 1.248235461000000],
325 [3.485530356181818, 1.084216460000000, 2.174491246000000],
326 [3.231717079181818, -0.802036026000000, 1.213306349000000],
327 [3.284167705181818, -1.664227788000000, 2.429380731000000],
328 [2.328384482181818, -2.161867438000000, 2.585037720000000],
329 [4.045009773181818, -2.435033978000000, 2.315487569000000],
330 [3.507722174181819, -1.070628980000000, 3.313538183000000],
331 [3.037238321181818, -1.440326451000000, -0.080379664000000],
332 [2.876839012181818, -2.640081851000000, -0.255033817000000],
333 [3.048433246181818, -0.560837886000000, -1.168484485000000],
334 [2.872744354181818, -0.977998743000000, -2.072617562000000],
335 [3.133375635181818, 0.814169728000000, -1.152798148000000],
336 [3.050707172181818, 1.513854058000000, -2.149163262000000],
337 [3.352417045181818, 2.322516737000000, 0.179118562000000]],
338 'positions 1.2': [[0.067390759, 1.213806097, -1.171192513],
339 [-0.034440687, 0.160916029, -2.035179690],
340 [-0.037909102, 0.307694674, -3.102311444],
341 [-0.122286497, -1.014214485, -1.431659388],
342 [-0.061278153, -0.690156063, -0.097738525],
343 [-0.083866474, -1.480006435, 1.065121981],
344 [-0.207551291, -2.830167865, 1.008466281],
345 [0.020236002, -3.318294510, 1.858492777],
346 [0.100823981, -3.261839820, 0.151791829],
347 [-0.015107287, -0.872886238, 2.254820437],
348 [0.095534438, 0.468473589, 2.286592142],
349 [0.148443656, 0.902433537, 3.277055537],
350 [0.150791629, 1.330817541, 1.268232413],
351 [0.061278153, 0.690156063, 0.097738525],
352 [0.213123816, 2.178532043, -1.420082564],
353 [3.951238365, 1.318912569, 0.115169333],
354 [3.989555118, 0.544134785, 1.248235461],
355 [4.122717770, 1.084216460, 2.174491246],
356 [3.868904493, -0.802036026, 1.213306349],
357 [3.921355119, -1.664227788, 2.429380731],
358 [2.965571896, -2.161867438, 2.585037720],
359 [4.682197187, -2.435033978, 2.315487569],
360 [4.144909588, -1.070628980, 3.313538183],
361 [3.674425735, -1.440326451, -0.080379664],
362 [3.514026426, -2.640081851, -0.255033817],
363 [3.685620660, -0.560837886, -1.168484485],
364 [3.509931768, -0.977998743, -2.072617562],
365 [3.770563049, 0.814169728, -1.152798148],
366 [3.687894586, 1.513854058, -2.149163262],
367 [3.989604459, 2.322516737, 0.179118562]],
368 'positions 1.5': [[0.067390759, 1.213806097, -1.171192513],
369 [-0.034440687, 0.160916029, -2.035179690],
370 [-0.037909102, 0.307694674, -3.102311444],
371 [-0.122286497, -1.014214485, -1.431659388],
372 [-0.061278153, -0.690156063, -0.097738525],
373 [-0.083866474, -1.480006435, 1.065121981],
374 [-0.207551291, -2.830167865, 1.008466281],
375 [0.020236002, -3.318294510, 1.858492777],
376 [0.100823981, -3.261839820, 0.151791829],
377 [-0.015107287, -0.872886238, 2.254820437],
378 [0.095534438, 0.468473589, 2.286592142],
379 [0.148443656, 0.902433537, 3.277055537],
380 [0.150791629, 1.330817541, 1.268232413],
381 [0.061278153, 0.690156063, 0.097738525],
382 [0.213123816, 2.178532043, -1.420082564],
383 [4.907019487, 1.318912569, 0.115169333],
384 [4.945336240, 0.544134785, 1.248235461],
385 [5.078498892, 1.084216460, 2.174491246],
386 [4.824685615, -0.802036026, 1.213306349],
387 [4.877136241, -1.664227788, 2.429380731],
388 [3.921353018, -2.161867438, 2.585037720],
389 [5.637978309, -2.435033978, 2.315487569],
390 [5.100690710, -1.070628980, 3.313538183],
391 [4.630206857, -1.440326451, -0.080379664],
392 [4.469807548, -2.640081851, -0.255033817],
393 [4.641401782, -0.560837886, -1.168484485],
394 [4.465712890, -0.977998743, -2.072617562],
395 [4.726344171, 0.814169728, -1.152798148],
396 [4.643675708, 1.513854058, -2.149163262],
397 [4.945385581, 2.322516737, 0.179118562]],
398 'positions 2.0': [[0.067390759, 1.213806097, -1.171192513],
399 [-0.034440687, 0.160916029, -2.035179690],
400 [-0.037909102, 0.307694674, -3.102311444],
401 [-0.122286497, -1.014214485, -1.431659388],
402 [-0.061278153, -0.690156063, -0.097738525],
403 [-0.083866474, -1.480006435, 1.065121981],
404 [-0.207551291, -2.830167865, 1.008466281],
405 [0.020236002, -3.318294510, 1.858492777],
406 [0.100823981, -3.261839820, 0.151791829],
407 [-0.015107287, -0.872886238, 2.254820437],
408 [0.095534438, 0.468473589, 2.286592142],
409 [0.148443656, 0.902433537, 3.277055537],
410 [0.150791629, 1.330817541, 1.268232413],
411 [0.061278153, 0.690156063, 0.097738525],
412 [0.213123816, 2.178532043, -1.420082564],
413 [6.499988023, 1.318912569, 0.115169333],
414 [6.538304776, 0.544134785, 1.248235461],
415 [6.671467428, 1.084216460, 2.174491246],
416 [6.417654151, -0.802036026, 1.213306349],
417 [6.470104777, -1.664227788, 2.429380731],
418 [5.514321554, -2.161867438, 2.585037720],
419 [7.230946845, -2.435033978, 2.315487569],
420 [6.693659246, -1.070628980, 3.313538183],
421 [6.223175393, -1.440326451, -0.080379664],
422 [6.062776084, -2.640081851, -0.255033817],
423 [6.234370318, -0.560837886, -1.168484485],
424 [6.058681426, -0.977998743, -2.072617562],
425 [6.319312707, 0.814169728, -1.152798148],
426 [6.236644244, 1.513854058, -2.149163262],
427 [6.538354117, 2.322516737, 0.179118562]]},
429 'Adenine-thymine_Watson-Crick_complex': {
430 'description': "Complex, S22, S26, 2 h-bonds, double h-bond, nucleic base",
431 'name': "Adenine-thymine_Watson-Crick_complex",
432 's26_number': "07",
433 'interaction energy CC': -0.7259,
434 'interaction energies s22x5': [-0.6513, -0.7099, -0.5767, -0.3222, -0.1123],
435 'offset': 0.0160,
436 'symbols': 'NCCCNCNCNNHHHHHNCCCNCCOOHHHHHH',
437 'magmoms': None,
438 'dimer atoms': [15, 15],
439 # Optimisation level: MP2/cc-pVTZ
440 'positions': [[0.9350155, -0.0279801, -0.3788916],
441 [1.6739638, -0.0357766, 0.7424316],
442 [3.0747955, -0.0094480, 0.5994562],
443 [3.5646109, 0.0195446, -0.7059872],
444 [2.8531510, 0.0258031, -1.8409596],
445 [1.5490760, 0.0012569, -1.5808009],
446 [4.0885824, -0.0054429, 1.5289786],
447 [5.1829921, 0.0253971, 0.7872176],
448 [4.9294871, 0.0412404, -0.5567274],
449 [1.0716177, -0.0765366, 1.9391390],
450 [0.8794435, 0.0050260, -2.4315709],
451 [6.1882591, 0.0375542, 1.1738824],
452 [5.6035368, 0.0648755, -1.3036811],
453 [0.0586915, -0.0423765, 2.0039181],
454 [1.6443796, -0.0347395, 2.7619159],
455 [-3.9211729, -0.0009646, -1.5163659],
456 [-4.6136833, 0.0169051, -0.3336520],
457 [-3.9917387, 0.0219348, 0.8663338],
458 [-2.5361367, 0.0074651, 0.8766724],
459 [-1.9256484, -0.0110593, -0.3638948],
460 [-2.5395897, -0.0149474, -1.5962357],
461 [-4.7106131, 0.0413373, 2.1738637],
462 [-1.8674730, 0.0112093, 1.9120833],
463 [-1.9416783, -0.0291878, -2.6573783],
464 [-4.4017172, -0.0036078, -2.4004924],
465 [-0.8838255, -0.0216168, -0.3784269],
466 [-5.6909220, 0.0269347, -0.4227183],
467 [-4.4439282, -0.8302573, 2.7695655],
468 [-4.4267056, 0.9186178, 2.7530256],
469 [-5.7883971, 0.0505530, 2.0247280]],
470 'positions 0.9': [[0.000000000, 0.000000000, 0.000000000],
471 [-0.738685058, -0.157889771, 1.110355410],
472 [-2.139452884, -0.168053559, 0.964712563],
473 [-2.629497187, -0.008665792, -0.331201352],
474 [-1.918309833, 0.152634753, -1.454844039],
475 [-0.614262216, 0.143659867, -1.193547121],
476 [-3.152980999, -0.310697201, 1.883518666],
477 [-4.247466012, -0.237200328, 1.144874976],
478 [-3.994250734, -0.056604504, -0.187030096],
479 [-0.136179412, -0.289433845, 2.300428025],
480 [0.055161346, 0.265959015, -2.035655088],
481 [-5.252585445, -0.308958331, 1.525406574],
482 [-4.668404863, 0.026245320, -0.929656824],
483 [0.876876426, -0.329105732, 2.359811410],
484 [-0.708581316, -0.452407073, 3.108240602],
485 [4.674076612, 0.155627547, -1.128075158],
486 [5.366947235, -0.031573530, 0.039652507],
487 [4.745331442, -0.213180550, 1.225999310],
488 [3.289690418, -0.205459536, 1.237959001],
489 [2.678823212, -0.008913767, 0.013109028],
490 [3.292432779, 0.176239188, -1.205417098],
491 [5.464603172, -0.419950938, 2.517000917],
492 [2.621308338, -0.362031655, 2.261654302],
493 [2.694203350, 0.342506569, -2.253367774],
494 [5.154382378, 0.288458351, -2.002300903],
495 [1.636966971, 0.000000000, 0.000000000],
496 [6.444191927, -0.024779868, -0.049650000],
497 [5.195022957, 0.354841198, 3.233018736],
498 [5.183915029, -1.373098243, 2.962397530],
499 [6.542374655, -0.403617008, 2.368385087]],
500 'positions 1.0': [[0.000000000000000, 0.000000000000000, 0.000000000000000],
501 [-0.738685058000000, -0.157889771000000, 1.110355410000000],
502 [-2.139452884000000, -0.168053559000000, 0.964712563000000],
503 [-2.629497187000000, -0.008665792000000, -0.331201352000000],
504 [-1.918309833000000, 0.152634753000000, -1.454844039000000],
505 [-0.614262216000000, 0.143659867000000, -1.193547121000000],
506 [-3.152980999000000, -0.310697201000000, 1.883518666000000],
507 [-4.247466012000000, -0.237200328000000, 1.144874976000000],
508 [-3.994250734000000, -0.056604504000000, -0.187030096000000],
509 [-0.136179412000000, -0.289433845000000, 2.300428025000000],
510 [0.055161346000000, 0.265959015000000, -2.035655088000000],
511 [-5.252585445000000, -0.308958331000000, 1.525406574000000],
512 [-4.668404863000000, 0.026245320000000, -0.929656824000000],
513 [0.876876426000000, -0.329105732000000, 2.359811410000000],
514 [-0.708581316000000, -0.452407073000000, 3.108240602000000],
515 [4.855961831000000, 0.155627547000000, -1.128075158000000],
516 [5.548832453999999, -0.031573530000000, 0.039652507000000],
517 [4.927216661000000, -0.213180550000000, 1.225999310000000],
518 [3.471575637000000, -0.205459536000000, 1.237959001000000],
519 [2.860708431000000, -0.008913767000000, 0.013109028000000],
520 [3.474317998000000, 0.176239188000000, -1.205417098000000],
521 [5.646488391000000, -0.419950938000000, 2.517000917000000],
522 [2.803193557000000, -0.362031655000000, 2.261654302000000],
523 [2.876088569000000, 0.342506569000000, -2.253367774000000],
524 [5.336267597000000, 0.288458351000000, -2.002300903000000],
525 [1.818852190000000, 0.000000000000000, 0.000000000000000],
526 [6.626077146000000, -0.024779868000000, -0.049650000000000],
527 [5.376908176000000, 0.354841198000000, 3.233018736000000],
528 [5.365800247999999, -1.373098243000000, 2.962397530000000],
529 [6.724259873999999, -0.403617008000000, 2.368385087000000]],
530 'positions 1.2': [[0.000000000, 0.000000000, 0.000000000],
531 [-0.738685058, -0.157889771, 1.110355410],
532 [-2.139452884, -0.168053559, 0.964712563],
533 [-2.629497187, -0.008665792, -0.331201352],
534 [-1.918309833, 0.152634753, -1.454844039],
535 [-0.614262216, 0.143659867, -1.193547121],
536 [-3.152980999, -0.310697201, 1.883518666],
537 [-4.247466012, -0.237200328, 1.144874976],
538 [-3.994250734, -0.056604504, -0.187030096],
539 [-0.136179412, -0.289433845, 2.300428025],
540 [0.055161346, 0.265959015, -2.035655088],
541 [-5.252585445, -0.308958331, 1.525406574],
542 [-4.668404863, 0.026245320, -0.929656824],
543 [0.876876426, -0.329105732, 2.359811410],
544 [-0.708581316, -0.452407073, 3.108240602],
545 [5.219732269, 0.155627547, -1.128075158],
546 [5.912602892, -0.031573530, 0.039652507],
547 [5.290987099, -0.213180550, 1.225999310],
548 [3.835346075, -0.205459536, 1.237959001],
549 [3.224478869, -0.008913767, 0.013109028],
550 [3.838088436, 0.176239188, -1.205417098],
551 [6.010258829, -0.419950938, 2.517000917],
552 [3.166963995, -0.362031655, 2.261654302],
553 [3.239859007, 0.342506569, -2.253367774],
554 [5.700038035, 0.288458351, -2.002300903],
555 [2.182622628, 0.000000000, 0.000000000],
556 [6.989847584, -0.024779868, -0.049650000],
557 [5.740678614, 0.354841198, 3.233018736],
558 [5.729570686, -1.373098243, 2.962397530],
559 [7.088030312, -0.403617008, 2.368385087]],
560 'positions 1.5': [[0.000000000, 0.000000000, 0.000000000],
561 [-0.738685058, -0.157889771, 1.110355410],
562 [-2.139452884, -0.168053559, 0.964712563],
563 [-2.629497187, -0.008665792, -0.331201352],
564 [-1.918309833, 0.152634753, -1.454844039],
565 [-0.614262216, 0.143659867, -1.193547121],
566 [-3.152980999, -0.310697201, 1.883518666],
567 [-4.247466012, -0.237200328, 1.144874976],
568 [-3.994250734, -0.056604504, -0.187030096],
569 [-0.136179412, -0.289433845, 2.300428025],
570 [0.055161346, 0.265959015, -2.035655088],
571 [-5.252585445, -0.308958331, 1.525406574],
572 [-4.668404863, 0.026245320, -0.929656824],
573 [0.876876426, -0.329105732, 2.359811410],
574 [-0.708581316, -0.452407073, 3.108240602],
575 [5.765387926, 0.155627547, -1.128075158],
576 [6.458258549, -0.031573530, 0.039652507],
577 [5.836642756, -0.213180550, 1.225999310],
578 [4.381001732, -0.205459536, 1.237959001],
579 [3.770134526, -0.008913767, 0.013109028],
580 [4.383744093, 0.176239188, -1.205417098],
581 [6.555914486, -0.419950938, 2.517000917],
582 [3.712619652, -0.362031655, 2.261654302],
583 [3.785514664, 0.342506569, -2.253367774],
584 [6.245693692, 0.288458351, -2.002300903],
585 [2.728278285, 0.000000000, 0.000000000],
586 [7.535503241, -0.024779868, -0.049650000],
587 [6.286334271, 0.354841198, 3.233018736],
588 [6.275226343, -1.373098243, 2.962397530],
589 [7.633685969, -0.403617008, 2.368385087]],
590 'positions 2.0': [[0.000000000, 0.000000000, 0.000000000],
591 [-0.738685058, -0.157889771, 1.110355410],
592 [-2.139452884, -0.168053559, 0.964712563],
593 [-2.629497187, -0.008665792, -0.331201352],
594 [-1.918309833, 0.152634753, -1.454844039],
595 [-0.614262216, 0.143659867, -1.193547121],
596 [-3.152980999, -0.310697201, 1.883518666],
597 [-4.247466012, -0.237200328, 1.144874976],
598 [-3.994250734, -0.056604504, -0.187030096],
599 [-0.136179412, -0.289433845, 2.300428025],
600 [0.055161346, 0.265959015, -2.035655088],
601 [-5.252585445, -0.308958331, 1.525406574],
602 [-4.668404863, 0.026245320, -0.929656824],
603 [0.876876426, -0.329105732, 2.359811410],
604 [-0.708581316, -0.452407073, 3.108240602],
605 [6.674814021, 0.155627547, -1.128075158],
606 [7.367684644, -0.031573530, 0.039652507],
607 [6.746068851, -0.213180550, 1.225999310],
608 [5.290427827, -0.205459536, 1.237959001],
609 [4.679560621, -0.008913767, 0.013109028],
610 [5.293170188, 0.176239188, -1.205417098],
611 [7.465340581, -0.419950938, 2.517000917],
612 [4.622045747, -0.362031655, 2.261654302],
613 [4.694940759, 0.342506569, -2.253367774],
614 [7.155119787, 0.288458351, -2.002300903],
615 [3.637704380, 0.000000000, 0.000000000],
616 [8.444929336, -0.024779868, -0.049650000],
617 [7.195760366, 0.354841198, 3.233018736],
618 [7.184652438, -1.373098243, 2.962397530],
619 [8.543112064, -0.403617008, 2.368385087]]},
621 'Ammonia_dimer': {
622 'description': "Complex, S22, S26, 2 h-bonds",
623 'name': "Ammonia_dimer",
624 's26_number': "01",
625 'interaction energy CC': -0.1375,
626 'interaction energies s22x5': [-0.1045, -0.1362, -0.1023, -0.0481, -0.0156],
627 'offset': 0.0013,
628 'symbols': 'NHHHNHHH',
629 'magmoms': None,
630 'dimer atoms': [4, 4],
631 # Optimisation level: CCSD(T)/cc-pVQZ
632 'positions': [[-1.578718, -0.046611, 0.000000],
633 [-2.158621, 0.136396, -0.809565],
634 [-2.158621, 0.136396, 0.809565],
635 [-0.849471, 0.658193, 0.000000],
636 [1.578718, 0.046611, 0.000000],
637 [2.158621, -0.136396, -0.809565],
638 [0.849471, -0.658193, 0.000000],
639 [2.158621, -0.136396, 0.809565]],
640 'positions 0.9': [[-0.535020551, -0.861570006, 0.000000000],
641 [-1.142058700, -0.825740733, -0.809565000],
642 [-1.142058700, -0.825740733, 0.809565000],
643 [0.000000000, 0.000000000, 0.000000000],
644 [2.253621272, 0.000000000, 0.000000000],
645 [2.860659421, -0.035829274, -0.809565000],
646 [1.718600721, -0.861570006, 0.000000000],
647 [2.860659421, -0.035829274, 0.809565000]],
648 'positions 1.0': [[-0.535020551000000, -0.861570006000000, 0.000000000000000],
649 [-1.142058700000000, -0.825740733000000, -0.809565000000000],
650 [-1.142058700000000, -0.825740733000000, 0.809565000000000],
651 [0.000000000000000, 0.000000000000000, 0.000000000000000],
652 [2.504023635454546, 0.000000000000000, 0.000000000000000],
653 [3.111061784454545, -0.035829274000000, -0.809565000000000],
654 [1.969003084454545, -0.861570006000000, 0.000000000000000],
655 [3.111061784454545, -0.035829274000000, 0.809565000000000]],
656 'positions 1.2': [[-0.535020551, -0.861570006, 0.000000000],
657 [-1.142058700, -0.825740733, -0.809565000],
658 [-1.142058700, -0.825740733, 0.809565000],
659 [0.000000000, 0.000000000, 0.000000000],
660 [3.004828362, 0.000000000, 0.000000000],
661 [3.611866511, -0.035829274, -0.809565000],
662 [2.469807811, -0.861570006, 0.000000000],
663 [3.611866511, -0.035829274, 0.809565000]],
664 'positions 1.5': [[-0.535020551, -0.861570006, 0.000000000],
665 [-1.142058700, -0.825740733, -0.809565000],
666 [-1.142058700, -0.825740733, 0.809565000],
667 [0.000000000, 0.000000000, 0.000000000],
668 [3.756035452, 0.000000000, 0.000000000],
669 [4.363073601, -0.035829274, -0.809565000],
670 [3.221014901, -0.861570006, 0.000000000],
671 [4.363073601, -0.035829274, 0.809565000]],
672 'positions 2.0': [[-0.535020551, -0.861570006, 0.000000000],
673 [-1.142058700, -0.825740733, -0.809565000],
674 [-1.142058700, -0.825740733, 0.809565000],
675 [0.000000000, 0.000000000, 0.000000000],
676 [5.008047270, 0.000000000, 0.000000000],
677 [5.615085419, -0.035829274, -0.809565000],
678 [4.473026719, -0.861570006, 0.000000000],
679 [5.615085419, -0.035829274, 0.809565000]]},
681 'Benzene-methane_complex': {
682 'description': "Complex, S22, S26, stack, dispersion bonded",
683 'name': "Benzene-methane_complex",
684 's26_number': "10",
685 'interaction energy CC': -0.0629,
686 'interaction energies s22x5': [-0.0473, -0.0650, -0.0490, -0.0208, -0.0052],
687 'offset': -0.0021,
688 'symbols': 'CCCCCCHHHHHHCHHHH',
689 'magmoms': None,
690 'dimer atoms': [12, 5],
691 # Optimisation level: MP2/cc-pVTZ
692 'positions': [[1.3932178, 0.0362913, -0.6332803],
693 [0.7280364, -1.1884015, -0.6333017],
694 [-0.6651797, -1.2247077, -0.6332803],
695 [-1.3932041, -0.0362972, -0.6333017],
696 [-0.7280381, 1.1884163, -0.6332803],
697 [0.6651677, 1.2246987, -0.6333017],
698 [2.4742737, 0.0644484, -0.6317240],
699 [1.2929588, -2.1105409, -0.6317401],
700 [-1.1813229, -2.1750081, -0.6317240],
701 [-2.4742614, -0.0644647, -0.6317401],
702 [-1.2929508, 2.1105596, -0.6317240],
703 [1.1813026, 2.1750056, -0.6317401],
704 [0.0000000, 0.0000000, 3.0826195],
705 [0.5868776, 0.8381742, 3.4463772],
706 [-1.0193189, 0.0891638, 3.4463772],
707 [0.0000000, 0.0000000, 1.9966697],
708 [0.4324413, -0.9273380, 3.446377]],
709 'positions 0.9': [[0.000011002, 0.036291078, -1.393218002],
710 [-0.000011075, -1.188401879, -0.728035925],
711 [0.000010922, -1.224707791, 0.665180078],
712 [-0.000011002, -0.036296745, 1.393204002],
713 [0.000011075, 1.188416213, 0.728037925],
714 [-0.000010922, 1.224699125, -0.665168078],
715 [0.001567004, 0.064448010, -2.474274004],
716 [0.001550866, -2.110540915, -1.292958866],
717 [0.001566862, -2.175007759, 1.181323138],
718 [0.001550996, -0.064464677, 2.474261004],
719 [0.001567134, 2.110560249, 1.292950866],
720 [0.001551138, 2.175006092, -1.181303138],
721 [3.452913900, -0.000000069, 0.000000000],
722 [3.816671953, 0.838173871, -0.586878053],
723 [3.816671906, 0.089163973, 1.019318994],
724 [2.366964900, 0.000000000, 0.000000000],
725 [3.816671841, -0.927338119, -0.432440941]],
726 'positions 1.0': [[0.000011002000000, 0.036291078000000, -1.393218002000000],
727 [-0.000011075000000, -1.188401879000000, -0.728035925000000],
728 [0.000010922000000, -1.224707791000000, 0.665180078000000],
729 [-0.000011002000000, -0.036296745000000, 1.393204002000000],
730 [0.000011075000000, 1.188416213000000, 0.728037925000000],
731 [-0.000010922000000, 1.224699125000000, -0.665168078000000],
732 [0.001567004000000, 0.064448010000000, -2.474274004000000],
733 [0.001550866000000, -2.110540915000000, -1.292958866000000],
734 [0.001566862000000, -2.175007759000000, 1.181323138000000],
735 [0.001550996000000, -0.064464677000000, 2.474261004000000],
736 [0.001567134000000, 2.110560249000000, 1.292950866000000],
737 [0.001551138000000, 2.175006092000000, -1.181303138000000],
738 [3.715910000000000, -0.000000069000000, 0.000000000000000],
739 [4.079668053000000, 0.838173871000000, -0.586878053000000],
740 [4.079668005999999, 0.089163973000000, 1.019318994000000],
741 [2.629961000000000, 0.000000000000000, 0.000000000000000],
742 [4.079667940999999, -0.927338119000000, -0.432440941000000]],
743 'positions 1.2': [[0.000011002, 0.036291078, -1.393218002],
744 [-0.000011075, -1.188401879, -0.728035925],
745 [0.000010922, -1.224707791, 0.665180078],
746 [-0.000011002, -0.036296745, 1.393204002],
747 [0.000011075, 1.188416213, 0.728037925],
748 [-0.000010922, 1.224699125, -0.665168078],
749 [0.001567004, 0.064448010, -2.474274004],
750 [0.001550866, -2.110540915, -1.292958866],
751 [0.001566862, -2.175007759, 1.181323138],
752 [0.001550996, -0.064464677, 2.474261004],
753 [0.001567134, 2.110560249, 1.292950866],
754 [0.001551138, 2.175006092, -1.181303138],
755 [4.241902200, -0.000000069, 0.000000000],
756 [4.605660253, 0.838173871, -0.586878053],
757 [4.605660206, 0.089163973, 1.019318994],
758 [3.155953200, 0.000000000, 0.000000000],
759 [4.605660141, -0.927338119, -0.432440941]],
760 'positions 1.5': [[0.000011002, 0.036291078, -1.393218002],
761 [-0.000011075, -1.188401879, -0.728035925],
762 [0.000010922, -1.224707791, 0.665180078],
763 [-0.000011002, -0.036296745, 1.393204002],
764 [0.000011075, 1.188416213, 0.728037925],
765 [-0.000010922, 1.224699125, -0.665168078],
766 [0.001567004, 0.064448010, -2.474274004],
767 [0.001550866, -2.110540915, -1.292958866],
768 [0.001566862, -2.175007759, 1.181323138],
769 [0.001550996, -0.064464677, 2.474261004],
770 [0.001567134, 2.110560249, 1.292950866],
771 [0.001551138, 2.175006092, -1.181303138],
772 [5.030890500, -0.000000069, 0.000000000],
773 [5.394648553, 0.838173871, -0.586878053],
774 [5.394648506, 0.089163973, 1.019318994],
775 [3.944941500, 0.000000000, 0.000000000],
776 [5.394648441, -0.927338119, -0.432440941]],
777 'positions 2.0': [[0.000011002, 0.036291078, -1.393218002],
778 [-0.000011075, -1.188401879, -0.728035925],
779 [0.000010922, -1.224707791, 0.665180078],
780 [-0.000011002, -0.036296745, 1.393204002],
781 [0.000011075, 1.188416213, 0.728037925],
782 [-0.000010922, 1.224699125, -0.665168078],
783 [0.001567004, 0.064448010, -2.474274004],
784 [0.001550866, -2.110540915, -1.292958866],
785 [0.001566862, -2.175007759, 1.181323138],
786 [0.001550996, -0.064464677, 2.474261004],
787 [0.001567134, 2.110560249, 1.292950866],
788 [0.001551138, 2.175006092, -1.181303138],
789 [6.345871000, -0.000000069, 0.000000000],
790 [6.709629053, 0.838173871, -0.586878053],
791 [6.709629006, 0.089163973, 1.019318994],
792 [5.259922000, 0.000000000, 0.000000000],
793 [6.709628941, -0.927338119, -0.432440941]]},
795 'Benzene-ammonia_complex': {
796 'description': "Complex, S22, S26",
797 'name': "Benzene-ammonia_complex",
798 's26_number': "18",
799 'interaction energy CC': -0.1006,
800 'interaction energies s22x5': [-0.0885, -0.1019, -0.0759, -0.0369, -0.0121],
801 'offset': -0.0013,
802 'symbols': 'CCCCCCHHHHHHNHHH',
803 'magmoms': None,
804 'dimer atoms': [12, 4],
805 # Optimisation level: MP2/cc-pVTZ
806 'positions': [[-0.7392810, 0.5158785, -1.2071079],
807 [-1.4261442, 0.3965455, 0.0000000],
808 [-0.7392810, 0.5158785, 1.2071079],
809 [0.6342269, 0.7546398, 1.2070735],
810 [1.3210434, 0.8737566, 0.0000000],
811 [0.6342269, 0.7546398, -1.2070735],
812 [-1.2719495, 0.4206316, -2.1432894],
813 [-2.4902205, 0.2052381, 0.0000000],
814 [-1.2719495, 0.4206316, 2.1432894],
815 [1.1668005, 0.8474885, 2.1436950],
816 [2.3863585, 1.0596312, 0.0000000],
817 [1.1668005, 0.8474885, -2.1436950],
818 [0.1803930, -2.9491231, 0.0000000],
819 [0.7595495, -3.1459477, -0.8060729],
820 [0.7595495, -3.1459477, 0.8060729],
821 [0.0444167, -1.9449399, 0.0000000]],
822 'positions 0.9': [[0.000000000, 0.000000000, -1.207108000],
823 [-0.094723910, -0.690687169, 0.000000000],
824 [0.000000000, 0.000000000, 1.207108000],
825 [0.189293052, 1.381194838, 1.207073000],
826 [0.284209467, 2.071771374, 0.000000000],
827 [0.189293052, 1.381194838, -1.207073000],
828 [-0.070884435, -0.536454706, -2.143289000],
829 [-0.235335157, -1.762640796, 0.000000000],
830 [-0.070884435, -0.536454706, 2.143289000],
831 [0.262434233, 1.916830087, 2.143695000],
832 [0.430373810, 3.143257869, 0.000000000],
833 [0.262434233, 1.916830087, -2.143695000],
834 [3.322432676, -0.175158455, 0.000000000],
835 [3.685723470, 0.316960994, -0.806073000],
836 [3.685723470, 0.316960994, 0.806073000],
837 [2.324338249, 0.000000000, 0.000000000]],
838 'positions 1.0': [[0.000000000000000, 0.000000000000000, -1.207108000000000],
839 [-0.094723910000000, -0.690687169000000, 0.000000000000000],
840 [0.000000000000000, 0.000000000000000, 1.207108000000000],
841 [0.189293052000000, 1.381194838000000, 1.207073000000000],
842 [0.284209467000000, 2.071771374000000, 0.000000000000000],
843 [0.189293052000000, 1.381194838000000, -1.207073000000000],
844 [-0.070884435000000, -0.536454706000000, -2.143289000000000],
845 [-0.235335157000000, -1.762640796000000, 0.000000000000000],
846 [-0.070884435000000, -0.536454706000000, 2.143289000000000],
847 [0.262434233000000, 1.916830087000000, 2.143695000000000],
848 [0.430373810000000, 3.143257869000000, 0.000000000000000],
849 [0.262434233000000, 1.916830087000000, -2.143695000000000],
850 [3.580692481363636, -0.175158455000000, 0.000000000000000],
851 [3.943983275363637, 0.316960994000000, -0.806073000000000],
852 [3.943983275363637, 0.316960994000000, 0.806073000000000],
853 [2.582598054363637, 0.000000000000000, 0.000000000000000]],
854 'positions 1.2': [[0.000000000, 0.000000000, -1.207108000],
855 [-0.094723910, -0.690687169, 0.000000000],
856 [0.000000000, 0.000000000, 1.207108000],
857 [0.189293052, 1.381194838, 1.207073000],
858 [0.284209467, 2.071771374, 0.000000000],
859 [0.189293052, 1.381194838, -1.207073000],
860 [-0.070884435, -0.536454706, -2.143289000],
861 [-0.235335157, -1.762640796, 0.000000000],
862 [-0.070884435, -0.536454706, 2.143289000],
863 [0.262434233, 1.916830087, 2.143695000],
864 [0.430373810, 3.143257869, 0.000000000],
865 [0.262434233, 1.916830087, -2.143695000],
866 [4.097212092, -0.175158455, 0.000000000],
867 [4.460502886, 0.316960994, -0.806073000],
868 [4.460502886, 0.316960994, 0.806073000],
869 [3.099117665, 0.000000000, 0.000000000]],
870 'positions 1.5': [[0.000000000, 0.000000000, -1.207108000],
871 [-0.094723910, -0.690687169, 0.000000000],
872 [0.000000000, 0.000000000, 1.207108000],
873 [0.189293052, 1.381194838, 1.207073000],
874 [0.284209467, 2.071771374, 0.000000000],
875 [0.189293052, 1.381194838, -1.207073000],
876 [-0.070884435, -0.536454706, -2.143289000],
877 [-0.235335157, -1.762640796, 0.000000000],
878 [-0.070884435, -0.536454706, 2.143289000],
879 [0.262434233, 1.916830087, 2.143695000],
880 [0.430373810, 3.143257869, 0.000000000],
881 [0.262434233, 1.916830087, -2.143695000],
882 [4.871991508, -0.175158455, 0.000000000],
883 [5.235282302, 0.316960994, -0.806073000],
884 [5.235282302, 0.316960994, 0.806073000],
885 [3.873897081, 0.000000000, 0.000000000]],
886 'positions 2.0': [[0.000000000, 0.000000000, -1.207108000],
887 [-0.094723910, -0.690687169, 0.000000000],
888 [0.000000000, 0.000000000, 1.207108000],
889 [0.189293052, 1.381194838, 1.207073000],
890 [0.284209467, 2.071771374, 0.000000000],
891 [0.189293052, 1.381194838, -1.207073000],
892 [-0.070884435, -0.536454706, -2.143289000],
893 [-0.235335157, -1.762640796, 0.000000000],
894 [-0.070884435, -0.536454706, 2.143289000],
895 [0.262434233, 1.916830087, 2.143695000],
896 [0.430373810, 3.143257869, 0.000000000],
897 [0.262434233, 1.916830087, -2.143695000],
898 [6.163290535, -0.175158455, 0.000000000],
899 [6.526581329, 0.316960994, -0.806073000],
900 [6.526581329, 0.316960994, 0.806073000],
901 [5.165196108, 0.000000000, 0.000000000]]},
903 'Benzene_dimer_parallel_displaced': {
904 'description': "Complex, S22, S26, stack, dispersion bonded",
905 'name': "Benzene_dimer_parallel_displaced",
906 's26_number': "11",
907 'interaction energy CC': -0.1136,
908 'interaction energies s22x5': [-0.0065, -0.1219, -0.0833, -0.0230, -0.0030],
909 'offset': -0.0083,
910 'symbols': 'CCCCCCHHHHHHCCCCCCHHHHHH',
911 'magmoms': None,
912 'dimer atoms': [12, 12],
913 # Optimisation level: MP2/cc-pVTZ
914 'positions': [[-1.0478252, -1.4216736, 0.0000000],
915 [-1.4545034, -0.8554459, 1.2062048],
916 [-1.4545034, -0.8554459, -1.2062048],
917 [-2.2667970, 0.2771610, 1.2069539],
918 [-2.6714781, 0.8450211, 0.0000000],
919 [-2.2667970, 0.2771610, -1.2069539],
920 [-1.1338534, -1.2920593, -2.1423150],
921 [-2.5824943, 0.7163066, -2.1437977],
922 [-3.3030422, 1.7232700, 0.0000000],
923 [-2.5824943, 0.7163066, 2.1437977],
924 [-1.1338534, -1.2920593, 2.1423150],
925 [-0.4060253, -2.2919049, 0.0000000],
926 [1.0478252, 1.4216736, 0.0000000],
927 [1.4545034, 0.8554459, -1.2062048],
928 [1.4545034, 0.8554459, 1.2062048],
929 [2.2667970, -0.2771610, -1.2069539],
930 [2.6714781, -0.8450211, 0.0000000],
931 [2.2667970, -0.2771610, 1.2069539],
932 [0.4060253, 2.2919049, 0.0000000],
933 [1.1338534, 1.2920593, 2.1423150],
934 [2.5824943, -0.7163066, 2.1437977],
935 [3.3030422, -1.7232700, 0.0000000],
936 [2.5824943, -0.7163066, -2.1437977],
937 [1.1338534, 1.2920593, -2.1423150]],
938 'positions 0.9': [[0.629051507, -1.244058476, 0.000000000],
939 [0.314072291, -0.622134657, 1.206205000],
940 [0.314072291, -0.622134657, -1.206205000],
941 [-0.314813547, 0.621699240, 1.206954000],
942 [-0.627568995, 1.244929310, 0.000000000],
943 [-0.314813547, 0.621699240, -1.206954000],
944 [0.563930576, -1.102778154, -2.142315000],
945 [-0.559388819, 1.104085746, -2.143798000],
946 [-1.116894124, 2.209685917, 0.000000000],
947 [-0.559388819, 1.104085746, 2.143798000],
948 [0.563930576, -1.102778154, 2.142315000],
949 [1.129721711, -2.202462660, 0.000000000],
950 [2.759649224, 1.244058476, 0.000000000],
951 [3.074628440, 0.622134657, -1.206205000],
952 [3.074628440, 0.622134657, 1.206205000],
953 [3.703514278, -0.621699240, -1.206954000],
954 [4.016269727, -1.244929310, 0.000000000],
955 [3.703514278, -0.621699240, 1.206954000],
956 [2.258979020, 2.202462660, 0.000000000],
957 [2.824770156, 1.102778154, 2.142315000],
958 [3.948089550, -1.104085746, 2.143798000],
959 [4.505594855, -2.209685917, 0.000000000],
960 [3.948089550, -1.104085746, -2.143798000],
961 [2.824770156, 1.102778154, -2.142315000]],
962 'positions 1.0': [[0.629051507000000, -1.244058476000000, 0.000000000000000],
963 [0.314072291000000, -0.622134657000000, 1.206205000000000],
964 [0.314072291000000, -0.622134657000000, -1.206205000000000],
965 [-0.314813547000000, 0.621699240000000, 1.206954000000000],
966 [-0.627568995000000, 1.244929310000000, 0.000000000000000],
967 [-0.314813547000000, 0.621699240000000, -1.206954000000000],
968 [0.563930576000000, -1.102778154000000, -2.142315000000000],
969 [-0.559388819000000, 1.104085746000000, -2.143798000000000],
970 [-1.116894124000000, 2.209685917000000, 0.000000000000000],
971 [-0.559388819000000, 1.104085746000000, 2.143798000000000],
972 [0.563930576000000, -1.102778154000000, 2.142315000000000],
973 [1.129721711000000, -2.202462660000000, 0.000000000000000],
974 [3.136171527545454, 1.244058476000000, 0.000000000000000],
975 [3.451150743545455, 0.622134657000000, -1.206205000000000],
976 [3.451150743545455, 0.622134657000000, 1.206205000000000],
977 [4.080036581545454, -0.621699240000000, -1.206954000000000],
978 [4.392792030545455, -1.244929310000000, 0.000000000000000],
979 [4.080036581545454, -0.621699240000000, 1.206954000000000],
980 [2.635501323545455, 2.202462660000000, 0.000000000000000],
981 [3.201292459545455, 1.102778154000000, 2.142315000000000],
982 [4.324611853545455, -1.104085746000000, 2.143798000000000],
983 [4.882117158545454, -2.209685917000000, 0.000000000000000],
984 [4.324611853545455, -1.104085746000000, -2.143798000000000],
985 [3.201292459545455, 1.102778154000000, -2.142315000000000]],
986 'positions 1.2': [[0.629051507, -1.244058476, 0.000000000],
987 [0.314072291, -0.622134657, 1.206205000],
988 [0.314072291, -0.622134657, -1.206205000],
989 [-0.314813547, 0.621699240, 1.206954000],
990 [-0.627568995, 1.244929310, 0.000000000],
991 [-0.314813547, 0.621699240, -1.206954000],
992 [0.563930576, -1.102778154, -2.142315000],
993 [-0.559388819, 1.104085746, -2.143798000],
994 [-1.116894124, 2.209685917, 0.000000000],
995 [-0.559388819, 1.104085746, 2.143798000],
996 [0.563930576, -1.102778154, 2.142315000],
997 [1.129721711, -2.202462660, 0.000000000],
998 [3.889216135, 1.244058476, 0.000000000],
999 [4.204195351, 0.622134657, -1.206205000],
1000 [4.204195351, 0.622134657, 1.206205000],
1001 [4.833081189, -0.621699240, -1.206954000],
1002 [5.145836638, -1.244929310, 0.000000000],
1003 [4.833081189, -0.621699240, 1.206954000],
1004 [3.388545931, 2.202462660, 0.000000000],
1005 [3.954337067, 1.102778154, 2.142315000],
1006 [5.077656461, -1.104085746, 2.143798000],
1007 [5.635161766, -2.209685917, 0.000000000],
1008 [5.077656461, -1.104085746, -2.143798000],
1009 [3.954337067, 1.102778154, -2.142315000]],
1010 'positions 1.5': [[0.629051507, -1.244058476, 0.000000000],
1011 [0.314072291, -0.622134657, 1.206205000],
1012 [0.314072291, -0.622134657, -1.206205000],
1013 [-0.314813547, 0.621699240, 1.206954000],
1014 [-0.627568995, 1.244929310, 0.000000000],
1015 [-0.314813547, 0.621699240, -1.206954000],
1016 [0.563930576, -1.102778154, -2.142315000],
1017 [-0.559388819, 1.104085746, -2.143798000],
1018 [-1.116894124, 2.209685917, 0.000000000],
1019 [-0.559388819, 1.104085746, 2.143798000],
1020 [0.563930576, -1.102778154, 2.142315000],
1021 [1.129721711, -2.202462660, 0.000000000],
1022 [5.018783046, 1.244058476, 0.000000000],
1023 [5.333762262, 0.622134657, -1.206205000],
1024 [5.333762262, 0.622134657, 1.206205000],
1025 [5.962648100, -0.621699240, -1.206954000],
1026 [6.275403549, -1.244929310, 0.000000000],
1027 [5.962648100, -0.621699240, 1.206954000],
1028 [4.518112842, 2.202462660, 0.000000000],
1029 [5.083903978, 1.102778154, 2.142315000],
1030 [6.207223372, -1.104085746, 2.143798000],
1031 [6.764728677, -2.209685917, 0.000000000],
1032 [6.207223372, -1.104085746, -2.143798000],
1033 [5.083903978, 1.102778154, -2.142315000]],
1034 'positions 2.0': [[0.629051507, -1.244058476, 0.000000000],
1035 [0.314072291, -0.622134657, 1.206205000],
1036 [0.314072291, -0.622134657, -1.206205000],
1037 [-0.314813547, 0.621699240, 1.206954000],
1038 [-0.627568995, 1.244929310, 0.000000000],
1039 [-0.314813547, 0.621699240, -1.206954000],
1040 [0.563930576, -1.102778154, -2.142315000],
1041 [-0.559388819, 1.104085746, -2.143798000],
1042 [-1.116894124, 2.209685917, 0.000000000],
1043 [-0.559388819, 1.104085746, 2.143798000],
1044 [0.563930576, -1.102778154, 2.142315000],
1045 [1.129721711, -2.202462660, 0.000000000],
1046 [6.901394563, 1.244058476, 0.000000000],
1047 [7.216373779, 0.622134657, -1.206205000],
1048 [7.216373779, 0.622134657, 1.206205000],
1049 [7.845259617, -0.621699240, -1.206954000],
1050 [8.158015066, -1.244929310, 0.000000000],
1051 [7.845259617, -0.621699240, 1.206954000],
1052 [6.400724359, 2.202462660, 0.000000000],
1053 [6.966515495, 1.102778154, 2.142315000],
1054 [8.089834889, -1.104085746, 2.143798000],
1055 [8.647340194, -2.209685917, 0.000000000],
1056 [8.089834889, -1.104085746, -2.143798000],
1057 [6.966515495, 1.102778154, -2.142315000]]},
1059 'Benzene_dimer_T-shaped': {
1060 'description': "Complex, S22, S26",
1061 'name': "Benzene_dimer_T-shaped",
1062 's26_number': "20",
1063 'interaction energy CC': -0.1175,
1064 'interaction energies s22x5': [-0.0954, -0.1214, -0.0976, -0.0486, -0.0152],
1065 'offset': -0.0039,
1066 'symbols': 'CCCCCCHHHHHHCCCCCCHHHHHH',
1067 'magmoms': None,
1068 'dimer atoms': [12, 12],
1069 # Optimisation level: MP2/cc-pVTZ
1070 'positions': [[0.0000000, 0.0000000, 1.0590353],
1071 [0.0000000, -1.2060084, 1.7576742],
1072 [0.0000000, -1.2071767, 3.1515905],
1073 [0.0000000, 0.0000000, 3.8485751],
1074 [0.0000000, 1.2071767, 3.1515905],
1075 [0.0000000, 1.2060084, 1.7576742],
1076 [0.0000000, 0.0000000, -0.0215805],
1077 [0.0000000, -2.1416387, 1.2144217],
1078 [0.0000000, -2.1435657, 3.6929953],
1079 [0.0000000, 0.0000000, 4.9301499],
1080 [0.0000000, 2.1435657, 3.6929953],
1081 [0.0000000, 2.1416387, 1.2144217],
1082 [-1.3940633, 0.0000000, -2.4541524],
1083 [-0.6970468, 1.2072378, -2.4546277],
1084 [0.6970468, 1.2072378, -2.4546277],
1085 [1.3940633, 0.0000000, -2.4541524],
1086 [0.6970468, -1.2072378, -2.4546277],
1087 [-0.6970468, -1.2072378, -2.4546277],
1088 [-2.4753995, 0.0000000, -2.4503221],
1089 [-1.2382321, 2.1435655, -2.4536764],
1090 [1.2382321, 2.1435655, -2.4536764],
1091 [2.4753995, 0.0000000, -2.4503221],
1092 [1.2382321, -2.1435655, -2.4536764],
1093 [-1.2382321, -2.1435655, -2.4536764]],
1094 'positions 0.9': [[-1.080615000, 0.000000000, 0.000000000],
1095 [-1.779254000, -1.206008000, 0.000000000],
1096 [-3.173171000, -1.207177000, 0.000000000],
1097 [-3.870155000, 0.000000000, 0.000000000],
1098 [-3.173171000, 1.207177000, 0.000000000],
1099 [-1.779254000, 1.206008000, 0.000000000],
1100 [0.000000000, 0.000000000, 0.000000000],
1101 [-1.236002000, -2.141639000, 0.000000000],
1102 [-3.714575000, -2.143566000, 0.000000000],
1103 [-4.951730000, 0.000000000, 0.000000000],
1104 [-3.714575000, 2.143566000, 0.000000000],
1105 [-1.236002000, 2.141639000, 0.000000000],
1106 [2.189283067, 0.000000000, -1.394063000],
1107 [2.189759067, 1.207238000, -0.697047000],
1108 [2.189759067, 1.207238000, 0.697047000],
1109 [2.189283067, 0.000000000, 1.394063000],
1110 [2.189759067, -1.207238000, 0.697047000],
1111 [2.189759067, -1.207238000, -0.697047000],
1112 [2.185453067, 0.000000000, -2.475399000],
1113 [2.188807067, 2.143565000, -1.238232000],
1114 [2.188807067, 2.143565000, 1.238232000],
1115 [2.185453067, 0.000000000, 2.475399000],
1116 [2.188807067, -2.143565000, 1.238232000],
1117 [2.188807067, -2.143565000, -1.238232000]],
1118 'positions 1.0': [[-1.080615000000000, 0.000000000000000, 0.000000000000000],
1119 [-1.779254000000000, -1.206008000000000, 0.000000000000000],
1120 [-3.173171000000000, -1.207177000000000, 0.000000000000000],
1121 [-3.870155000000000, 0.000000000000000, 0.000000000000000],
1122 [-3.173171000000000, 1.207177000000000, 0.000000000000000],
1123 [-1.779254000000000, 1.206008000000000, 0.000000000000000],
1124 [0.000000000000000, 0.000000000000000, 0.000000000000000],
1125 [-1.236002000000000, -2.141639000000000, 0.000000000000000],
1126 [-3.714575000000000, -2.143566000000000, 0.000000000000000],
1127 [-4.951730000000000, 0.000000000000000, 0.000000000000000],
1128 [-3.714575000000000, 2.143566000000000, 0.000000000000000],
1129 [-1.236002000000000, 2.141639000000000, 0.000000000000000],
1130 [2.432572000272727, 0.000000000000000, -1.394063000000000],
1131 [2.433048000272727, 1.207238000000000, -0.697047000000000],
1132 [2.433048000272727, 1.207238000000000, 0.697047000000000],
1133 [2.432572000272727, 0.000000000000000, 1.394063000000000],
1134 [2.433048000272727, -1.207238000000000, 0.697047000000000],
1135 [2.433048000272727, -1.207238000000000, -0.697047000000000],
1136 [2.428742000272727, 0.000000000000000, -2.475399000000000],
1137 [2.432096000272727, 2.143565000000000, -1.238232000000000],
1138 [2.432096000272727, 2.143565000000000, 1.238232000000000],
1139 [2.428742000272727, 0.000000000000000, 2.475399000000000],
1140 [2.432096000272727, -2.143565000000000, 1.238232000000000],
1141 [2.432096000272727, -2.143565000000000, -1.238232000000000]],
1142 'positions 1.2': [[-1.080615000, 0.000000000, 0.000000000],
1143 [-1.779254000, -1.206008000, 0.000000000],
1144 [-3.173171000, -1.207177000, 0.000000000],
1145 [-3.870155000, 0.000000000, 0.000000000],
1146 [-3.173171000, 1.207177000, 0.000000000],
1147 [-1.779254000, 1.206008000, 0.000000000],
1148 [0.000000000, 0.000000000, 0.000000000],
1149 [-1.236002000, -2.141639000, 0.000000000],
1150 [-3.714575000, -2.143566000, 0.000000000],
1151 [-4.951730000, 0.000000000, 0.000000000],
1152 [-3.714575000, 2.143566000, 0.000000000],
1153 [-1.236002000, 2.141639000, 0.000000000],
1154 [2.919149867, 0.000000000, -1.394063000],
1155 [2.919625867, 1.207238000, -0.697047000],
1156 [2.919625867, 1.207238000, 0.697047000],
1157 [2.919149867, 0.000000000, 1.394063000],
1158 [2.919625867, -1.207238000, 0.697047000],
1159 [2.919625867, -1.207238000, -0.697047000],
1160 [2.915319867, 0.000000000, -2.475399000],
1161 [2.918673867, 2.143565000, -1.238232000],
1162 [2.918673867, 2.143565000, 1.238232000],
1163 [2.915319867, 0.000000000, 2.475399000],
1164 [2.918673867, -2.143565000, 1.238232000],
1165 [2.918673867, -2.143565000, -1.238232000]],
1166 'positions 1.5': [[-1.080615000, 0.000000000, 0.000000000],
1167 [-1.779254000, -1.206008000, 0.000000000],
1168 [-3.173171000, -1.207177000, 0.000000000],
1169 [-3.870155000, 0.000000000, 0.000000000],
1170 [-3.173171000, 1.207177000, 0.000000000],
1171 [-1.779254000, 1.206008000, 0.000000000],
1172 [0.000000000, 0.000000000, 0.000000000],
1173 [-1.236002000, -2.141639000, 0.000000000],
1174 [-3.714575000, -2.143566000, 0.000000000],
1175 [-4.951730000, 0.000000000, 0.000000000],
1176 [-3.714575000, 2.143566000, 0.000000000],
1177 [-1.236002000, 2.141639000, 0.000000000],
1178 [3.649016667, 0.000000000, -1.394063000],
1179 [3.649492667, 1.207238000, -0.697047000],
1180 [3.649492667, 1.207238000, 0.697047000],
1181 [3.649016667, 0.000000000, 1.394063000],
1182 [3.649492667, -1.207238000, 0.697047000],
1183 [3.649492667, -1.207238000, -0.697047000],
1184 [3.645186667, 0.000000000, -2.475399000],
1185 [3.648540667, 2.143565000, -1.238232000],
1186 [3.648540667, 2.143565000, 1.238232000],
1187 [3.645186667, 0.000000000, 2.475399000],
1188 [3.648540667, -2.143565000, 1.238232000],
1189 [3.648540667, -2.143565000, -1.238232000]],
1190 'positions 2.0': [[-1.080615000, 0.000000000, 0.000000000],
1191 [-1.779254000, -1.206008000, 0.000000000],
1192 [-3.173171000, -1.207177000, 0.000000000],
1193 [-3.870155000, 0.000000000, 0.000000000],
1194 [-3.173171000, 1.207177000, 0.000000000],
1195 [-1.779254000, 1.206008000, 0.000000000],
1196 [0.000000000, 0.000000000, 0.000000000],
1197 [-1.236002000, -2.141639000, 0.000000000],
1198 [-3.714575000, -2.143566000, 0.000000000],
1199 [-4.951730000, 0.000000000, 0.000000000],
1200 [-3.714575000, 2.143566000, 0.000000000],
1201 [-1.236002000, 2.141639000, 0.000000000],
1202 [4.865461333, 0.000000000, -1.394063000],
1203 [4.865937333, 1.207238000, -0.697047000],
1204 [4.865937333, 1.207238000, 0.697047000],
1205 [4.865461333, 0.000000000, 1.394063000],
1206 [4.865937333, -1.207238000, 0.697047000],
1207 [4.865937333, -1.207238000, -0.697047000],
1208 [4.861631333, 0.000000000, -2.475399000],
1209 [4.864985333, 2.143565000, -1.238232000],
1210 [4.864985333, 2.143565000, 1.238232000],
1211 [4.861631333, 0.000000000, 2.475399000],
1212 [4.864985333, -2.143565000, 1.238232000],
1213 [4.864985333, -2.143565000, -1.238232000]]},
1215 'Benzene-HCN_complex': {
1216 'description': "Complex, S22, S26",
1217 'name': "Benzene-HCN_complex",
1218 's26_number': "19",
1219 'interaction energy CC': -0.1973,
1220 'interaction energies s22x5': [-0.1743, -0.1960, -0.1596, -0.0906, -0.0369],
1221 'offset': 0.0013,
1222 'symbols': 'CCCCCCHHHHHHNCH',
1223 'magmoms': None,
1224 'dimer atoms': [12, 3],
1225 # Optimisation level: MP2/cc-pVTZ
1226 'positions': [[-0.7097741, -0.9904230, 1.2077018],
1227 [-1.4065340, -0.9653529, 0.0000000],
1228 [-0.7097741, -0.9904230, -1.2077018],
1229 [0.6839651, -1.0405105, -1.2078652],
1230 [1.3809779, -1.0655522, 0.0000000],
1231 [0.6839651, -1.0405105, 1.2078652],
1232 [-1.2499482, -0.9686280, 2.1440507],
1233 [-2.4869197, -0.9237060, 0.0000000],
1234 [-1.2499482, -0.9686280, -2.1440507],
1235 [1.2242882, -1.0580753, -2.1442563],
1236 [2.4615886, -1.1029818, 0.0000000],
1237 [1.2242882, -1.0580753, 2.1442563],
1238 [-0.0034118, 3.5353926, 0.0000000],
1239 [0.0751963, 2.3707040, 0.0000000],
1240 [0.1476295, 1.3052847, 0.0000000]],
1241 'positions 0.9': [[-0.023100946, 0.696978594, 1.207702000],
1242 [-0.046160335, 1.393808033, 0.000000000],
1243 [-0.023100946, 0.696978594, -1.207702000],
1244 [0.023085816, -0.696895106, -1.207865000],
1245 [0.046190594, -1.393975010, 0.000000000],
1246 [0.023085816, -0.696895106, 1.207865000],
1247 [-0.038624622, 1.237369182, 2.144051000],
1248 [-0.079148681, 2.474493071, 0.000000000],
1249 [-0.038624622, 1.237369182, -2.144051000],
1250 [0.042839694, -1.237142510, -2.144256000],
1251 [0.083401415, -2.474593580, 0.000000000],
1252 [0.042839694, -1.237142510, 2.144256000],
1253 [4.308034683, 0.304536859, 0.000000000],
1254 [3.151543935, 0.145763954, 0.000000000],
1255 [2.093660645, 0.000000000, 0.000000000]],
1256 'positions 1.0': [[-0.023100946000000, 0.696978594000000, 1.207702000000000],
1257 [-0.046160335000000, 1.393808033000000, 0.000000000000000],
1258 [-0.023100946000000, 0.696978594000000, -1.207702000000000],
1259 [0.023085816000000, -0.696895106000000, -1.207865000000000],
1260 [0.046190594000000, -1.393975010000000, 0.000000000000000],
1261 [0.023085816000000, -0.696895106000000, 1.207865000000000],
1262 [-0.038624622000000, 1.237369182000000, 2.144051000000000],
1263 [-0.079148681000000, 2.474493071000000, 0.000000000000000],
1264 [-0.038624622000000, 1.237369182000000, -2.144051000000000],
1265 [0.042839694000000, -1.237142510000000, -2.144256000000000],
1266 [0.083401415000000, -2.474593580000000, 0.000000000000000],
1267 [0.042839694000000, -1.237142510000000, 2.144256000000000],
1268 [4.540663643636363, 0.304536859000000, 0.000000000000000],
1269 [3.384172895636364, 0.145763954000000, 0.000000000000000],
1270 [2.326289605636364, 0.000000000000000, 0.000000000000000]],
1271 'positions 1.2': [[-0.023100946, 0.696978594, 1.207702000],
1272 [-0.046160335, 1.393808033, 0.000000000],
1273 [-0.023100946, 0.696978594, -1.207702000],
1274 [0.023085816, -0.696895106, -1.207865000],
1275 [0.046190594, -1.393975010, 0.000000000],
1276 [0.023085816, -0.696895106, 1.207865000],
1277 [-0.038624622, 1.237369182, 2.144051000],
1278 [-0.079148681, 2.474493071, 0.000000000],
1279 [-0.038624622, 1.237369182, -2.144051000],
1280 [0.042839694, -1.237142510, -2.144256000],
1281 [0.083401415, -2.474593580, 0.000000000],
1282 [0.042839694, -1.237142510, 2.144256000],
1283 [5.005921565, 0.304536859, 0.000000000],
1284 [3.849430817, 0.145763954, 0.000000000],
1285 [2.791547527, 0.000000000, 0.000000000]],
1286 'positions 1.5': [[-0.023100946, 0.696978594, 1.207702000],
1287 [-0.046160335, 1.393808033, 0.000000000],
1288 [-0.023100946, 0.696978594, -1.207702000],
1289 [0.023085816, -0.696895106, -1.207865000],
1290 [0.046190594, -1.393975010, 0.000000000],
1291 [0.023085816, -0.696895106, 1.207865000],
1292 [-0.038624622, 1.237369182, 2.144051000],
1293 [-0.079148681, 2.474493071, 0.000000000],
1294 [-0.038624622, 1.237369182, -2.144051000],
1295 [0.042839694, -1.237142510, -2.144256000],
1296 [0.083401415, -2.474593580, 0.000000000],
1297 [0.042839694, -1.237142510, 2.144256000],
1298 [5.703808447, 0.304536859, 0.000000000],
1299 [4.547317699, 0.145763954, 0.000000000],
1300 [3.489434409, 0.000000000, 0.000000000]],
1301 'positions 2.0': [[-0.023100946, 0.696978594, 1.207702000],
1302 [-0.046160335, 1.393808033, 0.000000000],
1303 [-0.023100946, 0.696978594, -1.207702000],
1304 [0.023085816, -0.696895106, -1.207865000],
1305 [0.046190594, -1.393975010, 0.000000000],
1306 [0.023085816, -0.696895106, 1.207865000],
1307 [-0.038624622, 1.237369182, 2.144051000],
1308 [-0.079148681, 2.474493071, 0.000000000],
1309 [-0.038624622, 1.237369182, -2.144051000],
1310 [0.042839694, -1.237142510, -2.144256000],
1311 [0.083401415, -2.474593580, 0.000000000],
1312 [0.042839694, -1.237142510, 2.144256000],
1313 [6.866953250, 0.304536859, 0.000000000],
1314 [5.710462502, 0.145763954, 0.000000000],
1315 [4.652579212, 0.000000000, 0.000000000]]},
1317 'Benzene-water_complex': {
1318 'description': "Complex, S22, S26",
1319 'name': "Benzene-water_complex",
1320 's26_number': "17",
1321 'interaction energy CC': -0.1427,
1322 'interaction energies s22x5': [-0.1305, -0.1418, -0.1071, -0.0564, -0.0212],
1323 'offset': 0.0009,
1324 'symbols': 'CCCCCCHHHHHHOHH',
1325 'magmoms': None,
1326 'dimer atoms': [12, 3],
1327 # Optimisation level: MP2/cc-pVTZ
1328 'positions': [[0.7806117, -0.6098875, -1.2075426],
1329 [0.4784039, 0.7510406, -1.2079040],
1330 [0.3276592, 1.4318573, 0.0000000],
1331 [0.4784039, 0.7510406, 1.2079040],
1332 [0.7806117, -0.6098875, 1.2075426],
1333 [0.9321510, -1.2899614, 0.0000000],
1334 [0.8966688, -1.1376051, -2.1441482],
1335 [0.3573895, 1.2782091, -2.1440546],
1336 [0.0918593, 2.4871407, 0.0000000],
1337 [0.3573895, 1.2782091, 2.1440546],
1338 [0.8966688, -1.1376051, 2.1441482],
1339 [1.1690064, -2.3451668, 0.0000000],
1340 [-2.7885270, -0.2744854, 0.0000000],
1341 [-2.6229114, -1.2190831, 0.0000000],
1342 [-1.9015103, 0.0979110, 0.0000000]],
1343 'positions 0.9': [[0.068736158, 1.392383840, -1.207543000],
1344 [0.000000000, 0.000000000, -1.207904000],
1345 [-0.034807303, -0.696435878, 0.000000000],
1346 [0.000000000, 0.000000000, 1.207904000],
1347 [0.068736158, 1.392383840, 1.207543000],
1348 [0.102581137, 2.088313342, 0.000000000],
1349 [0.096477114, 1.931999350, -2.144148000],
1350 [-0.022815407, -0.540397951, -2.144055000],
1351 [-0.086694943, -1.776497744, 0.000000000],
1352 [-0.022815407, -0.540397951, 2.144055000],
1353 [0.096477114, 1.931999350, 2.144148000],
1354 [0.153430751, 3.168579194, 0.000000000],
1355 [3.175061618, 0.124369730, 0.000000000],
1356 [3.265337861, 1.079117991, 0.000000000],
1357 [2.221117117, 0.000000000, 0.000000000]],
1358 'positions 1.0': [[0.068736158000000, 1.392383840000000, -1.207543000000000],
1359 [0.000000000000000, 0.000000000000000, -1.207904000000000],
1360 [-0.034807303000000, -0.696435878000000, 0.000000000000000],
1361 [0.000000000000000, 0.000000000000000, 1.207904000000000],
1362 [0.068736158000000, 1.392383840000000, 1.207543000000000],
1363 [0.102581137000000, 2.088313342000000, 0.000000000000000],
1364 [0.096477114000000, 1.931999350000000, -2.144148000000000],
1365 [-0.022815407000000, -0.540397951000000, -2.144055000000000],
1366 [-0.086694943000000, -1.776497744000000, 0.000000000000000],
1367 [-0.022815407000000, -0.540397951000000, 2.144055000000000],
1368 [0.096477114000000, 1.931999350000000, 2.144148000000000],
1369 [0.153430751000000, 3.168579194000000, 0.000000000000000],
1370 [3.421852408818182, 0.124369730000000, 0.000000000000000],
1371 [3.512128651818182, 1.079117991000000, 0.000000000000000],
1372 [2.467907907818182, 0.000000000000000, 0.000000000000000]],
1373 'positions 1.2': [[0.068736158, 1.392383840, -1.207543000],
1374 [0.000000000, 0.000000000, -1.207904000],
1375 [-0.034807303, -0.696435878, 0.000000000],
1376 [0.000000000, 0.000000000, 1.207904000],
1377 [0.068736158, 1.392383840, 1.207543000],
1378 [0.102581137, 2.088313342, 0.000000000],
1379 [0.096477114, 1.931999350, -2.144148000],
1380 [-0.022815407, -0.540397951, -2.144055000],
1381 [-0.086694943, -1.776497744, 0.000000000],
1382 [-0.022815407, -0.540397951, 2.144055000],
1383 [0.096477114, 1.931999350, 2.144148000],
1384 [0.153430751, 3.168579194, 0.000000000],
1385 [3.915433991, 0.124369730, 0.000000000],
1386 [4.005710234, 1.079117991, 0.000000000],
1387 [2.961489490, 0.000000000, 0.000000000]],
1388 'positions 1.5': [[0.068736158, 1.392383840, -1.207543000],
1389 [0.000000000, 0.000000000, -1.207904000],
1390 [-0.034807303, -0.696435878, 0.000000000],
1391 [0.000000000, 0.000000000, 1.207904000],
1392 [0.068736158, 1.392383840, 1.207543000],
1393 [0.102581137, 2.088313342, 0.000000000],
1394 [0.096477114, 1.931999350, -2.144148000],
1395 [-0.022815407, -0.540397951, -2.144055000],
1396 [-0.086694943, -1.776497744, 0.000000000],
1397 [-0.022815407, -0.540397951, 2.144055000],
1398 [0.096477114, 1.931999350, 2.144148000],
1399 [0.153430751, 3.168579194, 0.000000000],
1400 [4.655806363, 0.124369730, 0.000000000],
1401 [4.746082606, 1.079117991, 0.000000000],
1402 [3.701861862, 0.000000000, 0.000000000]],
1403 'positions 2.0': [[0.068736158, 1.392383840, -1.207543000],
1404 [0.000000000, 0.000000000, -1.207904000],
1405 [-0.034807303, -0.696435878, 0.000000000],
1406 [0.000000000, 0.000000000, 1.207904000],
1407 [0.068736158, 1.392383840, 1.207543000],
1408 [0.102581137, 2.088313342, 0.000000000],
1409 [0.096477114, 1.931999350, -2.144148000],
1410 [-0.022815407, -0.540397951, -2.144055000],
1411 [-0.086694943, -1.776497744, 0.000000000],
1412 [-0.022815407, -0.540397951, 2.144055000],
1413 [0.096477114, 1.931999350, 2.144148000],
1414 [0.153430751, 3.168579194, 0.000000000],
1415 [5.889760317, 0.124369730, 0.000000000],
1416 [5.980036560, 1.079117991, 0.000000000],
1417 [4.935815816, 0.000000000, 0.000000000]]},
1419 'Ethene_dimer': {
1420 'description': "Complex, S22, S26, stack, dispersion bonded",
1421 'name': "Ethene_dimer",
1422 's26_number': "09",
1423 'interaction energy CC': -0.0650,
1424 'interaction energies s22x5': [-0.0295, -0.0642, -0.0351, -0.0087, -0.0013],
1425 'offset': 0.0008,
1426 'symbols': 'CCHHHHCCHHHH',
1427 'magmoms': None,
1428 'dimer atoms': [6, 6],
1429 # Optimisation level: CCSD(T)/cc-pVQZ
1430 'positions': [[-0.471925, -0.471925, -1.859111],
1431 [0.471925, 0.471925, -1.859111],
1432 [-0.872422, -0.872422, -0.936125],
1433 [0.872422, 0.872422, -0.936125],
1434 [-0.870464, -0.870464, -2.783308],
1435 [0.870464, 0.870464, -2.783308],
1436 [-0.471925, 0.471925, 1.859111],
1437 [0.471925, -0.471925, 1.859111],
1438 [-0.872422, 0.872422, 0.936125],
1439 [0.872422, -0.872422, 0.936125],
1440 [-0.870464, 0.870464, 2.783308],
1441 [0.870464, -0.870464, 2.783308]],
1442 'positions 0.9': [[0.000000000, -0.471925000, 0.471925000],
1443 [0.000000000, 0.471925000, -0.471925000],
1444 [0.922986000, -0.872422000, 0.872422000],
1445 [0.922986000, 0.872422000, -0.872422000],
1446 [-0.924197000, -0.870464000, 0.870464000],
1447 [-0.924197000, 0.870464000, -0.870464000],
1448 [3.346399800, 0.471925000, 0.471925000],
1449 [3.346399800, -0.471925000, -0.471925000],
1450 [2.423413800, 0.872422000, 0.872422000],
1451 [2.423413800, -0.872422000, -0.872422000],
1452 [4.270596800, 0.870464000, 0.870464000],
1453 [4.270596800, -0.870464000, -0.870464000]],
1454 'positions 1.0': [[0.000000000000000, -0.471925000000000, 0.471925000000000],
1455 [0.000000000000000, 0.471925000000000, -0.471925000000000],
1456 [0.922986000000000, -0.872422000000000, 0.872422000000000],
1457 [0.922986000000000, 0.872422000000000, -0.872422000000000],
1458 [-0.924197000000000, -0.870464000000000, 0.870464000000000],
1459 [-0.924197000000000, 0.870464000000000, -0.870464000000000],
1460 [3.718222000000000, 0.471925000000000, 0.471925000000000],
1461 [3.718222000000000, -0.471925000000000, -0.471925000000000],
1462 [2.795236000000000, 0.872422000000000, 0.872422000000000],
1463 [2.795236000000000, -0.872422000000000, -0.872422000000000],
1464 [4.642418999999999, 0.870464000000000, 0.870464000000000],
1465 [4.642418999999999, -0.870464000000000, -0.870464000000000]],
1466 'positions 1.2': [[0.000000000, -0.471925000, 0.471925000],
1467 [0.000000000, 0.471925000, -0.471925000],
1468 [0.922986000, -0.872422000, 0.872422000],
1469 [0.922986000, 0.872422000, -0.872422000],
1470 [-0.924197000, -0.870464000, 0.870464000],
1471 [-0.924197000, 0.870464000, -0.870464000],
1472 [4.461866400, 0.471925000, 0.471925000],
1473 [4.461866400, -0.471925000, -0.471925000],
1474 [3.538880400, 0.872422000, 0.872422000],
1475 [3.538880400, -0.872422000, -0.872422000],
1476 [5.386063400, 0.870464000, 0.870464000],
1477 [5.386063400, -0.870464000, -0.870464000]],
1478 'positions 1.5': [[0.000000000, -0.471925000, 0.471925000],
1479 [0.000000000, 0.471925000, -0.471925000],
1480 [0.922986000, -0.872422000, 0.872422000],
1481 [0.922986000, 0.872422000, -0.872422000],
1482 [-0.924197000, -0.870464000, 0.870464000],
1483 [-0.924197000, 0.870464000, -0.870464000],
1484 [5.577333000, 0.471925000, 0.471925000],
1485 [5.577333000, -0.471925000, -0.471925000],
1486 [4.654347000, 0.872422000, 0.872422000],
1487 [4.654347000, -0.872422000, -0.872422000],
1488 [6.501530000, 0.870464000, 0.870464000],
1489 [6.501530000, -0.870464000, -0.870464000]],
1490 'positions 2.0': [[0.000000000, -0.471925000, 0.471925000],
1491 [0.000000000, 0.471925000, -0.471925000],
1492 [0.922986000, -0.872422000, 0.872422000],
1493 [0.922986000, 0.872422000, -0.872422000],
1494 [-0.924197000, -0.870464000, 0.870464000],
1495 [-0.924197000, 0.870464000, -0.870464000],
1496 [7.436444000, 0.471925000, 0.471925000],
1497 [7.436444000, -0.471925000, -0.471925000],
1498 [6.513458000, 0.872422000, 0.872422000],
1499 [6.513458000, -0.872422000, -0.872422000],
1500 [8.360641000, 0.870464000, 0.870464000],
1501 [8.360641000, -0.870464000, -0.870464000]]},
1503 'Ethene-ethyne_complex': {
1504 'description': "Complex, S22, S26",
1505 'name': "Ethene-ethyne_complex",
1506 's26_number': "16",
1507 'interaction energy CC': -0.0655,
1508 'interaction energies s22x5': [-0.0507, -0.0646, -0.0468, -0.0212, -0.0065],
1509 'offset': 0.0009,
1510 'symbols': 'CCHHHHCCHH',
1511 'magmoms': None,
1512 'dimer atoms': [6, 4],
1513 # Optimisation level: CCSD(T)/cc-pVQZ
1514 'positions': [[0.000000, -0.667578, -2.124659],
1515 [0.000000, 0.667578, -2.124659],
1516 [0.923621, -1.232253, -2.126185],
1517 [-0.923621, -1.232253, -2.126185],
1518 [-0.923621, 1.232253, -2.126185],
1519 [0.923621, 1.232253, -2.126185],
1520 [0.000000, 0.000000, 2.900503],
1521 [0.000000, 0.000000, 1.693240],
1522 [0.000000, 0.000000, 0.627352],
1523 [0.000000, 0.000000, 3.963929]],
1524 'positions 0.9': [[0.000000000, -0.667578000, 0.000000000],
1525 [0.000000000, 0.667578000, 0.000000000],
1526 [-0.001526000, -1.232253000, -0.923621000],
1527 [-0.001526000, -1.232253000, 0.923621000],
1528 [-0.001526000, 1.232253000, 0.923621000],
1529 [-0.001526000, 1.232253000, -0.923621000],
1530 [4.749960900, 0.000000000, 0.000000000],
1531 [3.542697900, 0.000000000, 0.000000000],
1532 [2.476809900, 0.000000000, 0.000000000],
1533 [5.813386900, 0.000000000, 0.000000000]],
1534 'positions 1.0': [[0.000000000000000, -0.667578000000000, 0.000000000000000],
1535 [0.000000000000000, 0.667578000000000, 0.000000000000000],
1536 [-0.001526000000000, -1.232253000000000, -0.923621000000000],
1537 [-0.001526000000000, -1.232253000000000, 0.923621000000000],
1538 [-0.001526000000000, 1.232253000000000, 0.923621000000000],
1539 [-0.001526000000000, 1.232253000000000, -0.923621000000000],
1540 [5.025162000000000, 0.000000000000000, 0.000000000000000],
1541 [3.817899000000000, 0.000000000000000, 0.000000000000000],
1542 [2.752011000000000, 0.000000000000000, 0.000000000000000],
1543 [6.088588000000001, 0.000000000000000, 0.000000000000000]],
1544 'positions 1.2': [[0.000000000, -0.667578000, 0.000000000],
1545 [0.000000000, 0.667578000, 0.000000000],
1546 [-0.001526000, -1.232253000, -0.923621000],
1547 [-0.001526000, -1.232253000, 0.923621000],
1548 [-0.001526000, 1.232253000, 0.923621000],
1549 [-0.001526000, 1.232253000, -0.923621000],
1550 [5.575564200, 0.000000000, 0.000000000],
1551 [4.368301200, 0.000000000, 0.000000000],
1552 [3.302413200, 0.000000000, 0.000000000],
1553 [6.638990200, 0.000000000, 0.000000000]],
1554 'positions 1.5': [[0.000000000, -0.667578000, 0.000000000],
1555 [0.000000000, 0.667578000, 0.000000000],
1556 [-0.001526000, -1.232253000, -0.923621000],
1557 [-0.001526000, -1.232253000, 0.923621000],
1558 [-0.001526000, 1.232253000, 0.923621000],
1559 [-0.001526000, 1.232253000, -0.923621000],
1560 [6.401167500, 0.000000000, 0.000000000],
1561 [5.193904500, 0.000000000, 0.000000000],
1562 [4.128016500, 0.000000000, 0.000000000],
1563 [7.464593500, 0.000000000, 0.000000000]],
1564 'positions 2.0': [[0.000000000, -0.667578000, 0.000000000],
1565 [0.000000000, 0.667578000, 0.000000000],
1566 [-0.001526000, -1.232253000, -0.923621000],
1567 [-0.001526000, -1.232253000, 0.923621000],
1568 [-0.001526000, 1.232253000, 0.923621000],
1569 [-0.001526000, 1.232253000, -0.923621000],
1570 [7.777173000, 0.000000000, 0.000000000],
1571 [6.569910000, 0.000000000, 0.000000000],
1572 [5.504022000, 0.000000000, 0.000000000],
1573 [8.840599000, 0.000000000, 0.000000000]]},
1575 'Formamide_dimer': {
1576 'description': "Complex, S22, S26, 2 h-bonds, double h-bond",
1577 'name': "Formamide_dimer",
1578 's26_number': "04",
1579 'interaction energy CC': -0.6990,
1580 'interaction energies s22x5': [-0.6132, -0.6917, -0.5811, -0.3512, -0.1522],
1581 'offset': 0.0073,
1582 'symbols': 'CONHHHCONHHH',
1583 'magmoms': None,
1584 'dimer atoms': [6, 6],
1585 # Optimisation level: MP2/cc-pVTZ
1586 'positions': [[-2.018649, 0.052883, 0.000000],
1587 [-1.452200, 1.143634, 0.000000],
1588 [-1.407770, -1.142484, 0.000000],
1589 [-1.964596, -1.977036, 0.000000],
1590 [-0.387244, -1.207782, 0.000000],
1591 [-3.117061, -0.013701, 0.000000],
1592 [2.018649, -0.052883, 0.000000],
1593 [1.452200, -1.143634, 0.000000],
1594 [1.407770, 1.142484, 0.000000],
1595 [1.964596, 1.977036, 0.000000],
1596 [0.387244, 1.207782, 0.000000],
1597 [3.117061, 0.013701, 0.000000]],
1598 'positions 0.9': [[-0.604120150, -1.070346233, 0.000000000],
1599 [0.000000000, 0.000000000, 0.000000000],
1600 [-0.035273679, -2.286277608, 0.000000000],
1601 [-0.620847527, -3.100915874, 0.000000000],
1602 [0.982356530, -2.387103713, 0.000000000],
1603 [-1.704185444, -1.098607493, 0.000000000],
1604 [3.242982655, -1.316757480, 0.000000000],
1605 [2.638862505, -2.387103713, 0.000000000],
1606 [2.674136184, -0.100826104, 0.000000000],
1607 [3.259710032, 0.713812161, 0.000000000],
1608 [1.656505975, 0.000000000, 0.000000000],
1609 [4.343047949, -1.288496220, 0.000000000]],
1610 'positions 1.0': [[-0.604120150000000, -1.070346233000000, 0.000000000000000],
1611 [0.000000000000000, 0.000000000000000, 0.000000000000000],
1612 [-0.035273679000000, -2.286277608000000, 0.000000000000000],
1613 [-0.620847527000000, -3.100915874000000, 0.000000000000000],
1614 [0.982356530000000, -2.387103713000000, 0.000000000000000],
1615 [-1.704185444000000, -1.098607493000000, 0.000000000000000],
1616 [3.427038874545455, -1.316757480000000, 0.000000000000000],
1617 [2.822918724545455, -2.387103713000000, 0.000000000000000],
1618 [2.858192403545455, -0.100826104000000, 0.000000000000000],
1619 [3.443766251545455, 0.713812161000000, 0.000000000000000],
1620 [1.840562194545454, 0.000000000000000, 0.000000000000000],
1621 [4.527104168545454, -1.288496220000000, 0.000000000000000]],
1622 'positions 1.2': [[-0.604120150, -1.070346233, 0.000000000],
1623 [0.000000000, 0.000000000, 0.000000000],
1624 [-0.035273679, -2.286277608, 0.000000000],
1625 [-0.620847527, -3.100915874, 0.000000000],
1626 [0.982356530, -2.387103713, 0.000000000],
1627 [-1.704185444, -1.098607493, 0.000000000],
1628 [3.795151314, -1.316757480, 0.000000000],
1629 [3.191031164, -2.387103713, 0.000000000],
1630 [3.226304843, -0.100826104, 0.000000000],
1631 [3.811878691, 0.713812161, 0.000000000],
1632 [2.208674634, 0.000000000, 0.000000000],
1633 [4.895216608, -1.288496220, 0.000000000]],
1634 'positions 1.5': [[-0.604120150, -1.070346233, 0.000000000],
1635 [0.000000000, 0.000000000, 0.000000000],
1636 [-0.035273679, -2.286277608, 0.000000000],
1637 [-0.620847527, -3.100915874, 0.000000000],
1638 [0.982356530, -2.387103713, 0.000000000],
1639 [-1.704185444, -1.098607493, 0.000000000],
1640 [4.347319973, -1.316757480, 0.000000000],
1641 [3.743199823, -2.387103713, 0.000000000],
1642 [3.778473502, -0.100826104, 0.000000000],
1643 [4.364047350, 0.713812161, 0.000000000],
1644 [2.760843293, 0.000000000, 0.000000000],
1645 [5.447385267, -1.288496220, 0.000000000]],
1646 'positions 2.0': [[-0.604120150, -1.070346233, 0.000000000],
1647 [0.000000000, 0.000000000, 0.000000000],
1648 [-0.035273679, -2.286277608, 0.000000000],
1649 [-0.620847527, -3.100915874, 0.000000000],
1650 [0.982356530, -2.387103713, 0.000000000],
1651 [-1.704185444, -1.098607493, 0.000000000],
1652 [5.267601070, -1.316757480, 0.000000000],
1653 [4.663480920, -2.387103713, 0.000000000],
1654 [4.698754599, -0.100826104, 0.000000000],
1655 [5.284328447, 0.713812161, 0.000000000],
1656 [3.681124390, 0.000000000, 0.000000000],
1657 [6.367666364, -1.288496220, 0.000000000]]},
1659 'Formic_acid_dimer': {
1660 'description': "Complex, S22, S26, 2 h-bonds, double h-bond",
1661 'name': "Formic_acid_dimer",
1662 's26_number': "03",
1663 'interaction energy CC': -0.8152,
1664 'interaction energies s22x5': [-0.7086, -0.8061, -0.6773, -0.4007, -0.1574],
1665 'offset': 0.0091,
1666 'symbols': 'COOHHCOOHH',
1667 'magmoms': None,
1668 'dimer atoms': [5, 5],
1669 # Optimisation level: CCSD(T)/cc-pVTZ
1670 'positions': [[-1.888896, -0.179692, 0.000000],
1671 [-1.493280, 1.073689, 0.000000],
1672 [-1.170435, -1.166590, 0.000000],
1673 [-2.979488, -0.258829, 0.000000],
1674 [-0.498833, 1.107195, 0.000000],
1675 [1.888896, 0.179692, 0.000000],
1676 [1.493280, -1.073689, 0.000000],
1677 [1.170435, 1.166590, 0.000000],
1678 [2.979488, 0.258829, 0.000000],
1679 [0.498833, -1.107195, 0.000000]],
1680 'positions 0.9': [[-1.434944263, -1.236643950, 0.000000000],
1681 [-0.995009531, 0.001876693, 0.000000000],
1682 [-0.752030700, -2.248465543, 0.000000000],
1683 [-2.527660580, -1.276950582, 0.000000000],
1684 [0.000000000, 0.000000000, 0.000000000],
1685 [2.186205474, -1.011821594, 0.000000000],
1686 [1.746270742, -2.250342236, 0.000000000],
1687 [1.503291911, 0.000000000, 0.000000000],
1688 [3.278921791, -0.971514961, 0.000000000],
1689 [0.751261211, -2.248465543, 0.000000000]],
1690 'positions 1.0': [[-1.434944263000000, -1.236643950000000, 0.000000000000000],
1691 [-0.995009531000000, 0.001876693000000, 0.000000000000000],
1692 [-0.752030700000000, -2.248465543000000, 0.000000000000000],
1693 [-2.527660580000000, -1.276950582000000, 0.000000000000000],
1694 [0.000000000000000, 0.000000000000000, 0.000000000000000],
1695 [2.353237908636364, -1.011821594000000, 0.000000000000000],
1696 [1.913303176636364, -2.250342236000000, 0.000000000000000],
1697 [1.670324345636364, 0.000000000000000, 0.000000000000000],
1698 [3.445954225636364, -0.971514961000000, 0.000000000000000],
1699 [0.918293645636364, -2.248465543000000, 0.000000000000000]],
1700 'positions 1.2': [[-1.434944263, -1.236643950, 0.000000000],
1701 [-0.995009531, 0.001876693, 0.000000000],
1702 [-0.752030700, -2.248465543, 0.000000000],
1703 [-2.527660580, -1.276950582, 0.000000000],
1704 [0.000000000, 0.000000000, 0.000000000],
1705 [2.687302778, -1.011821594, 0.000000000],
1706 [2.247368046, -2.250342236, 0.000000000],
1707 [2.004389215, 0.000000000, 0.000000000],
1708 [3.780019095, -0.971514961, 0.000000000],
1709 [1.252358515, -2.248465543, 0.000000000]],
1710 'positions 1.5': [[-1.434944263, -1.236643950, 0.000000000],
1711 [-0.995009531, 0.001876693, 0.000000000],
1712 [-0.752030700, -2.248465543, 0.000000000],
1713 [-2.527660580, -1.276950582, 0.000000000],
1714 [0.000000000, 0.000000000, 0.000000000],
1715 [3.188400082, -1.011821594, 0.000000000],
1716 [2.748465350, -2.250342236, 0.000000000],
1717 [2.505486519, 0.000000000, 0.000000000],
1718 [4.281116399, -0.971514961, 0.000000000],
1719 [1.753455819, -2.248465543, 0.000000000]],
1720 'positions 2.0': [[-1.434944263, -1.236643950, 0.000000000],
1721 [-0.995009531, 0.001876693, 0.000000000],
1722 [-0.752030700, -2.248465543, 0.000000000],
1723 [-2.527660580, -1.276950582, 0.000000000],
1724 [0.000000000, 0.000000000, 0.000000000],
1725 [4.023562255, -1.011821594, 0.000000000],
1726 [3.583627523, -2.250342236, 0.000000000],
1727 [3.340648692, 0.000000000, 0.000000000],
1728 [5.116278572, -0.971514961, 0.000000000],
1729 [2.588617992, -2.248465543, 0.000000000]]},
1731 'Indole-benzene_complex_stack': {
1732 'description': "Complex, S22, S26, stack, dispersion bonded",
1733 'name': "Indole-benzene_complex_stack",
1734 's26_number': "14",
1735 'interaction energy CC': -0.1990,
1736 'interaction energies s22x5': [-0.0924, -0.2246, -0.1565, -0.0468, -0.0043],
1737 'offset': -0.0256,
1738 'symbols': 'CCCCCCHHHHHHHCCHCCHCNCCHCHHH',
1739 'magmoms': None,
1740 'dimer atoms': [12, 16],
1741 # Optimisation level: MP2/cc-pVTZ
1742 'positions': [[-0.0210742, 1.5318615, -1.3639345],
1743 [-1.2746794, 0.9741030, -1.6074097],
1744 [-1.3783055, -0.2256981, -2.3084154],
1745 [-0.2289426, -0.8664053, -2.7687944],
1746 [1.0247882, -0.3035171, -2.5312410],
1747 [1.1289996, 0.8966787, -1.8299830],
1748 [0.0600740, 2.4565627, -0.8093957],
1749 [-2.1651002, 1.4654521, -1.2405676],
1750 [-2.3509735, -0.6616122, -2.4926698],
1751 [-0.3103419, -1.7955762, -3.3172704],
1752 [1.9165847, -0.7940845, -2.8993942],
1753 [2.1000347, 1.3326757, -1.6400420],
1754 [-2.9417647, 0.8953834, 2.2239054],
1755 [-2.0220674, 0.4258540, 1.9013549],
1756 [-0.8149418, 1.0740453, 2.1066982],
1757 [-0.7851529, 2.0443812, 2.5856086],
1758 [0.3704286, 0.4492852, 1.6847458],
1759 [1.7508619, 0.8038935, 1.7194004],
1760 [2.1870108, 1.6998281, 2.1275903],
1761 [2.4451359, -0.2310742, 1.1353313],
1762 [1.5646462, -1.2137812, 0.7555384],
1763 [0.2861214, -0.8269486, 1.0618752],
1764 [-0.9284667, -1.4853121, 0.8606937],
1765 [-0.9729200, -2.4554847, 0.3834013],
1766 [-2.0792848, -0.8417668, 1.2876443],
1767 [-3.0389974, -1.3203846, 1.1468400],
1768 [1.8075741, -2.0366963, 0.2333038],
1769 [3.5028794, -0.3485344, 0.969523]],
1770 'positions 0.9': [[0.000000000, 0.000000000, 0.000000000],
1771 [-0.044485647, -1.177978626, 0.743160105],
1772 [-0.010824638, -2.411208517, 0.095333145],
1773 [0.064150773, -2.466933785, -1.295623602],
1774 [0.100950904, -1.287437054, -2.038959973],
1775 [0.067356799, -0.053500209, -1.391376263],
1776 [-0.013797739, 0.956881587, 0.503348328],
1777 [-0.091346970, -1.134458005, 1.822398921],
1778 [-0.039754009, -3.325680275, 0.672358669],
1779 [0.085389531, -3.424849020, -1.798373823],
1780 [0.146442780, -1.330172544, -3.119514770],
1781 [0.100852832, 0.862456237, -1.964945566],
1782 [2.717766027, -0.578056849, 3.494904751],
1783 [2.793508398, -0.571969873, 2.415753956],
1784 [2.753054336, 0.633650134, 1.734349558],
1785 [2.645935858, 1.567038531, 2.272036098],
1786 [2.855804852, 0.624347564, 0.333339655],
1787 [2.845637545, 1.633662034, -0.673499279],
1788 [2.762013625, 2.698030593, -0.533251753],
1789 [2.976224608, 0.992808148, -1.884517470],
1790 [3.081930238, -0.360086596, -1.675422891],
1791 [2.997750328, -0.624347564, -0.333339655],
1792 [3.046288127, -1.839842986, 0.351754941],
1793 [3.153106953, -2.780217935, -0.172940228],
1794 [2.941516868, -1.796211682, 1.733036170],
1795 [2.973148444, -2.718261443, 2.297634930],
1796 [3.103876306, -1.056446212, -2.398978775],
1797 [3.012441631, 1.398036276, -2.881807744]],
1798 'positions 1.0': [[0.000000000000000, 0.000000000000000, 0.000000000000000],
1799 [-0.044485647000000, -1.177978626000000, 0.743160105000000],
1800 [-0.010824638000000, -2.411208517000000, 0.095333145000000],
1801 [0.064150773000000, -2.466933785000000, -1.295623602000000],
1802 [0.100950904000000, -1.287437054000000, -2.038959973000000],
1803 [0.067356799000000, -0.053500209000000, -1.391376263000000],
1804 [-0.013797739000000, 0.956881587000000, 0.503348328000000],
1805 [-0.091346970000000, -1.134458005000000, 1.822398921000000],
1806 [-0.039754009000000, -3.325680275000000, 0.672358669000000],
1807 [0.085389531000000, -3.424849020000000, -1.798373823000000],
1808 [0.146442780000000, -1.330172544000000, -3.119514770000000],
1809 [0.100852832000000, 0.862456237000000, -1.964945566000000],
1810 [3.042963537000000, -0.578056849000000, 3.494904751000000],
1811 [3.118705908000000, -0.571969873000000, 2.415753956000000],
1812 [3.078251846000000, 0.633650134000000, 1.734349558000000],
1813 [2.971133368000000, 1.567038531000000, 2.272036098000000],
1814 [3.181002362000000, 0.624347564000000, 0.333339655000000],
1815 [3.170835055000000, 1.633662034000000, -0.673499279000000],
1816 [3.087211135000000, 2.698030593000000, -0.533251753000000],
1817 [3.301422118000000, 0.992808148000000, -1.884517470000000],
1818 [3.407127748000000, -0.360086596000000, -1.675422891000000],
1819 [3.322947838000000, -0.624347564000000, -0.333339655000000],
1820 [3.371485637000000, -1.839842986000000, 0.351754941000000],
1821 [3.478304463000000, -2.780217935000000, -0.172940228000000],
1822 [3.266714378000000, -1.796211682000000, 1.733036170000000],
1823 [3.298345954000000, -2.718261443000000, 2.297634930000000],
1824 [3.429073816000000, -1.056446212000000, -2.398978775000000],
1825 [3.337639141000000, 1.398036276000000, -2.881807744000000]],
1826 'positions 1.2': [[0.000000000, 0.000000000, 0.000000000],
1827 [-0.044485647, -1.177978626, 0.743160105],
1828 [-0.010824638, -2.411208517, 0.095333145],
1829 [0.064150773, -2.466933785, -1.295623602],
1830 [0.100950904, -1.287437054, -2.038959973],
1831 [0.067356799, -0.053500209, -1.391376263],
1832 [-0.013797739, 0.956881587, 0.503348328],
1833 [-0.091346970, -1.134458005, 1.822398921],
1834 [-0.039754009, -3.325680275, 0.672358669],
1835 [0.085389531, -3.424849020, -1.798373823],
1836 [0.146442780, -1.330172544, -3.119514770],
1837 [0.100852832, 0.862456237, -1.964945566],
1838 [3.693358557, -0.578056849, 3.494904751],
1839 [3.769100928, -0.571969873, 2.415753956],
1840 [3.728646866, 0.633650134, 1.734349558],
1841 [3.621528388, 1.567038531, 2.272036098],
1842 [3.831397382, 0.624347564, 0.333339655],
1843 [3.821230075, 1.633662034, -0.673499279],
1844 [3.737606155, 2.698030593, -0.533251753],
1845 [3.951817138, 0.992808148, -1.884517470],
1846 [4.057522768, -0.360086596, -1.675422891],
1847 [3.973342858, -0.624347564, -0.333339655],
1848 [4.021880657, -1.839842986, 0.351754941],
1849 [4.128699483, -2.780217935, -0.172940228],
1850 [3.917109398, -1.796211682, 1.733036170],
1851 [3.948740974, -2.718261443, 2.297634930],
1852 [4.079468836, -1.056446212, -2.398978775],
1853 [3.988034161, 1.398036276, -2.881807744]],
1854 'positions 1.5': [[0.000000000, 0.000000000, 0.000000000],
1855 [-0.044485647, -1.177978626, 0.743160105],
1856 [-0.010824638, -2.411208517, 0.095333145],
1857 [0.064150773, -2.466933785, -1.295623602],
1858 [0.100950904, -1.287437054, -2.038959973],
1859 [0.067356799, -0.053500209, -1.391376263],
1860 [-0.013797739, 0.956881587, 0.503348328],
1861 [-0.091346970, -1.134458005, 1.822398921],
1862 [-0.039754009, -3.325680275, 0.672358669],
1863 [0.085389531, -3.424849020, -1.798373823],
1864 [0.146442780, -1.330172544, -3.119514770],
1865 [0.100852832, 0.862456237, -1.964945566],
1866 [4.668951087, -0.578056849, 3.494904751],
1867 [4.744693458, -0.571969873, 2.415753956],
1868 [4.704239396, 0.633650134, 1.734349558],
1869 [4.597120918, 1.567038531, 2.272036098],
1870 [4.806989912, 0.624347564, 0.333339655],
1871 [4.796822605, 1.633662034, -0.673499279],
1872 [4.713198685, 2.698030593, -0.533251753],
1873 [4.927409668, 0.992808148, -1.884517470],
1874 [5.033115298, -0.360086596, -1.675422891],
1875 [4.948935388, -0.624347564, -0.333339655],
1876 [4.997473187, -1.839842986, 0.351754941],
1877 [5.104292013, -2.780217935, -0.172940228],
1878 [4.892701928, -1.796211682, 1.733036170],
1879 [4.924333504, -2.718261443, 2.297634930],
1880 [5.055061366, -1.056446212, -2.398978775],
1881 [4.963626691, 1.398036276, -2.881807744]],
1882 'positions 2.0': [[0.000000000, 0.000000000, 0.000000000],
1883 [-0.044485647, -1.177978626, 0.743160105],
1884 [-0.010824638, -2.411208517, 0.095333145],
1885 [0.064150773, -2.466933785, -1.295623602],
1886 [0.100950904, -1.287437054, -2.038959973],
1887 [0.067356799, -0.053500209, -1.391376263],
1888 [-0.013797739, 0.956881587, 0.503348328],
1889 [-0.091346970, -1.134458005, 1.822398921],
1890 [-0.039754009, -3.325680275, 0.672358669],
1891 [0.085389531, -3.424849020, -1.798373823],
1892 [0.146442780, -1.330172544, -3.119514770],
1893 [0.100852832, 0.862456237, -1.964945566],
1894 [6.294938637, -0.578056849, 3.494904751],
1895 [6.370681008, -0.571969873, 2.415753956],
1896 [6.330226946, 0.633650134, 1.734349558],
1897 [6.223108468, 1.567038531, 2.272036098],
1898 [6.432977462, 0.624347564, 0.333339655],
1899 [6.422810155, 1.633662034, -0.673499279],
1900 [6.339186235, 2.698030593, -0.533251753],
1901 [6.553397218, 0.992808148, -1.884517470],
1902 [6.659102848, -0.360086596, -1.675422891],
1903 [6.574922938, -0.624347564, -0.333339655],
1904 [6.623460737, -1.839842986, 0.351754941],
1905 [6.730279563, -2.780217935, -0.172940228],
1906 [6.518689478, -1.796211682, 1.733036170],
1907 [6.550321054, -2.718261443, 2.297634930],
1908 [6.681048916, -1.056446212, -2.398978775],
1909 [6.589614241, 1.398036276, -2.881807744]]},
1911 'Indole-benzene_T-shape_complex': {
1912 'description': "Complex, S22, S26",
1913 'name': "Indole-benzene_T-shape_complex",
1914 's26_number': "21",
1915 'interaction energy CC': -0.2437,
1916 'interaction energies s22x5': [-0.2164, -0.2489, -0.2116, -0.1214, -0.0477],
1917 'offset': -0.0052,
1918 'symbols': 'CCCCCCHHHHHHHNCCCCCCCCHHHHHH',
1919 'magmoms': None,
1920 'dimer atoms': [12, 16],
1921 # Optimisation level: MP2/cc-pVTZ
1922 'positions': [[2.5118997, 1.6250148, 0.0000000],
1923 [2.7130094, 0.9578537, -1.2082918],
1924 [3.1177821, -0.3767436, -1.2083647],
1925 [3.3213848, -1.0437307, 0.0000000],
1926 [3.1177821, -0.3767436, 1.2083647],
1927 [2.7130094, 0.9578537, 1.2082918],
1928 [2.2024038, 2.6611358, 0.0000000],
1929 [2.5511760, 1.4736908, -2.1445900],
1930 [3.2702999, -0.8951406, -2.1448379],
1931 [3.6368139, -2.0781521, 0.0000000],
1932 [3.2702999, -0.8951406, 2.1448379],
1933 [2.5511760, 1.4736908, 2.1445900],
1934 [0.8065245, -0.4358866, 0.0000000],
1935 [-0.1442408, -0.7686927, 0.0000000],
1936 [-0.5161122, -2.0893220, 0.0000000],
1937 [-1.8898755, -2.1814495, 0.0000000],
1938 [-2.3932317, -0.8470830, 0.0000000],
1939 [-1.2640653, 0.0195887, 0.0000000],
1940 [-1.3896004, 1.4117668, 0.0000000],
1941 [-2.6726501, 1.9366450, 0.0000000],
1942 [-3.8054511, 1.0974790, 0.0000000],
1943 [-3.6798167, -0.2817209, 0.0000000],
1944 [0.2310024, -2.8653173, 0.0000000],
1945 [-2.4585759, -3.0956052, 0.0000000],
1946 [-0.5188733, 2.0539520, 0.0000000],
1947 [-2.8077570, 3.0097859, 0.0000000],
1948 [-4.7905991, 1.5439372, 0.0000000],
1949 [-4.5580187, -0.9142916, 0.0000000]],
1950 'positions 0.9': [[-0.052652077, -1.393225783, 0.000000000],
1951 [-0.025543347, -0.696940104, -1.208292000],
1952 [0.026348254, 0.696724226, -1.208365000],
1953 [0.051042263, 1.393657541, 0.000000000],
1954 [0.026348254, 0.696724226, 1.208365000],
1955 [-0.025543347, -0.696940104, 1.208292000],
1956 [-0.097430661, -2.473655966, 0.000000000],
1957 [-0.040509756, -1.237360068, -2.144590000],
1958 [0.050955575, 1.236531293, -2.144838000],
1959 [0.089657645, 2.474412421, 0.000000000],
1960 [0.050955575, 1.236531293, 2.144838000],
1961 [-0.040509756, -1.237360068, 2.144590000],
1962 [2.007797424, 0.000000000, 0.000000000],
1963 [3.015114828, 0.005056388, 0.000000000],
1964 [3.796769012, 1.132604937, 0.000000000],
1965 [5.125653739, 0.772354616, 0.000000000],
1966 [5.167047225, -0.653193161, 0.000000000],
1967 [3.817202589, -1.104920876, 0.000000000],
1968 [3.482542920, -2.462094972, 0.000000000],
1969 [4.524735226, -3.376178892, 0.000000000],
1970 [5.869058665, -2.951641292, 0.000000000],
1971 [6.199398544, -1.606705567, 0.000000000],
1972 [3.343074787, 2.109594763, 0.000000000],
1973 [5.961043541, 1.451489921, 0.000000000],
1974 [2.450153978, -2.785730808, 0.000000000],
1975 [4.303017780, -4.434822780, 0.000000000],
1976 [6.655123584, -3.694570139, 0.000000000],
1977 [7.235724321, -1.294593877, 0.000000000]],
1978 'positions 1.0': [[-0.052652077000000, -1.393225783000000, 0.000000000000000],
1979 [-0.025543347000000, -0.696940104000000, -1.208292000000000],
1980 [0.026348254000000, 0.696724226000000, -1.208365000000000],
1981 [0.051042263000000, 1.393657541000000, 0.000000000000000],
1982 [0.026348254000000, 0.696724226000000, 1.208365000000000],
1983 [-0.025543347000000, -0.696940104000000, 1.208292000000000],
1984 [-0.097430661000000, -2.473655966000000, 0.000000000000000],
1985 [-0.040509756000000, -1.237360068000000, -2.144590000000000],
1986 [0.050955575000000, 1.236531293000000, -2.144838000000000],
1987 [0.089657645000000, 2.474412421000000, 0.000000000000000],
1988 [0.050955575000000, 1.236531293000000, 2.144838000000000],
1989 [-0.040509756000000, -1.237360068000000, 2.144590000000000],
1990 [2.230886026727273, 0.000000000000000, 0.000000000000000],
1991 [3.238203430727273, 0.005056388000000, 0.000000000000000],
1992 [4.019857614727273, 1.132604937000000, 0.000000000000000],
1993 [5.348742341727273, 0.772354616000000, 0.000000000000000],
1994 [5.390135827727273, -0.653193161000000, 0.000000000000000],
1995 [4.040291191727273, -1.104920876000000, 0.000000000000000],
1996 [3.705631522727273, -2.462094972000000, 0.000000000000000],
1997 [4.747823828727273, -3.376178892000000, 0.000000000000000],
1998 [6.092147267727273, -2.951641292000000, 0.000000000000000],
1999 [6.422487146727273, -1.606705567000000, 0.000000000000000],
2000 [3.566163389727273, 2.109594763000000, 0.000000000000000],
2001 [6.184132143727273, 1.451489921000000, 0.000000000000000],
2002 [2.673242580727273, -2.785730808000000, 0.000000000000000],
2003 [4.526106382727273, -4.434822780000000, 0.000000000000000],
2004 [6.878212186727272, -3.694570139000000, 0.000000000000000],
2005 [7.458812923727273, -1.294593877000000, 0.000000000000000]],
2006 'positions 1.2': [[-0.052652077, -1.393225783, 0.000000000],
2007 [-0.025543347, -0.696940104, -1.208292000],
2008 [0.026348254, 0.696724226, -1.208365000],
2009 [0.051042263, 1.393657541, 0.000000000],
2010 [0.026348254, 0.696724226, 1.208365000],
2011 [-0.025543347, -0.696940104, 1.208292000],
2012 [-0.097430661, -2.473655966, 0.000000000],
2013 [-0.040509756, -1.237360068, -2.144590000],
2014 [0.050955575, 1.236531293, -2.144838000],
2015 [0.089657645, 2.474412421, 0.000000000],
2016 [0.050955575, 1.236531293, 2.144838000],
2017 [-0.040509756, -1.237360068, 2.144590000],
2018 [2.677063232, 0.000000000, 0.000000000],
2019 [3.684380636, 0.005056388, 0.000000000],
2020 [4.466034820, 1.132604937, 0.000000000],
2021 [5.794919547, 0.772354616, 0.000000000],
2022 [5.836313033, -0.653193161, 0.000000000],
2023 [4.486468397, -1.104920876, 0.000000000],
2024 [4.151808728, -2.462094972, 0.000000000],
2025 [5.194001034, -3.376178892, 0.000000000],
2026 [6.538324473, -2.951641292, 0.000000000],
2027 [6.868664352, -1.606705567, 0.000000000],
2028 [4.012340595, 2.109594763, 0.000000000],
2029 [6.630309349, 1.451489921, 0.000000000],
2030 [3.119419786, -2.785730808, 0.000000000],
2031 [4.972283588, -4.434822780, 0.000000000],
2032 [7.324389392, -3.694570139, 0.000000000],
2033 [7.904990129, -1.294593877, 0.000000000]],
2034 'positions 1.5': [[-0.052652077, -1.393225783, 0.000000000],
2035 [-0.025543347, -0.696940104, -1.208292000],
2036 [0.026348254, 0.696724226, -1.208365000],
2037 [0.051042263, 1.393657541, 0.000000000],
2038 [0.026348254, 0.696724226, 1.208365000],
2039 [-0.025543347, -0.696940104, 1.208292000],
2040 [-0.097430661, -2.473655966, 0.000000000],
2041 [-0.040509756, -1.237360068, -2.144590000],
2042 [0.050955575, 1.236531293, -2.144838000],
2043 [0.089657645, 2.474412421, 0.000000000],
2044 [0.050955575, 1.236531293, 2.144838000],
2045 [-0.040509756, -1.237360068, 2.144590000],
2046 [3.346329040, 0.000000000, 0.000000000],
2047 [4.353646444, 0.005056388, 0.000000000],
2048 [5.135300628, 1.132604937, 0.000000000],
2049 [6.464185355, 0.772354616, 0.000000000],
2050 [6.505578841, -0.653193161, 0.000000000],
2051 [5.155734205, -1.104920876, 0.000000000],
2052 [4.821074536, -2.462094972, 0.000000000],
2053 [5.863266842, -3.376178892, 0.000000000],
2054 [7.207590281, -2.951641292, 0.000000000],
2055 [7.537930160, -1.606705567, 0.000000000],
2056 [4.681606403, 2.109594763, 0.000000000],
2057 [7.299575157, 1.451489921, 0.000000000],
2058 [3.788685594, -2.785730808, 0.000000000],
2059 [5.641549396, -4.434822780, 0.000000000],
2060 [7.993655200, -3.694570139, 0.000000000],
2061 [8.574255937, -1.294593877, 0.000000000]],
2062 'positions 2.0': [[-0.052652077, -1.393225783, 0.000000000],
2063 [-0.025543347, -0.696940104, -1.208292000],
2064 [0.026348254, 0.696724226, -1.208365000],
2065 [0.051042263, 1.393657541, 0.000000000],
2066 [0.026348254, 0.696724226, 1.208365000],
2067 [-0.025543347, -0.696940104, 1.208292000],
2068 [-0.097430661, -2.473655966, 0.000000000],
2069 [-0.040509756, -1.237360068, -2.144590000],
2070 [0.050955575, 1.236531293, -2.144838000],
2071 [0.089657645, 2.474412421, 0.000000000],
2072 [0.050955575, 1.236531293, 2.144838000],
2073 [-0.040509756, -1.237360068, 2.144590000],
2074 [4.461772054, 0.000000000, 0.000000000],
2075 [5.469089458, 0.005056388, 0.000000000],
2076 [6.250743642, 1.132604937, 0.000000000],
2077 [7.579628369, 0.772354616, 0.000000000],
2078 [7.621021855, -0.653193161, 0.000000000],
2079 [6.271177219, -1.104920876, 0.000000000],
2080 [5.936517550, -2.462094972, 0.000000000],
2081 [6.978709856, -3.376178892, 0.000000000],
2082 [8.323033295, -2.951641292, 0.000000000],
2083 [8.653373174, -1.606705567, 0.000000000],
2084 [5.797049417, 2.109594763, 0.000000000],
2085 [8.415018171, 1.451489921, 0.000000000],
2086 [4.904128608, -2.785730808, 0.000000000],
2087 [6.756992410, -4.434822780, 0.000000000],
2088 [9.109098214, -3.694570139, 0.000000000],
2089 [9.689698951, -1.294593877, 0.000000000]]},
2091 'Methane_dimer': {
2092 'description': "Complex, S22, S26, dispersion bonded",
2093 'name': "Methane_dimer",
2094 's26_number': "08",
2095 'interaction energy CC': -0.0230,
2096 'interaction energies s22x5': [-0.0147, -0.0230, -0.0108, -0.0026, -0.0004],
2097 'offset': 0.0000,
2098 'symbols': 'CHHHHCHHHH',
2099 'magmoms': None,
2100 'dimer atoms': [5, 5],
2101 # Optimisation level: CCSD(T)/cc-pVTZ
2102 'positions': [[0.000000, -0.000140, 1.859161],
2103 [-0.888551, 0.513060, 1.494685],
2104 [0.888551, 0.513060, 1.494685],
2105 [0.000000, -1.026339, 1.494868],
2106 [0.000000, 0.000089, 2.948284],
2107 [0.000000, 0.000140, -1.859161],
2108 [0.000000, -0.000089, -2.948284],
2109 [-0.888551, -0.513060, -1.494685],
2110 [0.888551, -0.513060, -1.494685],
2111 [0.000000, 1.026339, -1.494868]],
2112 'positions 0.9': [[0.000000000, 0.000000000, 0.000000000],
2113 [0.364514644, 0.513239461, -0.888512354],
2114 [0.364514644, 0.513105641, 0.888589641],
2115 [0.364215723, -1.026226426, -0.000077278],
2116 [-1.089122980, 0.000311014, 0.000000023],
2117 [3.346489810, 0.000000000, 0.000000000],
2118 [4.435612789, -0.000311014, -0.000000023],
2119 [2.981975165, -0.513105641, -0.888589641],
2120 [2.981975165, -0.513239461, 0.888512354],
2121 [2.982274086, 1.026226426, 0.000077278]],
2122 'positions 1.0': [[0.000000000000000, 0.000000000000000, 0.000000000000000],
2123 [0.364514644000000, 0.513239461000000, -0.888512354000000],
2124 [0.364514644000000, 0.513105641000000, 0.888589641000000],
2125 [0.364215723000000, -1.026226426000000, -0.000077278000000],
2126 [-1.089122980000000, 0.000311014000000, 0.000000023000000],
2127 [3.718322011090909, 0.000000000000000, 0.000000000000000],
2128 [4.807444990090909, -0.000311014000000, -0.000000023000000],
2129 [3.353807366090909, -0.513105641000000, -0.888589641000000],
2130 [3.353807366090909, -0.513239461000000, 0.888512354000000],
2131 [3.354106287090909, 1.026226426000000, 0.000077278000000]],
2132 'positions 1.2': [[0.000000000, 0.000000000, 0.000000000],
2133 [0.364514644, 0.513239461, -0.888512354],
2134 [0.364514644, 0.513105641, 0.888589641],
2135 [0.364215723, -1.026226426, -0.000077278],
2136 [-1.089122980, 0.000311014, 0.000000023],
2137 [4.461986413, 0.000000000, 0.000000000],
2138 [5.551109392, -0.000311014, -0.000000023],
2139 [4.097471768, -0.513105641, -0.888589641],
2140 [4.097471768, -0.513239461, 0.888512354],
2141 [4.097770689, 1.026226426, 0.000077278]],
2142 'positions 1.5': [[0.000000000, 0.000000000, 0.000000000],
2143 [0.364514644, 0.513239461, -0.888512354],
2144 [0.364514644, 0.513105641, 0.888589641],
2145 [0.364215723, -1.026226426, -0.000077278],
2146 [-1.089122980, 0.000311014, 0.000000023],
2147 [5.577483016, 0.000000000, 0.000000000],
2148 [6.666605995, -0.000311014, -0.000000023],
2149 [5.212968371, -0.513105641, -0.888589641],
2150 [5.212968371, -0.513239461, 0.888512354],
2151 [5.213267292, 1.026226426, 0.000077278]],
2152 'positions 2.0': [[0.000000000, 0.000000000, 0.000000000],
2153 [0.364514644, 0.513239461, -0.888512354],
2154 [0.364514644, 0.513105641, 0.888589641],
2155 [0.364215723, -1.026226426, -0.000077278],
2156 [-1.089122980, 0.000311014, 0.000000023],
2157 [7.436644022, 0.000000000, 0.000000000],
2158 [8.525767001, -0.000311014, -0.000000023],
2159 [7.072129377, -0.513105641, -0.888589641],
2160 [7.072129377, -0.513239461, 0.888512354],
2161 [7.072428298, 1.026226426, 0.000077278]]},
2163 'Phenol_dimer': {
2164 'description': "Complex, S22, S26",
2165 'name': "Phenol_dimer",
2166 's26_number': "22",
2167 'interaction energy CC': -0.3075,
2168 'interaction energies s22x5': [-0.2784, -0.3057, -0.2511, -0.1479, -0.0598],
2169 'offset': 0.0018,
2170 'symbols': 'COHCCCCCHHHHHOCHCCCCCHHHHH',
2171 'magmoms': None,
2172 'dimer atoms': [13, 13],
2173 # Optimisation level: MP2/cc-pVTZ
2174 'positions': [[-2.0071056, 0.7638459, -0.1083509],
2175 [-1.3885044, 1.9298523, -0.4431206],
2176 [-0.5238121, 1.9646519, -0.0064609],
2177 [-1.4630807, -0.1519120, 0.7949930],
2178 [-2.1475789, -1.3295094, 1.0883677],
2179 [-3.3743208, -1.6031427, 0.4895864],
2180 [-3.9143727, -0.6838545, -0.4091028],
2181 [-3.2370496, 0.4929609, -0.7096126],
2182 [-0.5106510, 0.0566569, 1.2642563],
2183 [-1.7151135, -2.0321452, 1.7878417],
2184 [-3.9024664, -2.5173865, 0.7197947],
2185 [-4.8670730, -0.8822939, -0.8811319],
2186 [-3.6431662, 1.2134345, -1.4057590],
2187 [1.3531168, 1.9382724, 0.4723133],
2188 [2.0369747, 0.7865043, 0.1495491],
2189 [1.7842846, 2.3487495, 1.2297110],
2190 [1.5904026, 0.0696860, -0.9574153],
2191 [2.2417367, -1.1069765, -1.3128110],
2192 [3.3315674, -1.5665603, -0.5748636],
2193 [3.7696838, -0.8396901, 0.5286439],
2194 [3.1224836, 0.3383498, 0.8960491],
2195 [0.7445512, 0.4367983, -1.5218583],
2196 [1.8921463, -1.6649726, -2.1701843],
2197 [3.8330227, -2.4811537, -0.8566666],
2198 [4.6137632, -1.1850101, 1.1092635],
2199 [3.4598854, 0.9030376, 1.7569489]],
2200 'positions 0.9': [[-1.445967355, -1.221065858, 0.265808750],
2201 [-0.945229913, -0.047318091, -0.209467563],
2202 [0.000000000, 0.000000000, 0.000000000],
2203 [-0.683142700, -2.127785201, 1.005109011],
2204 [-1.257798399, -3.314090975, 1.456540663],
2205 [-2.590627730, -3.605427919, 1.179051667],
2206 [-3.348500619, -2.695116849, 0.443286115],
2207 [-2.782549405, -1.509701903, -0.013287247],
2208 [0.352786431, -1.905463972, 1.224781047],
2209 [-0.656349187, -4.009576034, 2.026231320],
2210 [-3.032993188, -4.526384329, 1.531085059],
2211 [-4.385512900, -2.907317436, 0.221017935],
2212 [-3.357888956, -0.796017014, -0.586234960],
2213 [1.743489077, 0.000000000, 0.000000000],
2214 [2.341981491, -1.142898789, -0.483732445],
2215 [2.342838533, 0.417604441, 0.628041164],
2216 [1.645485086, -1.867622674, -1.447211527],
2217 [2.204739700, -3.035912794, -1.954567993],
2218 [3.449296078, -3.479350313, -1.509647408],
2219 [4.136609561, -2.744696418, -0.547410307],
2220 [3.584309534, -1.574952605, -0.029436748],
2221 [0.681454799, -1.513028491, -1.784467064],
2222 [1.661729182, -3.600082357, -2.699896207],
2223 [3.877956013, -4.387511286, -1.908204233],
2224 [5.102623102, -3.077497147, -0.194005162],
2225 [4.116289930, -1.004251641, 0.722333197]],
2226 'positions 1.0': [[-1.445967355000000, -1.221065858000000, 0.265808750000000],
2227 [-0.945229913000000, -0.047318091000000, -0.209467563000000],
2228 [0.000000000000000, 0.000000000000000, 0.000000000000000],
2229 [-0.683142700000000, -2.127785201000000, 1.005109011000000],
2230 [-1.257798399000000, -3.314090975000000, 1.456540663000000],
2231 [-2.590627730000000, -3.605427919000000, 1.179051667000000],
2232 [-3.348500619000000, -2.695116849000000, 0.443286115000000],
2233 [-2.782549405000000, -1.509701903000000, -0.013287247000000],
2234 [0.352786431000000, -1.905463972000000, 1.224781047000000],
2235 [-0.656349187000000, -4.009576034000000, 2.026231320000000],
2236 [-3.032993188000000, -4.526384329000000, 1.531085059000000],
2237 [-4.385512900000000, -2.907317436000000, 0.221017935000000],
2238 [-3.357888956000000, -0.796017014000000, -0.586234960000000],
2239 [1.937210085636364, 0.000000000000000, 0.000000000000000],
2240 [2.535702499636364, -1.142898789000000, -0.483732445000000],
2241 [2.536559541636364, 0.417604441000000, 0.628041164000000],
2242 [1.839206094636364, -1.867622674000000, -1.447211527000000],
2243 [2.398460708636364, -3.035912794000000, -1.954567993000000],
2244 [3.643017086636364, -3.479350313000000, -1.509647408000000],
2245 [4.330330569636364, -2.744696418000000, -0.547410307000000],
2246 [3.778030542636364, -1.574952605000000, -0.029436748000000],
2247 [0.875175807636364, -1.513028491000000, -1.784467064000000],
2248 [1.855450190636364, -3.600082357000000, -2.699896207000000],
2249 [4.071677021636363, -4.387511286000000, -1.908204233000000],
2250 [5.296344110636364, -3.077497147000000, -0.194005162000000],
2251 [4.310010938636363, -1.004251641000000, 0.722333197000000]],
2252 'positions 1.2': [[-1.445967355, -1.221065858, 0.265808750],
2253 [-0.945229913, -0.047318091, -0.209467563],
2254 [0.000000000, 0.000000000, 0.000000000],
2255 [-0.683142700, -2.127785201, 1.005109011],
2256 [-1.257798399, -3.314090975, 1.456540663],
2257 [-2.590627730, -3.605427919, 1.179051667],
2258 [-3.348500619, -2.695116849, 0.443286115],
2259 [-2.782549405, -1.509701903, -0.013287247],
2260 [0.352786431, -1.905463972, 1.224781047],
2261 [-0.656349187, -4.009576034, 2.026231320],
2262 [-3.032993188, -4.526384329, 1.531085059],
2263 [-4.385512900, -2.907317436, 0.221017935],
2264 [-3.357888956, -0.796017014, -0.586234960],
2265 [2.324652103, 0.000000000, 0.000000000],
2266 [2.923144517, -1.142898789, -0.483732445],
2267 [2.924001559, 0.417604441, 0.628041164],
2268 [2.226648112, -1.867622674, -1.447211527],
2269 [2.785902726, -3.035912794, -1.954567993],
2270 [4.030459104, -3.479350313, -1.509647408],
2271 [4.717772587, -2.744696418, -0.547410307],
2272 [4.165472560, -1.574952605, -0.029436748],
2273 [1.262617825, -1.513028491, -1.784467064],
2274 [2.242892208, -3.600082357, -2.699896207],
2275 [4.459119039, -4.387511286, -1.908204233],
2276 [5.683786128, -3.077497147, -0.194005162],
2277 [4.697452956, -1.004251641, 0.722333197]],
2278 'positions 1.5': [[-1.445967355, -1.221065858, 0.265808750],
2279 [-0.945229913, -0.047318091, -0.209467563],
2280 [0.000000000, 0.000000000, 0.000000000],
2281 [-0.683142700, -2.127785201, 1.005109011],
2282 [-1.257798399, -3.314090975, 1.456540663],
2283 [-2.590627730, -3.605427919, 1.179051667],
2284 [-3.348500619, -2.695116849, 0.443286115],
2285 [-2.782549405, -1.509701903, -0.013287247],
2286 [0.352786431, -1.905463972, 1.224781047],
2287 [-0.656349187, -4.009576034, 2.026231320],
2288 [-3.032993188, -4.526384329, 1.531085059],
2289 [-4.385512900, -2.907317436, 0.221017935],
2290 [-3.357888956, -0.796017014, -0.586234960],
2291 [2.905815129, 0.000000000, 0.000000000],
2292 [3.504307543, -1.142898789, -0.483732445],
2293 [3.505164585, 0.417604441, 0.628041164],
2294 [2.807811138, -1.867622674, -1.447211527],
2295 [3.367065752, -3.035912794, -1.954567993],
2296 [4.611622130, -3.479350313, -1.509647408],
2297 [5.298935613, -2.744696418, -0.547410307],
2298 [4.746635586, -1.574952605, -0.029436748],
2299 [1.843780851, -1.513028491, -1.784467064],
2300 [2.824055234, -3.600082357, -2.699896207],
2301 [5.040282065, -4.387511286, -1.908204233],
2302 [6.264949154, -3.077497147, -0.194005162],
2303 [5.278615982, -1.004251641, 0.722333197]],
2304 'positions 2.0': [[-1.445967355, -1.221065858, 0.265808750],
2305 [-0.945229913, -0.047318091, -0.209467563],
2306 [0.000000000, 0.000000000, 0.000000000],
2307 [-0.683142700, -2.127785201, 1.005109011],
2308 [-1.257798399, -3.314090975, 1.456540663],
2309 [-2.590627730, -3.605427919, 1.179051667],
2310 [-3.348500619, -2.695116849, 0.443286115],
2311 [-2.782549405, -1.509701903, -0.013287247],
2312 [0.352786431, -1.905463972, 1.224781047],
2313 [-0.656349187, -4.009576034, 2.026231320],
2314 [-3.032993188, -4.526384329, 1.531085059],
2315 [-4.385512900, -2.907317436, 0.221017935],
2316 [-3.357888956, -0.796017014, -0.586234960],
2317 [3.874420172, 0.000000000, 0.000000000],
2318 [4.472912586, -1.142898789, -0.483732445],
2319 [4.473769628, 0.417604441, 0.628041164],
2320 [3.776416181, -1.867622674, -1.447211527],
2321 [4.335670795, -3.035912794, -1.954567993],
2322 [5.580227173, -3.479350313, -1.509647408],
2323 [6.267540656, -2.744696418, -0.547410307],
2324 [5.715240629, -1.574952605, -0.029436748],
2325 [2.812385894, -1.513028491, -1.784467064],
2326 [3.792660277, -3.600082357, -2.699896207],
2327 [6.008887108, -4.387511286, -1.908204233],
2328 [7.233554197, -3.077497147, -0.194005162],
2329 [6.247221025, -1.004251641, 0.722333197]]},
2331 'Pyrazine_dimer': {
2332 'description': "Complex, S22, S26, dispersion bonded",
2333 'name': "Pyrazine_dimer",
2334 's26_number': "12",
2335 'interaction energy CC': -0.1821,
2336 'interaction energies s22x5': [-0.0733, -0.1956, -0.1310, -0.0425, -0.0082],
2337 'offset': -0.0135,
2338 'symbols': 'CCNCCNHHHHCCNCCNHHHH',
2339 'magmoms': None,
2340 'dimer atoms': [10, 10],
2341 # Optimisation level: MP2/cc-pVTZ
2342 'positions': [[-1.2471894, -1.1718212, -0.6961388],
2343 [-1.2471894, -1.1718212, 0.6961388],
2344 [-0.2589510, -1.7235771, 1.4144796],
2345 [0.7315327, -2.2652221, 0.6967288],
2346 [0.7315327, -2.2652221, -0.6967288],
2347 [-0.2589510, -1.7235771, -1.4144796],
2348 [-2.0634363, -0.7223199, -1.2472797],
2349 [-2.0634363, -0.7223199, 1.2472797],
2350 [1.5488004, -2.7128282, 1.2475604],
2351 [1.5488004, -2.7128282, -1.2475604],
2352 [-0.3380031, 2.0800608, 1.1300452],
2353 [0.8540254, 1.3593471, 1.1306308],
2354 [1.4701787, 0.9907598, 0.0000000],
2355 [0.8540254, 1.3593471, -1.1306308],
2356 [-0.3380031, 2.0800608, -1.1300452],
2357 [-0.9523059, 2.4528836, 0.0000000],
2358 [-0.8103758, 2.3643033, 2.0618643],
2359 [1.3208583, 1.0670610, 2.0623986],
2360 [1.3208583, 1.0670610, -2.0623986],
2361 [-0.8103758, 2.3643033, -2.0618643]],
2362 'positions 0.9': [[0.395653045, 1.059432142, -0.696139000],
2363 [0.395653045, 1.059432142, 0.696139000],
2364 [-0.003263357, 0.000227377, 1.414480000],
2365 [-0.391847355, -1.059697307, 0.696729000],
2366 [-0.391847355, -1.059697307, -0.696729000],
2367 [-0.003263357, 0.000227377, -1.414480000],
2368 [0.718983381, 1.933370245, -1.247280000],
2369 [0.718983381, 1.933370245, 1.247280000],
2370 [-0.713152254, -1.934362753, 1.247560000],
2371 [-0.713152254, -1.934362753, -1.247560000],
2372 [3.398538200, 0.643131999, 1.130045000],
2373 [2.862793235, -0.642689433, 1.130631000],
2374 [2.589772167, -1.306738847, 0.000000000],
2375 [2.862793235, -0.642689433, -1.130631000],
2376 [3.398538200, 0.643131999, -1.130045000],
2377 [3.676023139, 1.305979850, 0.000000000],
2378 [3.609496345, 1.152471205, 2.061864000],
2379 [2.643057716, -1.147744338, 2.062399000],
2380 [2.643057716, -1.147744338, -2.062399000],
2381 [3.609496345, 1.152471205, -2.061864000]],
2382 'positions 1.0': [[0.395653045000000, 1.059432142000000, -0.696139000000000],
2383 [0.395653045000000, 1.059432142000000, 0.696139000000000],
2384 [-0.003263357000000, 0.000227377000000, 1.414480000000000],
2385 [-0.391847355000000, -1.059697307000000, 0.696729000000000],
2386 [-0.391847355000000, -1.059697307000000, -0.696729000000000],
2387 [-0.003263357000000, 0.000227377000000, -1.414480000000000],
2388 [0.718983381000000, 1.933370245000000, -1.247280000000000],
2389 [0.718983381000000, 1.933370245000000, 1.247280000000000],
2390 [-0.713152254000000, -1.934362753000000, 1.247560000000000],
2391 [-0.713152254000000, -1.934362753000000, -1.247560000000000],
2392 [3.746481288363636, 0.643131999000000, 1.130045000000000],
2393 [3.210736323363636, -0.642689433000000, 1.130631000000000],
2394 [2.937715255363636, -1.306738847000000, 0.000000000000000],
2395 [3.210736323363636, -0.642689433000000, -1.130631000000000],
2396 [3.746481288363636, 0.643131999000000, -1.130045000000000],
2397 [4.023966227363637, 1.305979850000000, 0.000000000000000],
2398 [3.957439433363636, 1.152471205000000, 2.061864000000000],
2399 [2.991000804363636, -1.147744338000000, 2.062399000000000],
2400 [2.991000804363636, -1.147744338000000, -2.062399000000000],
2401 [3.957439433363636, 1.152471205000000, -2.061864000000000]],
2402 'positions 1.2': [[0.395653045, 1.059432142, -0.696139000],
2403 [0.395653045, 1.059432142, 0.696139000],
2404 [-0.003263357, 0.000227377, 1.414480000],
2405 [-0.391847355, -1.059697307, 0.696729000],
2406 [-0.391847355, -1.059697307, -0.696729000],
2407 [-0.003263357, 0.000227377, -1.414480000],
2408 [0.718983381, 1.933370245, -1.247280000],
2409 [0.718983381, 1.933370245, 1.247280000],
2410 [-0.713152254, -1.934362753, 1.247560000],
2411 [-0.713152254, -1.934362753, -1.247560000],
2412 [4.442367465, 0.643131999, 1.130045000],
2413 [3.906622500, -0.642689433, 1.130631000],
2414 [3.633601432, -1.306738847, 0.000000000],
2415 [3.906622500, -0.642689433, -1.130631000],
2416 [4.442367465, 0.643131999, -1.130045000],
2417 [4.719852404, 1.305979850, 0.000000000],
2418 [4.653325610, 1.152471205, 2.061864000],
2419 [3.686886981, -1.147744338, 2.062399000],
2420 [3.686886981, -1.147744338, -2.062399000],
2421 [4.653325610, 1.152471205, -2.061864000]],
2422 'positions 1.5': [[0.395653045, 1.059432142, -0.696139000],
2423 [0.395653045, 1.059432142, 0.696139000],
2424 [-0.003263357, 0.000227377, 1.414480000],
2425 [-0.391847355, -1.059697307, 0.696729000],
2426 [-0.391847355, -1.059697307, -0.696729000],
2427 [-0.003263357, 0.000227377, -1.414480000],
2428 [0.718983381, 1.933370245, -1.247280000],
2429 [0.718983381, 1.933370245, 1.247280000],
2430 [-0.713152254, -1.934362753, 1.247560000],
2431 [-0.713152254, -1.934362753, -1.247560000],
2432 [5.486196730, 0.643131999, 1.130045000],
2433 [4.950451765, -0.642689433, 1.130631000],
2434 [4.677430697, -1.306738847, 0.000000000],
2435 [4.950451765, -0.642689433, -1.130631000],
2436 [5.486196730, 0.643131999, -1.130045000],
2437 [5.763681669, 1.305979850, 0.000000000],
2438 [5.697154875, 1.152471205, 2.061864000],
2439 [4.730716246, -1.147744338, 2.062399000],
2440 [4.730716246, -1.147744338, -2.062399000],
2441 [5.697154875, 1.152471205, -2.061864000]],
2442 'positions 2.0': [[0.395653045, 1.059432142, -0.696139000],
2443 [0.395653045, 1.059432142, 0.696139000],
2444 [-0.003263357, 0.000227377, 1.414480000],
2445 [-0.391847355, -1.059697307, 0.696729000],
2446 [-0.391847355, -1.059697307, -0.696729000],
2447 [-0.003263357, 0.000227377, -1.414480000],
2448 [0.718983381, 1.933370245, -1.247280000],
2449 [0.718983381, 1.933370245, 1.247280000],
2450 [-0.713152254, -1.934362753, 1.247560000],
2451 [-0.713152254, -1.934362753, -1.247560000],
2452 [7.225912172, 0.643131999, 1.130045000],
2453 [6.690167207, -0.642689433, 1.130631000],
2454 [6.417146139, -1.306738847, 0.000000000],
2455 [6.690167207, -0.642689433, -1.130631000],
2456 [7.225912172, 0.643131999, -1.130045000],
2457 [7.503397111, 1.305979850, 0.000000000],
2458 [7.436870317, 1.152471205, 2.061864000],
2459 [6.470431688, -1.147744338, 2.062399000],
2460 [6.470431688, -1.147744338, -2.062399000],
2461 [7.436870317, 1.152471205, -2.061864000]]},
2463 'Uracil_dimer_h-bonded': {
2464 'description': "Complex, S22, S26, 2 h-bonds, double h-bond, nucleic base",
2465 'name': "Uracil_dimer_h-bonded",
2466 's26_number': "05",
2467 'interaction energy CC': -0.8972,
2468 'interaction energies s22x5': [-0.8122, -0.8872, -0.7441, -0.4536, -0.1986],
2469 'offset': 0.0100,
2470 'symbols': 'OCNCCCNOHHHHOCNCCCNOHHHH',
2471 'magmoms': None,
2472 'dimer atoms': [12, 12],
2473 # Optimisation level: MP2/cc-pVTZ
2474 'positions': [[-1.4663316, 1.0121693, 0.0000000],
2475 [-0.6281464, 1.9142678, 0.0000000],
2476 [0.7205093, 1.6882688, 0.0000000],
2477 [1.6367290, 2.7052764, 0.0000000],
2478 [1.2769036, 4.0061763, 0.0000000],
2479 [-0.1286005, 4.3621549, 0.0000000],
2480 [-0.9777230, 3.2396433, 0.0000000],
2481 [-0.5972229, 5.4864066, 0.0000000],
2482 [2.0103504, 4.7938642, 0.0000000],
2483 [1.0232515, 0.7061820, 0.0000000],
2484 [-1.9700268, 3.4323850, 0.0000000],
2485 [2.6690620, 2.3883417, 0.0000000],
2486 [1.4663316, -1.0121693, 0.0000000],
2487 [0.6281464, -1.9142678, 0.0000000],
2488 [-0.7205093, -1.6882688, 0.0000000],
2489 [-1.6367290, -2.7052764, 0.0000000],
2490 [-1.2769036, -4.0061763, 0.0000000],
2491 [0.1286005, -4.3621549, 0.0000000],
2492 [0.9777230, -3.2396433, 0.0000000],
2493 [0.5972229, -5.4864066, 0.0000000],
2494 [-2.0103504, -4.7938642, 0.0000000],
2495 [-1.0232515, -0.7061820, 0.0000000],
2496 [1.9700268, -3.4323850, 0.0000000],
2497 [-2.6690620, -2.3883417, 0.0000000]],
2498 'positions 0.9': [[0.000000000, 0.000000000, 0.000000000],
2499 [-0.664243938, 1.036879148, 0.000000000],
2500 [-0.108663437, 2.286389518, 0.000000000],
2501 [-0.864691937, 3.427521953, 0.000000000],
2502 [-2.214231597, 3.403909532, 0.000000000],
2503 [-2.909869859, 2.131803891, 0.000000000],
2504 [-2.034924624, 1.029301194, 0.000000000],
2505 [-4.115521524, 1.958733959, 0.000000000],
2506 [-2.793840332, 4.310799346, 0.000000000],
2507 [0.917908194, 2.334329905, 0.000000000],
2508 [-2.469325804, 0.116551326, 0.000000000],
2509 [-0.300037631, 4.348024043, 0.000000000],
2510 [2.515009084, 2.334329905, 0.000000000],
2511 [3.179253022, 1.297450757, 0.000000000],
2512 [2.623672521, 0.047940387, 0.000000000],
2513 [3.379701020, -1.093192048, 0.000000000],
2514 [4.729240680, -1.069579627, 0.000000000],
2515 [5.424878943, 0.202526014, 0.000000000],
2516 [4.549933708, 1.305028711, 0.000000000],
2517 [6.630530608, 0.375595946, 0.000000000],
2518 [5.308849416, -1.976469441, 0.000000000],
2519 [1.597100890, 0.000000000, 0.000000000],
2520 [4.984334888, 2.217778579, 0.000000000],
2521 [2.815046715, -2.013694138, 0.000000000]],
2522 'positions 1.0': [[0.000000000000000, 0.000000000000000, 0.000000000000000],
2523 [-0.664243938000000, 1.036879148000000, 0.000000000000000],
2524 [-0.108663437000000, 2.286389518000000, 0.000000000000000],
2525 [-0.864691937000000, 3.427521953000000, 0.000000000000000],
2526 [-2.214231597000000, 3.403909532000000, 0.000000000000000],
2527 [-2.909869859000000, 2.131803891000000, 0.000000000000000],
2528 [-2.034924624000000, 1.029301194000000, 0.000000000000000],
2529 [-4.115521524000000, 1.958733959000000, 0.000000000000000],
2530 [-2.793840332000000, 4.310799346000000, 0.000000000000000],
2531 [0.917908194000000, 2.334329905000000, 0.000000000000000],
2532 [-2.469325804000000, 0.116551326000000, 0.000000000000000],
2533 [-0.300037631000000, 4.348024043000000, 0.000000000000000],
2534 [2.692464738545454, 2.334329905000000, 0.000000000000000],
2535 [3.356708676545455, 1.297450757000000, 0.000000000000000],
2536 [2.801128175545454, 0.047940387000000, 0.000000000000000],
2537 [3.557156674545455, -1.093192048000000, 0.000000000000000],
2538 [4.906696334545455, -1.069579627000000, 0.000000000000000],
2539 [5.602334597545455, 0.202526014000000, 0.000000000000000],
2540 [4.727389362545455, 1.305028711000000, 0.000000000000000],
2541 [6.807986262545454, 0.375595946000000, 0.000000000000000],
2542 [5.486305070545455, -1.976469441000000, 0.000000000000000],
2543 [1.774556544545455, 0.000000000000000, 0.000000000000000],
2544 [5.161790542545455, 2.217778579000000, 0.000000000000000],
2545 [2.992502369545454, -2.013694138000000, 0.000000000000000]],
2546 'positions 1.2': [[0.000000000, 0.000000000, 0.000000000],
2547 [-0.664243938, 1.036879148, 0.000000000],
2548 [-0.108663437, 2.286389518, 0.000000000],
2549 [-0.864691937, 3.427521953, 0.000000000],
2550 [-2.214231597, 3.403909532, 0.000000000],
2551 [-2.909869859, 2.131803891, 0.000000000],
2552 [-2.034924624, 1.029301194, 0.000000000],
2553 [-4.115521524, 1.958733959, 0.000000000],
2554 [-2.793840332, 4.310799346, 0.000000000],
2555 [0.917908194, 2.334329905, 0.000000000],
2556 [-2.469325804, 0.116551326, 0.000000000],
2557 [-0.300037631, 4.348024043, 0.000000000],
2558 [3.047376048, 2.334329905, 0.000000000],
2559 [3.711619986, 1.297450757, 0.000000000],
2560 [3.156039485, 0.047940387, 0.000000000],
2561 [3.912067984, -1.093192048, 0.000000000],
2562 [5.261607644, -1.069579627, 0.000000000],
2563 [5.957245907, 0.202526014, 0.000000000],
2564 [5.082300672, 1.305028711, 0.000000000],
2565 [7.162897572, 0.375595946, 0.000000000],
2566 [5.841216380, -1.976469441, 0.000000000],
2567 [2.129467854, 0.000000000, 0.000000000],
2568 [5.516701852, 2.217778579, 0.000000000],
2569 [3.347413679, -2.013694138, 0.000000000]],
2570 'positions 1.5': [[0.000000000, 0.000000000, 0.000000000],
2571 [-0.664243938, 1.036879148, 0.000000000],
2572 [-0.108663437, 2.286389518, 0.000000000],
2573 [-0.864691937, 3.427521953, 0.000000000],
2574 [-2.214231597, 3.403909532, 0.000000000],
2575 [-2.909869859, 2.131803891, 0.000000000],
2576 [-2.034924624, 1.029301194, 0.000000000],
2577 [-4.115521524, 1.958733959, 0.000000000],
2578 [-2.793840332, 4.310799346, 0.000000000],
2579 [0.917908194, 2.334329905, 0.000000000],
2580 [-2.469325804, 0.116551326, 0.000000000],
2581 [-0.300037631, 4.348024043, 0.000000000],
2582 [3.579743012, 2.334329905, 0.000000000],
2583 [4.243986950, 1.297450757, 0.000000000],
2584 [3.688406449, 0.047940387, 0.000000000],
2585 [4.444434948, -1.093192048, 0.000000000],
2586 [5.793974608, -1.069579627, 0.000000000],
2587 [6.489612871, 0.202526014, 0.000000000],
2588 [5.614667636, 1.305028711, 0.000000000],
2589 [7.695264536, 0.375595946, 0.000000000],
2590 [6.373583344, -1.976469441, 0.000000000],
2591 [2.661834818, 0.000000000, 0.000000000],
2592 [6.049068816, 2.217778579, 0.000000000],
2593 [3.879780643, -2.013694138, 0.000000000]],
2594 'positions 2.0': [[0.000000000, 0.000000000, 0.000000000],
2595 [-0.664243938, 1.036879148, 0.000000000],
2596 [-0.108663437, 2.286389518, 0.000000000],
2597 [-0.864691937, 3.427521953, 0.000000000],
2598 [-2.214231597, 3.403909532, 0.000000000],
2599 [-2.909869859, 2.131803891, 0.000000000],
2600 [-2.034924624, 1.029301194, 0.000000000],
2601 [-4.115521524, 1.958733959, 0.000000000],
2602 [-2.793840332, 4.310799346, 0.000000000],
2603 [0.917908194, 2.334329905, 0.000000000],
2604 [-2.469325804, 0.116551326, 0.000000000],
2605 [-0.300037631, 4.348024043, 0.000000000],
2606 [4.467021284, 2.334329905, 0.000000000],
2607 [5.131265222, 1.297450757, 0.000000000],
2608 [4.575684721, 0.047940387, 0.000000000],
2609 [5.331713220, -1.093192048, 0.000000000],
2610 [6.681252880, -1.069579627, 0.000000000],
2611 [7.376891143, 0.202526014, 0.000000000],
2612 [6.501945908, 1.305028711, 0.000000000],
2613 [8.582542808, 0.375595946, 0.000000000],
2614 [7.260861616, -1.976469441, 0.000000000],
2615 [3.549113090, 0.000000000, 0.000000000],
2616 [6.936347088, 2.217778579, 0.000000000],
2617 [4.767058915, -2.013694138, 0.000000000]]},
2619 'Uracil_dimer_stack': {
2620 'description': "Complex, S22, S26, stack, dispersion bonded, nucleic base",
2621 'name': "Uracil_dimer_stack",
2622 's26_number': "13",
2623 'interaction energy CC': -0.4224,
2624 'interaction energies s22x5': [-0.2931, -0.4280, -0.2715, -0.1049, -0.0299],
2625 'offset': -0.0056,
2626 'symbols': 'NCHCHCONHCOHNCHCHCONHCOH',
2627 'magmoms': None,
2628 'dimer atoms': [12, 12],
2629 # Optimisation level: MP2/cc-pVTZ
2630 'positions': [[2.0113587, -1.2132073, -0.0980673],
2631 [2.0257076, -0.6971797, -1.3644029],
2632 [2.2975208, -1.3910592, -2.1456459],
2633 [1.7145226, 0.5919651, -1.6124892],
2634 [1.7272873, 0.9908466, -2.6120050],
2635 [1.3089605, 1.4575340, -0.5205890],
2636 [0.9205926, 2.6110864, -0.6260457],
2637 [1.3768885, 0.8397454, 0.7346356],
2638 [1.0518040, 1.3862229, 1.5233710],
2639 [1.6459909, -0.4852113, 1.0187267],
2640 [1.5611090, -0.9718061, 2.1298059],
2641 [2.1294635, -2.2015046, 0.0568134],
2642 [-2.0113587, 1.2132073, -0.0980673],
2643 [-2.0257076, 0.6971797, -1.3644029],
2644 [-2.2975208, 1.3910592, -2.1456459],
2645 [-1.7145226, -0.5919651, -1.6124892],
2646 [-1.7272873, -0.9908466, -2.6120050],
2647 [-1.3089605, -1.4575340, -0.5205890],
2648 [-0.9205926, -2.6110864, -0.6260457],
2649 [-1.3768885, -0.8397454, 0.7346356],
2650 [-1.0518040, -1.3862229, 1.5233710],
2651 [-1.6459909, 0.4852113, 1.0187267],
2652 [-1.5611090, 0.9718061, 2.1298059],
2653 [-2.1294635, 2.2015046, 0.0568134]],
2654 'positions 0.9': [[-0.277905006, 1.293679543, 0.176141970],
2655 [-0.313143400, 0.778657200, -1.090194030],
2656 [-0.556628453, 1.482976305, -1.871437030],
2657 [-0.054429325, -0.522034140, -1.338280030],
2658 [-0.083339176, -0.920071815, -2.337796030],
2659 [0.315741834, -1.403319766, -0.246380030],
2660 [0.657066634, -2.571655559, -0.351837030],
2661 [0.272892517, -0.783286382, 1.008844970],
2662 [0.575575188, -1.342483138, 1.797579970],
2663 [0.057676398, 0.551482081, 1.292935970],
2664 [0.162197796, 1.034239706, 2.404014970],
2665 [-0.355882042, 2.285950208, 0.331021970],
2666 [3.306699593, -1.293679543, 0.176141970],
2667 [3.341937987, -0.778657200, -1.090194030],
2668 [3.585423040, -1.482976305, -1.871437030],
2669 [3.083223911, 0.522034140, -1.338280030],
2670 [3.112133763, 0.920071815, -2.337796030],
2671 [2.713052753, 1.403319766, -0.246380030],
2672 [2.371727953, 2.571655559, -0.351837030],
2673 [2.755902070, 0.783286382, 1.008844970],
2674 [2.453219399, 1.342483138, 1.797579970],
2675 [2.971118189, -0.551482081, 1.292935970],
2676 [2.866596791, -1.034239706, 2.404014970],
2677 [3.384676629, -2.285950208, 0.331021970]],
2678 'positions 1.0': [[-0.277905006000000, 1.293679543000000, 0.176141970000000],
2679 [-0.313143400000000, 0.778657200000000, -1.090194030000000],
2680 [-0.556628453000000, 1.482976305000000, -1.871437030000000],
2681 [-0.054429325000000, -0.522034140000000, -1.338280030000000],
2682 [-0.083339176000000, -0.920071815000000, -2.337796030000000],
2683 [0.315741834000000, -1.403319766000000, -0.246380030000000],
2684 [0.657066634000000, -2.571655559000000, -0.351837030000000],
2685 [0.272892517000000, -0.783286382000000, 1.008844970000000],
2686 [0.575575188000000, -1.342483138000000, 1.797579970000000],
2687 [0.057676398000000, 0.551482081000000, 1.292935970000000],
2688 [0.162197796000000, 1.034239706000000, 2.404014970000000],
2689 [-0.355882042000000, 2.285950208000000, 0.331021970000000],
2690 [3.643232324909091, -1.293679543000000, 0.176141970000000],
2691 [3.678470718909091, -0.778657200000000, -1.090194030000000],
2692 [3.921955771909091, -1.482976305000000, -1.871437030000000],
2693 [3.419756642909091, 0.522034140000000, -1.338280030000000],
2694 [3.448666494909091, 0.920071815000000, -2.337796030000000],
2695 [3.049585484909091, 1.403319766000000, -0.246380030000000],
2696 [2.708260684909091, 2.571655559000000, -0.351837030000000],
2697 [3.092434801909091, 0.783286382000000, 1.008844970000000],
2698 [2.789752130909091, 1.342483138000000, 1.797579970000000],
2699 [3.307650920909091, -0.551482081000000, 1.292935970000000],
2700 [3.203129522909091, -1.034239706000000, 2.404014970000000],
2701 [3.721209360909091, -2.285950208000000, 0.331021970000000]],
2702 'positions 1.2': [[-0.277905006, 1.293679543, 0.176141970],
2703 [-0.313143400, 0.778657200, -1.090194030],
2704 [-0.556628453, 1.482976305, -1.871437030],
2705 [-0.054429325, -0.522034140, -1.338280030],
2706 [-0.083339176, -0.920071815, -2.337796030],
2707 [0.315741834, -1.403319766, -0.246380030],
2708 [0.657066634, -2.571655559, -0.351837030],
2709 [0.272892517, -0.783286382, 1.008844970],
2710 [0.575575188, -1.342483138, 1.797579970],
2711 [0.057676398, 0.551482081, 1.292935970],
2712 [0.162197796, 1.034239706, 2.404014970],
2713 [-0.355882042, 2.285950208, 0.331021970],
2714 [4.316297789, -1.293679543, 0.176141970],
2715 [4.351536183, -0.778657200, -1.090194030],
2716 [4.595021236, -1.482976305, -1.871437030],
2717 [4.092822107, 0.522034140, -1.338280030],
2718 [4.121731959, 0.920071815, -2.337796030],
2719 [3.722650949, 1.403319766, -0.246380030],
2720 [3.381326149, 2.571655559, -0.351837030],
2721 [3.765500266, 0.783286382, 1.008844970],
2722 [3.462817595, 1.342483138, 1.797579970],
2723 [3.980716385, -0.551482081, 1.292935970],
2724 [3.876194987, -1.034239706, 2.404014970],
2725 [4.394274825, -2.285950208, 0.331021970]],
2726 'positions 1.5': [[-0.277905006, 1.293679543, 0.176141970],
2727 [-0.313143400, 0.778657200, -1.090194030],
2728 [-0.556628453, 1.482976305, -1.871437030],
2729 [-0.054429325, -0.522034140, -1.338280030],
2730 [-0.083339176, -0.920071815, -2.337796030],
2731 [0.315741834, -1.403319766, -0.246380030],
2732 [0.657066634, -2.571655559, -0.351837030],
2733 [0.272892517, -0.783286382, 1.008844970],
2734 [0.575575188, -1.342483138, 1.797579970],
2735 [0.057676398, 0.551482081, 1.292935970],
2736 [0.162197796, 1.034239706, 2.404014970],
2737 [-0.355882042, 2.285950208, 0.331021970],
2738 [5.325895984, -1.293679543, 0.176141970],
2739 [5.361134378, -0.778657200, -1.090194030],
2740 [5.604619431, -1.482976305, -1.871437030],
2741 [5.102420302, 0.522034140, -1.338280030],
2742 [5.131330154, 0.920071815, -2.337796030],
2743 [4.732249144, 1.403319766, -0.246380030],
2744 [4.390924344, 2.571655559, -0.351837030],
2745 [4.775098461, 0.783286382, 1.008844970],
2746 [4.472415790, 1.342483138, 1.797579970],
2747 [4.990314580, -0.551482081, 1.292935970],
2748 [4.885793182, -1.034239706, 2.404014970],
2749 [5.403873020, -2.285950208, 0.331021970]],
2750 'positions 2.0': [[-0.277905006, 1.293679543, 0.176141970],
2751 [-0.313143400, 0.778657200, -1.090194030],
2752 [-0.556628453, 1.482976305, -1.871437030],
2753 [-0.054429325, -0.522034140, -1.338280030],
2754 [-0.083339176, -0.920071815, -2.337796030],
2755 [0.315741834, -1.403319766, -0.246380030],
2756 [0.657066634, -2.571655559, -0.351837030],
2757 [0.272892517, -0.783286382, 1.008844970],
2758 [0.575575188, -1.342483138, 1.797579970],
2759 [0.057676398, 0.551482081, 1.292935970],
2760 [0.162197796, 1.034239706, 2.404014970],
2761 [-0.355882042, 2.285950208, 0.331021970],
2762 [7.008559644, -1.293679543, 0.176141970],
2763 [7.043798038, -0.778657200, -1.090194030],
2764 [7.287283091, -1.482976305, -1.871437030],
2765 [6.785083962, 0.522034140, -1.338280030],
2766 [6.813993814, 0.920071815, -2.337796030],
2767 [6.414912804, 1.403319766, -0.246380030],
2768 [6.073588004, 2.571655559, -0.351837030],
2769 [6.457762121, 0.783286382, 1.008844970],
2770 [6.155079450, 1.342483138, 1.797579970],
2771 [6.672978240, -0.551482081, 1.292935970],
2772 [6.568456842, -1.034239706, 2.404014970],
2773 [7.086536680, -2.285950208, 0.331021970]]},
2775 'Water_dimer': {
2776 'description': "Complex, S22, S26, 1 h-bond, OH-O",
2777 'name': "Water_dimer",
2778 's26_number': "02",
2779 'interaction energy CC': -0.2177,
2780 'interaction energies s22x5': [-0.1873, -0.2155, -0.1752, -0.0993, -0.0416],
2781 'offset': 0.0022,
2782 'symbols': 'OHHOHH',
2783 'magmoms': None,
2784 'dimer atoms': [3, 3],
2785 # Optimisation level: CCSD(T)/cc-pVQZ
2786 'positions': [[-1.551007, -0.114520, 0.000000],
2787 [-1.934259, 0.762503, 0.000000],
2788 [-0.599677, 0.040712, 0.000000],
2789 [1.350625, 0.111469, 0.000000],
2790 [1.680398, -0.373741, -0.758561],
2791 [1.680398, -0.373741, 0.758561]],
2792 'positions 0.9': [[-0.956332646, -0.120638358, 0.000000000],
2793 [-1.307535174, 0.769703274, 0.000000000],
2794 [0.000000000, 0.000000000, 0.000000000],
2795 [1.756426600, 0.000000000, 0.000000000],
2796 [2.068390928, -0.496847294, -0.758561000],
2797 [2.068390928, -0.496847294, 0.758561000]],
2798 'positions 1.0': [[-0.956332646000000, -0.120638358000000, 0.000000000000000],
2799 [-1.307535174000000, 0.769703274000000, 0.000000000000000],
2800 [0.000000000000000, 0.000000000000000, 0.000000000000000],
2801 [1.951585111090909, 0.000000000000000, 0.000000000000000],
2802 [2.263549439090909, -0.496847294000000, -0.758561000000000],
2803 [2.263549439090909, -0.496847294000000, 0.758561000000000]],
2804 'positions 1.2': [[-0.956332646, -0.120638358, 0.000000000],
2805 [-1.307535174, 0.769703274, 0.000000000],
2806 [0.000000000, 0.000000000, 0.000000000],
2807 [2.341902133, 0.000000000, 0.000000000],
2808 [2.653866461, -0.496847294, -0.758561000],
2809 [2.653866461, -0.496847294, 0.758561000]],
2810 'positions 1.5': [[-0.956332646, -0.120638358, 0.000000000],
2811 [-1.307535174, 0.769703274, 0.000000000],
2812 [0.000000000, 0.000000000, 0.000000000],
2813 [2.927377666, 0.000000000, 0.000000000],
2814 [3.239341994, -0.496847294, -0.758561000],
2815 [3.239341994, -0.496847294, 0.758561000]],
2816 'positions 2.0': [[-0.956332646, -0.120638358, 0.000000000],
2817 [-1.307535174, 0.769703274, 0.000000000],
2818 [0.000000000, 0.000000000, 0.000000000],
2819 [3.903170222, 0.000000000, 0.000000000],
2820 [4.215134550, -0.496847294, -0.758561000],
2821 [4.215134550, -0.496847294, 0.758561000]]},
2823 # --- s26 ---#
2824 'Methanol_dimer': {
2825 'description': "1 h-bond, OH-O, S26",
2826 'name': "Methanol_dimer",
2827 's26_number': "23",
2828 'interaction energy MP2': -0.1947,
2829 'interaction energy CC': -0.2472,
2830 'symbols': 'COHHHHCOHHHH',
2831 'magmoms': None,
2832 # Optimisation level: MP2/cc-pVTZ
2833 'positions': [[-2.114335, -0.445120, 0.221169],
2834 [-1.298032, 0.687432, -0.091609],
2835 [-1.514720, -1.087407, 0.858397],
2836 [-2.389026, -0.999598, -0.675819],
2837 [-3.014036, -0.146131, 0.758353],
2838 [-1.779011, 1.249219, -0.706289],
2839 [2.245711, 0.159561, 0.329180],
2840 [1.285289, -0.472004, -0.501635],
2841 [3.156806, -0.431037, 0.275178],
2842 [1.921474, 0.200114, 1.371809],
2843 [2.472512, 1.174527, -0.005695],
2844 [0.459691, 0.030236, -0.432082]]},
2845 'Methanol-formaldehyde_complex': {
2846 'description': "1 h-bond, OH-O, S26",
2847 's26_number': "24",
2848 'name': "Methanol-formaldehyde_complex",
2849 'interaction energy MP2': -0.1375,
2850 'interaction energy CC': -0.2303,
2851 'symbols': 'COHHHHCOHH',
2852 'magmoms': None,
2853 # Optimisation level: MP2/cc-pVTZ
2854 'positions': [[1.4073776162, 1.0401758064, 2.0396751091],
2855 [0.9349167370, 0.2900025037, 0.9338944612],
2856 [2.1022348002, 0.4092302046, 2.5857336738],
2857 [0.6031517696, 1.3305232490, 2.7201012084],
2858 [1.9382206717, 1.9424443037, 1.7274684180],
2859 [0.2386426835, 0.8096239461, 0.5150020113],
2860 [-2.0809868810, -0.1309834084, 0.2601720974],
2861 [-1.6206107677, 0.9480216819, -0.1003790153],
2862 [-3.1316901290, -0.3840062180, 0.0820343467],
2863 [-1.4275985002, -0.8637260692, 0.7543476894]]},
2864 'Methyl_amide_dimer_alpha': {
2865 'description': "1 h-bond, NH-O, S26",
2866 's26_number': "25",
2867 'name': "Methyl_amide_dimer_alpha",
2868 'interaction energy MP2': -0.2068,
2869 'interaction energy CC': -0.2901,
2870 'symbols': 'CCOHHHNHHCCOHHHNHH',
2871 'magmoms': None,
2872 # Optimisation level: DFT TPSS/TZVP (hydrogen positions optimized)
2873 'positions': [[5.575000, 7.306000, -12.014000],
2874 [4.318000, 8.065000, -12.345000],
2875 [4.212000, 9.236000, -11.986000],
2876 [6.072000, 7.809000, -11.186000],
2877 [6.246000, 7.323000, -12.882000],
2878 [5.392000, 6.256000, -11.755000],
2879 [3.378000, 7.446000, -13.058000],
2880 [3.468000, 6.488000, -13.367000],
2881 [2.561000, 7.968000, -13.350000],
2882 [0.768000, 8.395000, -9.9890000],
2883 [1.666000, 9.133000, -8.9870000],
2884 [1.355000, 9.267000, -7.8060000],
2885 [-0.014000, 9.085000, -10.326000],
2886 [0.289000, 7.561000, -9.4730000],
2887 [1.315000, 8.032000, -10.865000],
2888 [2.798000, 9.666000, -9.4430000],
2889 [3.139000, 9.599000, -10.401000],
2890 [3.350000, 10.195000, -8.779000]]},
2891 'Methyl_amide_dimer_beta': {
2892 'description': "1 h-bond, NH-O, S26",
2893 'name': "Methyl_amide_dimer_beta",
2894 's26_number': "26",
2895 'interaction energy MP2': -0.2342,
2896 'interaction energy CC': -0.3317,
2897 'symbols': 'CCOHHHNHHCCOHHHNHH',
2898 'magmoms': None,
2899 # Optimisation level: DFT TPSS/TZVP (hydrogen positions optimized)
2900 'positions': [[0.300000, -7.945000, -4.8440000],
2901 [-1.133000, -7.581000, -4.4840000],
2902 [-1.612000, -7.787000, -3.3770000],
2903 [0.650000, -7.434000, -5.7440000],
2904 [0.351000, -9.028000, -5.0100000],
2905 [0.952000, -7.712000, -3.9990000],
2906 [-1.811000, -7.075000, -5.4730000],
2907 [-2.781000, -6.832000, -5.3080000],
2908 [-1.403000, -6.863000, -6.3820000],
2909 [-0.931000, -6.425000, -10.105000],
2910 [0.041000, -6.447000, -8.9820000],
2911 [-0.356000, -6.488000, -7.8210000],
2912 [-0.492000, -6.635000, -11.086000],
2913 [-1.398000, -5.434000, -10.143000],
2914 [-1.724000, -7.150000, -9.9060000],
2915 [1.318000, -6.364000, -9.3020000],
2916 [1.636000, -6.336000, -10.260000],
2917 [2.015000, -6.339000, -8.5670000]]},
2918}
2921def create_s22_system(name, dist=None, **kwargs):
2922 """Create S22/S26/s22x5 system.
2923 """
2924 s22_, s22x5_, s22_name, dist = identify_s22_sys(name, dist)
2925 if s22_ is True:
2926 d = data[s22_name]
2927 return Atoms(d['symbols'], d['positions'], **kwargs)
2928 elif s22x5_ is True:
2929 d = data[s22_name]
2930 pos = f'positions {dist}'
2931 return Atoms(d['symbols'], d[pos], **kwargs)
2932 else:
2933 raise NotImplementedError('s22/s26/s22x5 creation failed')
2936def identify_s22_sys(name, dist=None):
2937 s22_ = False
2938 s22x5_ = False
2939 if (name in s22 or name in s26) and dist is None:
2940 s22_name = name
2941 s22_ = True
2942 elif name in s22x5 and dist is None:
2943 s22_name, dist = get_s22x5_id(name)
2944 s22x5_ = True
2945 elif name in s22:
2946 dist_ = str(dist)
2947 if dist_ not in {'0.9', '1.0', '1.2', '1.5', '2.0'}:
2948 raise KeyError(f'Bad s22x5 distance specified: {dist_}')
2949 s22_name = name
2950 dist = dist_
2951 s22x5_ = True
2952 if s22_ or s22x5_:
2953 return s22_, s22x5_, s22_name, dist
2954 else:
2955 raise KeyError(f's22 combination {name} {str(dist)} not in database')
2958def get_s22x5_id(name):
2959 """Get main name and relative separation distance of an S22x5 system.
2960 """
2961 s22_name = name[:-4]
2962 dist = name[-3:]
2963 return s22_name, dist
2966def get_s22_number(name, dist=None):
2967 """Returns the S22/S26 database number of a system as a string.
2968 """
2969 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
2970 return data[s22_name]['s26_number']
2973def get_interaction_energy_cc(name, dist=None):
2974 """Returns the S22/S26 CCSD(T)/CBS CP interaction energy in eV.
2975 """
2976 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
2977 return data[s22_name]['interaction energy CC']
2980def get_interaction_energy_s22(name, dist=None):
2981 """Returns the S22/S26 CCSD(T)/CBS CP interaction energy in eV.
2982 """
2983 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
2984 return get_interaction_energy_cc(s22_name)
2987def get_interaction_energy_s22x5(name, dist=None, correct_offset=True):
2988 """Returns the S22x5 CCSD(T)/CBS CP interaction energy in eV.
2989 """
2990 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
2991 if dist_ == '0.9':
2992 i = 0
2993 elif dist_ == '1.0':
2994 i = 1
2995 elif dist_ == '1.2':
2996 i = 2
2997 elif dist_ == '1.5':
2998 i = 3
2999 elif dist_ == '2.0':
3000 i = 4
3001 else:
3002 raise KeyError('error, mate!')
3003 e = data[s22_name]['interaction energies s22x5'][i]
3004 if correct_offset is True:
3005 e *= data[s22_name]['interaction energy CC'] / \
3006 data[s22_name]['interaction energies s22x5'][1]
3007 return e
3010def get_name(name, dist=None):
3011 """Returns the database name of an s22 system
3012 """
3013 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
3014 if s22x5_ is True:
3015 raise KeyError('System may not be in s22x5')
3016 return data[name]['name']
3019def get_number_of_dimer_atoms(name, dist=None):
3020 """Returns the number of atoms in each s22 dimer as a list; [x,y].
3021 """
3022 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
3023 return data[s22_name]['dimer atoms']
3026def get_s22x5_distance(name, dist=None):
3027 """Returns the relative intermolecular distance in angstroms.
3028 Values are in Angstrom and are relative to the original s22 distance.
3029 """
3030 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
3031 if s22_ is True:
3032 raise KeyError('System must be in s22x5')
3033 x00 = data[s22_name]['positions 1.0'][0][0]
3034 x01 = data[s22_name]['positions 1.0'][-1][0]
3035 x10 = data[s22_name][f'positions {dist_}'][0][0]
3036 return data[s22_name][f'positions {dist_}'][-1][0] - x10 - (x01 - x00)