Coverage for /builds/ase/ase/ase/data/s22.py: 32.50%

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1# fmt: off 

2 

3# flake8: noqa 

4""" 

5The following contains the S22 and s26 databases of weakly interacting dimers and complexes 

6 

7S22 geometry data are from 

8P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993. 

9See http://www.begdb.com/index.php?action=106a6c241b8797f52e1e77317b96a201 for the original files. 

10All geometries are optimized at either the CCSD(T) or MP2 level except for the methyl amide dimers  

11where only the hydrogen position is optimized at the DFT level (the precise optimization is written as a comment). 

12 

13The S22 interaction energies are all calculated using both CCSD(T)/CBS counter poised corrected (CP) and MP2 /CBS CP. 

14The original S22 interaction energies are listed in the above references. 

15The S22 energies used here are from 

16Takatani, T. et al., J. Chem. Phys., 132, 144104 (2010) 

17where a large and more complete basis set has been used for all database members. 

18 

19The original S22 set has been expanded with an extra 4 single hydrogen bonded complexes. 

20The expanded set is called S26. Data for the 4 extra dimers are from 

21Riley, K.E., Hobza, P., J. Chem. Phys. A, 111(33), 8257-8263 (2007). 

22Geometry optimizations: MP2/cc-pVTZ CP or DFT TPSS/TZVP noCP 

23Interaction energies: CCSD(T)/CBS CP or MP2/cc-pVDZ CP 

24 

25The original s22 has also been expanded with 4 non-equilibrium structures for each system. 

26This defines the s22x5 database containing one shortened and three elongated structures: 

270.9, 1.0, 1.2, 1.5 and 2.0 times the original intermolecular distance. 

28CCSD(T)/CBS interaction energies are consistent with the original s22 work. 

29Reference: L. Grafova, M. Pitonak, P. Hobza, J. Chem. Theo. Comput., 2010, ASAP article. 

30""" 

31 

32from ase.atoms import Atoms 

33 

34s22 = ['Ammonia_dimer', 'Water_dimer', 'Formic_acid_dimer', 'Formamide_dimer', 

35 'Uracil_dimer_h-bonded', '2-pyridoxine_2-aminopyridine_complex', 

36 'Adenine-thymine_Watson-Crick_complex', 'Methane_dimer', 'Ethene_dimer', 

37 'Benzene-methane_complex', 'Benzene_dimer_parallel_displaced', 'Pyrazine_dimer', 

38 'Uracil_dimer_stack', 'Indole-benzene_complex_stack', 

39 'Adenine-thymine_complex_stack', 'Ethene-ethyne_complex', 'Benzene-water_complex', 

40 'Benzene-ammonia_complex', 'Benzene-HCN_complex', 'Benzene_dimer_T-shaped', 

41 'Indole-benzene_T-shape_complex', 'Phenol_dimer'] 

42 

43s26 = s22 + ['Methanol_dimer', 'Methanol-formaldehyde_complex', 

44 'Methyl_amide_dimer_alpha', 'Methyl_amide_dimer_beta'] 

45 

46s22x5 = ['Ammonia_dimer_0.9', 'Ammonia_dimer_1.0', 'Ammonia_dimer_1.2', 'Ammonia_dimer_1.5', 'Ammonia_dimer_2.0', 

47 'Water_dimer_0.9', 'Water_dimer_1.0', 'Water_dimer_1.2', 'Water_dimer_1.5', 'Water_dimer_2.0', 

48 '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', 

49 'Formamide_dimer_0.9', 'Formamide_dimer_1.0', 'Formamide_dimer_1.2', 'Formamide_dimer_1.5', 'Formamide_dimer_2.0', 

50 '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', 

51 '2-pyridoxine_2-aminopyridine_complex_0.9', '2-pyridoxine_2-aminopyridine_complex_1.0', 

52 '2-pyridoxine_2-aminopyridine_complex_1.2', '2-pyridoxine_2-aminopyridine_complex_1.5', '2-pyridoxine_2-aminopyridine_complex_2.0', 

53 'Adenine-thymine_Watson-Crick_complex_0.9', 'Adenine-thymine_Watson-Crick_complex_1.0', 

54 'Adenine-thymine_Watson-Crick_complex_1.2', 'Adenine-thymine_Watson-Crick_complex_1.5', 'Adenine-thymine_Watson-Crick_complex_2.0', 

55 'Methane_dimer_0.9', 'Methane_dimer_1.0', 'Methane_dimer_1.2', 'Methane_dimer_1.5', 'Methane_dimer_2.0', 

56 'Ethene_dimer_0.9', 'Ethene_dimer_1.0', 'Ethene_dimer_1.2', 'Ethene_dimer_1.5', 'Ethene_dimer_2.0', 

57 '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', 

58 'Benzene_dimer_parallel_displaced_0.9', 'Benzene_dimer_parallel_displaced_1.0', 

59 'Benzene_dimer_parallel_displaced_1.2', 'Benzene_dimer_parallel_displaced_1.5', 'Benzene_dimer_parallel_displaced_2.0', 

60 'Pyrazine_dimer_0.9', 'Pyrazine_dimer_1.0', 'Pyrazine_dimer_1.2', 'Pyrazine_dimer_1.5', 'Pyrazine_dimer_2.0', 

61 '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', 

62 'Indole-benzene_complex_stack_0.9', 'Indole-benzene_complex_stack_1.0', 

63 'Indole-benzene_complex_stack_1.2', 'Indole-benzene_complex_stack_1.5', 'Indole-benzene_complex_stack_2.0', 

64 'Adenine-thymine_complex_stack_0.9', 'Adenine-thymine_complex_stack_1.0', 

65 'Adenine-thymine_complex_stack_1.2', 'Adenine-thymine_complex_stack_1.5', 'Adenine-thymine_complex_stack_2.0', 

66 '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', 

67 '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', 

68 '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', 

69 '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', 

70 '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', 

71 'Indole-benzene_T-shape_complex_0.9', 'Indole-benzene_T-shape_complex_1.0', 

72 'Indole-benzene_T-shape_complex_1.2', 'Indole-benzene_T-shape_complex_1.5', 'Indole-benzene_T-shape_complex_2.0', 

73 'Phenol_dimer_0.9', 'Phenol_dimer_1.0', 'Phenol_dimer_1.2', 'Phenol_dimer_1.5', 'Phenol_dimer_2.0'] 

74 

75data = { 

76 # --- s22 and s22x5 ---# 

77 '2-pyridoxine_2-aminopyridine_complex': { 

78 'description': "Complex, S22, S26, 2 h-bond, double h-bond, nucleic base model", 

79 'name': "2-pyridoxine_2-aminopyridine_complex", 

80 's26_number': "06", 

81 'interaction energy CC': -0.7372, 

82 'interaction energies s22x5': [-0.6561, -0.7242, -0.6041, -0.3547, -0.1414], 

83 'offset': 0.0130, 

84 'symbols': 'ONCCCCCHHHHHNCCCCCHHHHNHH', 

85 'magmoms': None, 

86 'dimer atoms': [12, 13], 

87 # Optimisation level: MP2/cc-pVTZ 

88 'positions': [[-1.3976213, -1.8858368, -0.3673061], 

89 [-1.4642550, 0.3641828, 0.0192301], 

90 [-4.1857398, 0.3696669, 0.0360960], 

91 [-3.4832598, 1.5783111, 0.2500752], 

92 [-2.1179502, 1.5307048, 0.2338383], 

93 [-2.0773833, -0.8637492, -0.1899414], 

94 [-3.5156032, -0.8051950, -0.1757585], 

95 [-5.2678045, 0.3707428, 0.0411419], 

96 [-3.9920334, 2.5127560, 0.4214414], 

97 [-1.4929196, 2.3984096, 0.3885018], 

98 [-4.0401226, -1.7348452, -0.3379269], 

99 [-0.4265266, 0.3612127, 0.0073538], 

100 [1.4327616, 0.3639703, -0.0159508], 

101 [2.1154200, -0.7803450, 0.1681099], 

102 [3.5237586, -0.8016096, 0.1545027], 

103 [4.2185897, 0.3735783, -0.0525929], 

104 [3.5099708, 1.5615014, -0.2449763], 

105 [2.1280138, 1.4953324, -0.2175374], 

106 [4.0459206, -1.7361356, 0.3076883], 

107 [5.2999426, 0.3666009, -0.0663349], 

108 [4.0110923, 2.5024313, -0.4130052], 

109 [1.5339878, 2.3893837, -0.3670565], 

110 [1.3883123, -1.9083038, 0.4198149], 

111 [1.8694714, -2.7812773, 0.2940385], 

112 [0.4089067, -1.9079942, 0.1300860]], 

113 'positions 0.9': [[-0.969652624, -2.245611164, -0.386822525], 

114 [-1.037789793, 0.004508753, -0.001131127], 

115 [-3.759261297, 0.014028068, -0.018375760], 

116 [-3.057727058, 1.221631156, 0.204402100], 

117 [-1.692392879, 1.172000703, 0.205277859], 

118 [-1.650068007, -1.222514751, -0.217981663], 

119 [-3.088264390, -1.161828225, -0.221825966], 

120 [-4.841300764, 0.016708498, -0.026892047], 

121 [-3.567221821, 2.156831083, 0.369386687], 

122 [-1.068064568, 2.038779450, 0.367771502], 

123 [-3.612088503, -2.090701001, -0.390563867], 

124 [0.000000000, 0.000000000, 0.000000000], 

125 [1.673493386, 0.000000000, 0.000000000], 

126 [2.352093429, -1.145324213, 0.192591910], 

127 [3.760459273, -1.168677470, 0.196637005], 

128 [4.459573002, 0.005477083, -0.001723239], 

129 [3.755182987, 1.194447664, -0.202961469], 

130 [2.372894041, 1.130328028, -0.192845808], 

131 [4.279274134, -2.103975233, 0.356345736], 

132 [5.541001766, -0.003103367, -0.001911235], 

133 [4.259765167, 2.134632052, -0.364687797], 

134 [1.782114958, 2.025258423, -0.349790900], 

135 [1.620216197, -2.272201547, 0.435153550], 

136 [2.101618920, -3.145888174, 0.315408858], 

137 [0.644520940, -2.270442069, 0.133172072]], 

138 'positions 1.0': [[-0.969652624000000, -2.245611164000000, -0.386822525000000], 

139 [-1.037789793000000, 0.004508753000000, -0.001131127000000], 

140 [-3.759261297000000, 0.014028068000000, -0.018375760000000], 

141 [-3.057727058000000, 1.221631156000000, 0.204402100000000], 

142 [-1.692392879000000, 1.172000703000000, 0.205277859000000], 

143 [-1.650068007000000, -1.222514751000000, -0.217981663000000], 

144 [-3.088264390000000, -1.161828225000000, -0.221825966000000], 

145 [-4.841300764000000, 0.016708498000000, -0.026892047000000], 

146 [-3.567221821000000, 2.156831083000000, 0.369386687000000], 

147 [-1.068064568000000, 2.038779450000000, 0.367771502000000], 

148 [-3.612088503000000, -2.090701001000000, -0.390563867000000], 

149 [0.000000000000000, 0.000000000000000, 0.000000000000000], 

150 [1.859437095454546, 0.000000000000000, 0.000000000000000], 

151 [2.538037138454545, -1.145324213000000, 0.192591910000000], 

152 [3.946402982454545, -1.168677470000000, 0.196637005000000], 

153 [4.645516711454546, 0.005477083000000, -0.001723239000000], 

154 [3.941126696454545, 1.194447664000000, -0.202961469000000], 

155 [2.558837750454545, 1.130328028000000, -0.192845808000000], 

156 [4.465217843454545, -2.103975233000000, 0.356345736000000], 

157 [5.726945475454546, -0.003103367000000, -0.001911235000000], 

158 [4.445708876454546, 2.134632052000000, -0.364687797000000], 

159 [1.968058667454545, 2.025258423000000, -0.349790900000000], 

160 [1.806159906454545, -2.272201547000000, 0.435153550000000], 

161 [2.287562629454545, -3.145888174000000, 0.315408858000000], 

162 [0.830464649454546, -2.270442069000000, 0.133172072000000]], 

163 'positions 1.2': [[-0.969652624, -2.245611164, -0.386822525], 

164 [-1.037789793, 0.004508753, -0.001131127], 

165 [-3.759261297, 0.014028068, -0.018375760], 

166 [-3.057727058, 1.221631156, 0.204402100], 

167 [-1.692392879, 1.172000703, 0.205277859], 

168 [-1.650068007, -1.222514751, -0.217981663], 

169 [-3.088264390, -1.161828225, -0.221825966], 

170 [-4.841300764, 0.016708498, -0.026892047], 

171 [-3.567221821, 2.156831083, 0.369386687], 

172 [-1.068064568, 2.038779450, 0.367771502], 

173 [-3.612088503, -2.090701001, -0.390563867], 

174 [0.000000000, 0.000000000, 0.000000000], 

175 [2.231324514, 0.000000000, 0.000000000], 

176 [2.909924557, -1.145324213, 0.192591910], 

177 [4.318290401, -1.168677470, 0.196637005], 

178 [5.017404130, 0.005477083, -0.001723239], 

179 [4.313014115, 1.194447664, -0.202961469], 

180 [2.930725169, 1.130328028, -0.192845808], 

181 [4.837105262, -2.103975233, 0.356345736], 

182 [6.098832894, -0.003103367, -0.001911235], 

183 [4.817596295, 2.134632052, -0.364687797], 

184 [2.339946086, 2.025258423, -0.349790900], 

185 [2.178047325, -2.272201547, 0.435153550], 

186 [2.659450048, -3.145888174, 0.315408858], 

187 [1.202352068, -2.270442069, 0.133172072]], 

188 'positions 1.5': [[-0.969652624, -2.245611164, -0.386822525], 

189 [-1.037789793, 0.004508753, -0.001131127], 

190 [-3.759261297, 0.014028068, -0.018375760], 

191 [-3.057727058, 1.221631156, 0.204402100], 

192 [-1.692392879, 1.172000703, 0.205277859], 

193 [-1.650068007, -1.222514751, -0.217981663], 

194 [-3.088264390, -1.161828225, -0.221825966], 

195 [-4.841300764, 0.016708498, -0.026892047], 

196 [-3.567221821, 2.156831083, 0.369386687], 

197 [-1.068064568, 2.038779450, 0.367771502], 

198 [-3.612088503, -2.090701001, -0.390563867], 

199 [0.000000000, 0.000000000, 0.000000000], 

200 [2.789155642, 0.000000000, 0.000000000], 

201 [3.467755685, -1.145324213, 0.192591910], 

202 [4.876121529, -1.168677470, 0.196637005], 

203 [5.575235258, 0.005477083, -0.001723239], 

204 [4.870845243, 1.194447664, -0.202961469], 

205 [3.488556297, 1.130328028, -0.192845808], 

206 [5.394936390, -2.103975233, 0.356345736], 

207 [6.656664022, -0.003103367, -0.001911235], 

208 [5.375427423, 2.134632052, -0.364687797], 

209 [2.897777214, 2.025258423, -0.349790900], 

210 [2.735878453, -2.272201547, 0.435153550], 

211 [3.217281176, -3.145888174, 0.315408858], 

212 [1.760183196, -2.270442069, 0.133172072]], 

213 'positions 2.0': [[-0.969652624, -2.245611164, -0.386822525], 

214 [-1.037789793, 0.004508753, -0.001131127], 

215 [-3.759261297, 0.014028068, -0.018375760], 

216 [-3.057727058, 1.221631156, 0.204402100], 

217 [-1.692392879, 1.172000703, 0.205277859], 

218 [-1.650068007, -1.222514751, -0.217981663], 

219 [-3.088264390, -1.161828225, -0.221825966], 

220 [-4.841300764, 0.016708498, -0.026892047], 

221 [-3.567221821, 2.156831083, 0.369386687], 

222 [-1.068064568, 2.038779450, 0.367771502], 

223 [-3.612088503, -2.090701001, -0.390563867], 

224 [0.000000000, 0.000000000, 0.000000000], 

225 [3.718874190, 0.000000000, 0.000000000], 

226 [4.397474233, -1.145324213, 0.192591910], 

227 [5.805840077, -1.168677470, 0.196637005], 

228 [6.504953806, 0.005477083, -0.001723239], 

229 [5.800563791, 1.194447664, -0.202961469], 

230 [4.418274845, 1.130328028, -0.192845808], 

231 [6.324654938, -2.103975233, 0.356345736], 

232 [7.586382570, -0.003103367, -0.001911235], 

233 [6.305145971, 2.134632052, -0.364687797], 

234 [3.827495762, 2.025258423, -0.349790900], 

235 [3.665597001, -2.272201547, 0.435153550], 

236 [4.146999724, -3.145888174, 0.315408858], 

237 [2.689901744, -2.270442069, 0.133172072]]}, 

238 

239 'Adenine-thymine_complex_stack': { 

240 'description': "Complex, S22, S26, stack, dispersion bonded, nucleic base", 

241 'name': "Adenine-thymine_complex_stack", 

242 's26_number': "15", 

243 'interaction energy CC': -0.5056, 

244 'interaction energies s22x5': [-0.3465, -0.5299, -0.3569, -0.1409, -0.0399], 

245 'offset': -0.0243, 

246 'symbols': 'NCHNCCNHHNCHNCHNCHCCHHHCONHCOH', 

247 'magmoms': None, 

248 'dimer atoms': [15, 15], 

249 # Optimisation level: MP2/cc-pVTZ 

250 'positions': [[0.2793014, 2.4068393, -0.6057517], 

251 [-1.0848570, 2.4457461, -0.5511608], 

252 [-1.6594403, 3.0230294, -1.2560905], 

253 [-1.5977117, 1.7179877, 0.4287543], 

254 [-0.4897255, 1.1714358, 1.0301910], 

255 [-0.3461366, 0.2914710, 2.1172343], 

256 [-1.4187090, -0.1677767, 2.8101441], 

257 [-1.2388750, -0.9594802, 3.4047578], 

258 [-2.2918734, -0.1788223, 2.3073619], 

259 [0.8857630, -0.0700763, 2.4919494], 

260 [1.9352348, 0.4072878, 1.7968022], 

261 [2.9060330, 0.0788414, 2.1458181], 

262 [1.9409775, 1.2242019, 0.7402202], 

263 [0.6952186, 1.5779858, 0.4063984], 

264 [0.8610073, 2.8298045, -1.3104502], 

265 [1.2754606, -0.6478993, -1.9779104], 

266 [1.4130533, -1.5536850, -0.9550667], 

267 [2.4258769, -1.8670780, -0.7468778], 

268 [0.3575976, -2.0239499, -0.2530575], 

269 [0.4821292, -3.0179494, 0.8521221], 

270 [0.1757705, -2.5756065, 1.7986281], 

271 [-0.1601691, -3.8770412, 0.6639498], 

272 [1.5112443, -3.3572767, 0.9513659], 

273 [-0.9684711, -1.5298112, -0.5939792], 

274 [-2.0029280, -1.8396957, -0.0199453], 

275 [-0.9956916, -0.6383870, -1.6720420], 

276 [-1.9014057, -0.2501720, -1.8985760], 

277 [0.0684702, -0.1191762, -2.3763759], 

278 [-0.0397875, 0.7227006, -3.2531083], 

279 [2.0853289, -0.2760176, -2.4454577]], 

280 'positions 0.9': [[0.067390759, 1.213806097, -1.171192513], 

281 [-0.034440687, 0.160916029, -2.035179690], 

282 [-0.037909102, 0.307694674, -3.102311444], 

283 [-0.122286497, -1.014214485, -1.431659388], 

284 [-0.061278153, -0.690156063, -0.097738525], 

285 [-0.083866474, -1.480006435, 1.065121981], 

286 [-0.207551291, -2.830167865, 1.008466281], 

287 [0.020236002, -3.318294510, 1.858492777], 

288 [0.100823981, -3.261839820, 0.151791829], 

289 [-0.015107287, -0.872886238, 2.254820437], 

290 [0.095534438, 0.468473589, 2.286592142], 

291 [0.148443656, 0.902433537, 3.277055537], 

292 [0.150791629, 1.330817541, 1.268232413], 

293 [0.061278153, 0.690156063, 0.097738525], 

294 [0.213123816, 2.178532043, -1.420082564], 

295 [2.995457244, 1.318912569, 0.115169333], 

296 [3.033773997, 0.544134785, 1.248235461], 

297 [3.166936649, 1.084216460, 2.174491246], 

298 [2.913123372, -0.802036026, 1.213306349], 

299 [2.965573998, -1.664227788, 2.429380731], 

300 [2.009790775, -2.161867438, 2.585037720], 

301 [3.726416066, -2.435033978, 2.315487569], 

302 [3.189128467, -1.070628980, 3.313538183], 

303 [2.718644614, -1.440326451, -0.080379664], 

304 [2.558245305, -2.640081851, -0.255033817], 

305 [2.729839539, -0.560837886, -1.168484485], 

306 [2.554150647, -0.977998743, -2.072617562], 

307 [2.814781928, 0.814169728, -1.152798148], 

308 [2.732113465, 1.513854058, -2.149163262], 

309 [3.033823338, 2.322516737, 0.179118562]], 

310 'positions 1.0': [[0.067390759000000, 1.213806097000000, -1.171192513000000], 

311 [-0.034440687000000, 0.160916029000000, -2.035179690000000], 

312 [-0.037909102000000, 0.307694674000000, -3.102311444000000], 

313 [-0.122286497000000, -1.014214485000000, -1.431659388000000], 

314 [-0.061278153000000, -0.690156063000000, -0.097738525000000], 

315 [-0.083866474000000, -1.480006435000000, 1.065121981000000], 

316 [-0.207551291000000, -2.830167865000000, 1.008466281000000], 

317 [0.020236002000000, -3.318294510000000, 1.858492777000000], 

318 [0.100823981000000, -3.261839820000000, 0.151791829000000], 

319 [-0.015107287000000, -0.872886238000000, 2.254820437000000], 

320 [0.095534438000000, 0.468473589000000, 2.286592142000000], 

321 [0.148443656000000, 0.902433537000000, 3.277055537000000], 

322 [0.150791629000000, 1.330817541000000, 1.268232413000000], 

323 [0.061278153000000, 0.690156063000000, 0.097738525000000], 

324 [0.213123816000000, 2.178532043000000, -1.420082564000000], 

325 [3.314050951181818, 1.318912569000000, 0.115169333000000], 

326 [3.352367704181818, 0.544134785000000, 1.248235461000000], 

327 [3.485530356181818, 1.084216460000000, 2.174491246000000], 

328 [3.231717079181818, -0.802036026000000, 1.213306349000000], 

329 [3.284167705181818, -1.664227788000000, 2.429380731000000], 

330 [2.328384482181818, -2.161867438000000, 2.585037720000000], 

331 [4.045009773181818, -2.435033978000000, 2.315487569000000], 

332 [3.507722174181819, -1.070628980000000, 3.313538183000000], 

333 [3.037238321181818, -1.440326451000000, -0.080379664000000], 

334 [2.876839012181818, -2.640081851000000, -0.255033817000000], 

335 [3.048433246181818, -0.560837886000000, -1.168484485000000], 

336 [2.872744354181818, -0.977998743000000, -2.072617562000000], 

337 [3.133375635181818, 0.814169728000000, -1.152798148000000], 

338 [3.050707172181818, 1.513854058000000, -2.149163262000000], 

339 [3.352417045181818, 2.322516737000000, 0.179118562000000]], 

340 'positions 1.2': [[0.067390759, 1.213806097, -1.171192513], 

341 [-0.034440687, 0.160916029, -2.035179690], 

342 [-0.037909102, 0.307694674, -3.102311444], 

343 [-0.122286497, -1.014214485, -1.431659388], 

344 [-0.061278153, -0.690156063, -0.097738525], 

345 [-0.083866474, -1.480006435, 1.065121981], 

346 [-0.207551291, -2.830167865, 1.008466281], 

347 [0.020236002, -3.318294510, 1.858492777], 

348 [0.100823981, -3.261839820, 0.151791829], 

349 [-0.015107287, -0.872886238, 2.254820437], 

350 [0.095534438, 0.468473589, 2.286592142], 

351 [0.148443656, 0.902433537, 3.277055537], 

352 [0.150791629, 1.330817541, 1.268232413], 

353 [0.061278153, 0.690156063, 0.097738525], 

354 [0.213123816, 2.178532043, -1.420082564], 

355 [3.951238365, 1.318912569, 0.115169333], 

356 [3.989555118, 0.544134785, 1.248235461], 

357 [4.122717770, 1.084216460, 2.174491246], 

358 [3.868904493, -0.802036026, 1.213306349], 

359 [3.921355119, -1.664227788, 2.429380731], 

360 [2.965571896, -2.161867438, 2.585037720], 

361 [4.682197187, -2.435033978, 2.315487569], 

362 [4.144909588, -1.070628980, 3.313538183], 

363 [3.674425735, -1.440326451, -0.080379664], 

364 [3.514026426, -2.640081851, -0.255033817], 

365 [3.685620660, -0.560837886, -1.168484485], 

366 [3.509931768, -0.977998743, -2.072617562], 

367 [3.770563049, 0.814169728, -1.152798148], 

368 [3.687894586, 1.513854058, -2.149163262], 

369 [3.989604459, 2.322516737, 0.179118562]], 

370 'positions 1.5': [[0.067390759, 1.213806097, -1.171192513], 

371 [-0.034440687, 0.160916029, -2.035179690], 

372 [-0.037909102, 0.307694674, -3.102311444], 

373 [-0.122286497, -1.014214485, -1.431659388], 

374 [-0.061278153, -0.690156063, -0.097738525], 

375 [-0.083866474, -1.480006435, 1.065121981], 

376 [-0.207551291, -2.830167865, 1.008466281], 

377 [0.020236002, -3.318294510, 1.858492777], 

378 [0.100823981, -3.261839820, 0.151791829], 

379 [-0.015107287, -0.872886238, 2.254820437], 

380 [0.095534438, 0.468473589, 2.286592142], 

381 [0.148443656, 0.902433537, 3.277055537], 

382 [0.150791629, 1.330817541, 1.268232413], 

383 [0.061278153, 0.690156063, 0.097738525], 

384 [0.213123816, 2.178532043, -1.420082564], 

385 [4.907019487, 1.318912569, 0.115169333], 

386 [4.945336240, 0.544134785, 1.248235461], 

387 [5.078498892, 1.084216460, 2.174491246], 

388 [4.824685615, -0.802036026, 1.213306349], 

389 [4.877136241, -1.664227788, 2.429380731], 

390 [3.921353018, -2.161867438, 2.585037720], 

391 [5.637978309, -2.435033978, 2.315487569], 

392 [5.100690710, -1.070628980, 3.313538183], 

393 [4.630206857, -1.440326451, -0.080379664], 

394 [4.469807548, -2.640081851, -0.255033817], 

395 [4.641401782, -0.560837886, -1.168484485], 

396 [4.465712890, -0.977998743, -2.072617562], 

397 [4.726344171, 0.814169728, -1.152798148], 

398 [4.643675708, 1.513854058, -2.149163262], 

399 [4.945385581, 2.322516737, 0.179118562]], 

400 'positions 2.0': [[0.067390759, 1.213806097, -1.171192513], 

401 [-0.034440687, 0.160916029, -2.035179690], 

402 [-0.037909102, 0.307694674, -3.102311444], 

403 [-0.122286497, -1.014214485, -1.431659388], 

404 [-0.061278153, -0.690156063, -0.097738525], 

405 [-0.083866474, -1.480006435, 1.065121981], 

406 [-0.207551291, -2.830167865, 1.008466281], 

407 [0.020236002, -3.318294510, 1.858492777], 

408 [0.100823981, -3.261839820, 0.151791829], 

409 [-0.015107287, -0.872886238, 2.254820437], 

410 [0.095534438, 0.468473589, 2.286592142], 

411 [0.148443656, 0.902433537, 3.277055537], 

412 [0.150791629, 1.330817541, 1.268232413], 

413 [0.061278153, 0.690156063, 0.097738525], 

414 [0.213123816, 2.178532043, -1.420082564], 

415 [6.499988023, 1.318912569, 0.115169333], 

416 [6.538304776, 0.544134785, 1.248235461], 

417 [6.671467428, 1.084216460, 2.174491246], 

418 [6.417654151, -0.802036026, 1.213306349], 

419 [6.470104777, -1.664227788, 2.429380731], 

420 [5.514321554, -2.161867438, 2.585037720], 

421 [7.230946845, -2.435033978, 2.315487569], 

422 [6.693659246, -1.070628980, 3.313538183], 

423 [6.223175393, -1.440326451, -0.080379664], 

424 [6.062776084, -2.640081851, -0.255033817], 

425 [6.234370318, -0.560837886, -1.168484485], 

426 [6.058681426, -0.977998743, -2.072617562], 

427 [6.319312707, 0.814169728, -1.152798148], 

428 [6.236644244, 1.513854058, -2.149163262], 

429 [6.538354117, 2.322516737, 0.179118562]]}, 

430 

431 'Adenine-thymine_Watson-Crick_complex': { 

432 'description': "Complex, S22, S26, 2 h-bonds, double h-bond, nucleic base", 

433 'name': "Adenine-thymine_Watson-Crick_complex", 

434 's26_number': "07", 

435 'interaction energy CC': -0.7259, 

436 'interaction energies s22x5': [-0.6513, -0.7099, -0.5767, -0.3222, -0.1123], 

437 'offset': 0.0160, 

438 'symbols': 'NCCCNCNCNNHHHHHNCCCNCCOOHHHHHH', 

439 'magmoms': None, 

440 'dimer atoms': [15, 15], 

441 # Optimisation level: MP2/cc-pVTZ 

442 'positions': [[0.9350155, -0.0279801, -0.3788916], 

443 [1.6739638, -0.0357766, 0.7424316], 

444 [3.0747955, -0.0094480, 0.5994562], 

445 [3.5646109, 0.0195446, -0.7059872], 

446 [2.8531510, 0.0258031, -1.8409596], 

447 [1.5490760, 0.0012569, -1.5808009], 

448 [4.0885824, -0.0054429, 1.5289786], 

449 [5.1829921, 0.0253971, 0.7872176], 

450 [4.9294871, 0.0412404, -0.5567274], 

451 [1.0716177, -0.0765366, 1.9391390], 

452 [0.8794435, 0.0050260, -2.4315709], 

453 [6.1882591, 0.0375542, 1.1738824], 

454 [5.6035368, 0.0648755, -1.3036811], 

455 [0.0586915, -0.0423765, 2.0039181], 

456 [1.6443796, -0.0347395, 2.7619159], 

457 [-3.9211729, -0.0009646, -1.5163659], 

458 [-4.6136833, 0.0169051, -0.3336520], 

459 [-3.9917387, 0.0219348, 0.8663338], 

460 [-2.5361367, 0.0074651, 0.8766724], 

461 [-1.9256484, -0.0110593, -0.3638948], 

462 [-2.5395897, -0.0149474, -1.5962357], 

463 [-4.7106131, 0.0413373, 2.1738637], 

464 [-1.8674730, 0.0112093, 1.9120833], 

465 [-1.9416783, -0.0291878, -2.6573783], 

466 [-4.4017172, -0.0036078, -2.4004924], 

467 [-0.8838255, -0.0216168, -0.3784269], 

468 [-5.6909220, 0.0269347, -0.4227183], 

469 [-4.4439282, -0.8302573, 2.7695655], 

470 [-4.4267056, 0.9186178, 2.7530256], 

471 [-5.7883971, 0.0505530, 2.0247280]], 

472 'positions 0.9': [[0.000000000, 0.000000000, 0.000000000], 

473 [-0.738685058, -0.157889771, 1.110355410], 

474 [-2.139452884, -0.168053559, 0.964712563], 

475 [-2.629497187, -0.008665792, -0.331201352], 

476 [-1.918309833, 0.152634753, -1.454844039], 

477 [-0.614262216, 0.143659867, -1.193547121], 

478 [-3.152980999, -0.310697201, 1.883518666], 

479 [-4.247466012, -0.237200328, 1.144874976], 

480 [-3.994250734, -0.056604504, -0.187030096], 

481 [-0.136179412, -0.289433845, 2.300428025], 

482 [0.055161346, 0.265959015, -2.035655088], 

483 [-5.252585445, -0.308958331, 1.525406574], 

484 [-4.668404863, 0.026245320, -0.929656824], 

485 [0.876876426, -0.329105732, 2.359811410], 

486 [-0.708581316, -0.452407073, 3.108240602], 

487 [4.674076612, 0.155627547, -1.128075158], 

488 [5.366947235, -0.031573530, 0.039652507], 

489 [4.745331442, -0.213180550, 1.225999310], 

490 [3.289690418, -0.205459536, 1.237959001], 

491 [2.678823212, -0.008913767, 0.013109028], 

492 [3.292432779, 0.176239188, -1.205417098], 

493 [5.464603172, -0.419950938, 2.517000917], 

494 [2.621308338, -0.362031655, 2.261654302], 

495 [2.694203350, 0.342506569, -2.253367774], 

496 [5.154382378, 0.288458351, -2.002300903], 

497 [1.636966971, 0.000000000, 0.000000000], 

498 [6.444191927, -0.024779868, -0.049650000], 

499 [5.195022957, 0.354841198, 3.233018736], 

500 [5.183915029, -1.373098243, 2.962397530], 

501 [6.542374655, -0.403617008, 2.368385087]], 

502 'positions 1.0': [[0.000000000000000, 0.000000000000000, 0.000000000000000], 

503 [-0.738685058000000, -0.157889771000000, 1.110355410000000], 

504 [-2.139452884000000, -0.168053559000000, 0.964712563000000], 

505 [-2.629497187000000, -0.008665792000000, -0.331201352000000], 

506 [-1.918309833000000, 0.152634753000000, -1.454844039000000], 

507 [-0.614262216000000, 0.143659867000000, -1.193547121000000], 

508 [-3.152980999000000, -0.310697201000000, 1.883518666000000], 

509 [-4.247466012000000, -0.237200328000000, 1.144874976000000], 

510 [-3.994250734000000, -0.056604504000000, -0.187030096000000], 

511 [-0.136179412000000, -0.289433845000000, 2.300428025000000], 

512 [0.055161346000000, 0.265959015000000, -2.035655088000000], 

513 [-5.252585445000000, -0.308958331000000, 1.525406574000000], 

514 [-4.668404863000000, 0.026245320000000, -0.929656824000000], 

515 [0.876876426000000, -0.329105732000000, 2.359811410000000], 

516 [-0.708581316000000, -0.452407073000000, 3.108240602000000], 

517 [4.855961831000000, 0.155627547000000, -1.128075158000000], 

518 [5.548832453999999, -0.031573530000000, 0.039652507000000], 

519 [4.927216661000000, -0.213180550000000, 1.225999310000000], 

520 [3.471575637000000, -0.205459536000000, 1.237959001000000], 

521 [2.860708431000000, -0.008913767000000, 0.013109028000000], 

522 [3.474317998000000, 0.176239188000000, -1.205417098000000], 

523 [5.646488391000000, -0.419950938000000, 2.517000917000000], 

524 [2.803193557000000, -0.362031655000000, 2.261654302000000], 

525 [2.876088569000000, 0.342506569000000, -2.253367774000000], 

526 [5.336267597000000, 0.288458351000000, -2.002300903000000], 

527 [1.818852190000000, 0.000000000000000, 0.000000000000000], 

528 [6.626077146000000, -0.024779868000000, -0.049650000000000], 

529 [5.376908176000000, 0.354841198000000, 3.233018736000000], 

530 [5.365800247999999, -1.373098243000000, 2.962397530000000], 

531 [6.724259873999999, -0.403617008000000, 2.368385087000000]], 

532 'positions 1.2': [[0.000000000, 0.000000000, 0.000000000], 

533 [-0.738685058, -0.157889771, 1.110355410], 

534 [-2.139452884, -0.168053559, 0.964712563], 

535 [-2.629497187, -0.008665792, -0.331201352], 

536 [-1.918309833, 0.152634753, -1.454844039], 

537 [-0.614262216, 0.143659867, -1.193547121], 

538 [-3.152980999, -0.310697201, 1.883518666], 

539 [-4.247466012, -0.237200328, 1.144874976], 

540 [-3.994250734, -0.056604504, -0.187030096], 

541 [-0.136179412, -0.289433845, 2.300428025], 

542 [0.055161346, 0.265959015, -2.035655088], 

543 [-5.252585445, -0.308958331, 1.525406574], 

544 [-4.668404863, 0.026245320, -0.929656824], 

545 [0.876876426, -0.329105732, 2.359811410], 

546 [-0.708581316, -0.452407073, 3.108240602], 

547 [5.219732269, 0.155627547, -1.128075158], 

548 [5.912602892, -0.031573530, 0.039652507], 

549 [5.290987099, -0.213180550, 1.225999310], 

550 [3.835346075, -0.205459536, 1.237959001], 

551 [3.224478869, -0.008913767, 0.013109028], 

552 [3.838088436, 0.176239188, -1.205417098], 

553 [6.010258829, -0.419950938, 2.517000917], 

554 [3.166963995, -0.362031655, 2.261654302], 

555 [3.239859007, 0.342506569, -2.253367774], 

556 [5.700038035, 0.288458351, -2.002300903], 

557 [2.182622628, 0.000000000, 0.000000000], 

558 [6.989847584, -0.024779868, -0.049650000], 

559 [5.740678614, 0.354841198, 3.233018736], 

560 [5.729570686, -1.373098243, 2.962397530], 

561 [7.088030312, -0.403617008, 2.368385087]], 

562 'positions 1.5': [[0.000000000, 0.000000000, 0.000000000], 

563 [-0.738685058, -0.157889771, 1.110355410], 

564 [-2.139452884, -0.168053559, 0.964712563], 

565 [-2.629497187, -0.008665792, -0.331201352], 

566 [-1.918309833, 0.152634753, -1.454844039], 

567 [-0.614262216, 0.143659867, -1.193547121], 

568 [-3.152980999, -0.310697201, 1.883518666], 

569 [-4.247466012, -0.237200328, 1.144874976], 

570 [-3.994250734, -0.056604504, -0.187030096], 

571 [-0.136179412, -0.289433845, 2.300428025], 

572 [0.055161346, 0.265959015, -2.035655088], 

573 [-5.252585445, -0.308958331, 1.525406574], 

574 [-4.668404863, 0.026245320, -0.929656824], 

575 [0.876876426, -0.329105732, 2.359811410], 

576 [-0.708581316, -0.452407073, 3.108240602], 

577 [5.765387926, 0.155627547, -1.128075158], 

578 [6.458258549, -0.031573530, 0.039652507], 

579 [5.836642756, -0.213180550, 1.225999310], 

580 [4.381001732, -0.205459536, 1.237959001], 

581 [3.770134526, -0.008913767, 0.013109028], 

582 [4.383744093, 0.176239188, -1.205417098], 

583 [6.555914486, -0.419950938, 2.517000917], 

584 [3.712619652, -0.362031655, 2.261654302], 

585 [3.785514664, 0.342506569, -2.253367774], 

586 [6.245693692, 0.288458351, -2.002300903], 

587 [2.728278285, 0.000000000, 0.000000000], 

588 [7.535503241, -0.024779868, -0.049650000], 

589 [6.286334271, 0.354841198, 3.233018736], 

590 [6.275226343, -1.373098243, 2.962397530], 

591 [7.633685969, -0.403617008, 2.368385087]], 

592 'positions 2.0': [[0.000000000, 0.000000000, 0.000000000], 

593 [-0.738685058, -0.157889771, 1.110355410], 

594 [-2.139452884, -0.168053559, 0.964712563], 

595 [-2.629497187, -0.008665792, -0.331201352], 

596 [-1.918309833, 0.152634753, -1.454844039], 

597 [-0.614262216, 0.143659867, -1.193547121], 

598 [-3.152980999, -0.310697201, 1.883518666], 

599 [-4.247466012, -0.237200328, 1.144874976], 

600 [-3.994250734, -0.056604504, -0.187030096], 

601 [-0.136179412, -0.289433845, 2.300428025], 

602 [0.055161346, 0.265959015, -2.035655088], 

603 [-5.252585445, -0.308958331, 1.525406574], 

604 [-4.668404863, 0.026245320, -0.929656824], 

605 [0.876876426, -0.329105732, 2.359811410], 

606 [-0.708581316, -0.452407073, 3.108240602], 

607 [6.674814021, 0.155627547, -1.128075158], 

608 [7.367684644, -0.031573530, 0.039652507], 

609 [6.746068851, -0.213180550, 1.225999310], 

610 [5.290427827, -0.205459536, 1.237959001], 

611 [4.679560621, -0.008913767, 0.013109028], 

612 [5.293170188, 0.176239188, -1.205417098], 

613 [7.465340581, -0.419950938, 2.517000917], 

614 [4.622045747, -0.362031655, 2.261654302], 

615 [4.694940759, 0.342506569, -2.253367774], 

616 [7.155119787, 0.288458351, -2.002300903], 

617 [3.637704380, 0.000000000, 0.000000000], 

618 [8.444929336, -0.024779868, -0.049650000], 

619 [7.195760366, 0.354841198, 3.233018736], 

620 [7.184652438, -1.373098243, 2.962397530], 

621 [8.543112064, -0.403617008, 2.368385087]]}, 

622 

623 'Ammonia_dimer': { 

624 'description': "Complex, S22, S26, 2 h-bonds", 

625 'name': "Ammonia_dimer", 

626 's26_number': "01", 

627 'interaction energy CC': -0.1375, 

628 'interaction energies s22x5': [-0.1045, -0.1362, -0.1023, -0.0481, -0.0156], 

629 'offset': 0.0013, 

630 'symbols': 'NHHHNHHH', 

631 'magmoms': None, 

632 'dimer atoms': [4, 4], 

633 # Optimisation level: CCSD(T)/cc-pVQZ 

634 'positions': [[-1.578718, -0.046611, 0.000000], 

635 [-2.158621, 0.136396, -0.809565], 

636 [-2.158621, 0.136396, 0.809565], 

637 [-0.849471, 0.658193, 0.000000], 

638 [1.578718, 0.046611, 0.000000], 

639 [2.158621, -0.136396, -0.809565], 

640 [0.849471, -0.658193, 0.000000], 

641 [2.158621, -0.136396, 0.809565]], 

642 'positions 0.9': [[-0.535020551, -0.861570006, 0.000000000], 

643 [-1.142058700, -0.825740733, -0.809565000], 

644 [-1.142058700, -0.825740733, 0.809565000], 

645 [0.000000000, 0.000000000, 0.000000000], 

646 [2.253621272, 0.000000000, 0.000000000], 

647 [2.860659421, -0.035829274, -0.809565000], 

648 [1.718600721, -0.861570006, 0.000000000], 

649 [2.860659421, -0.035829274, 0.809565000]], 

650 'positions 1.0': [[-0.535020551000000, -0.861570006000000, 0.000000000000000], 

651 [-1.142058700000000, -0.825740733000000, -0.809565000000000], 

652 [-1.142058700000000, -0.825740733000000, 0.809565000000000], 

653 [0.000000000000000, 0.000000000000000, 0.000000000000000], 

654 [2.504023635454546, 0.000000000000000, 0.000000000000000], 

655 [3.111061784454545, -0.035829274000000, -0.809565000000000], 

656 [1.969003084454545, -0.861570006000000, 0.000000000000000], 

657 [3.111061784454545, -0.035829274000000, 0.809565000000000]], 

658 'positions 1.2': [[-0.535020551, -0.861570006, 0.000000000], 

659 [-1.142058700, -0.825740733, -0.809565000], 

660 [-1.142058700, -0.825740733, 0.809565000], 

661 [0.000000000, 0.000000000, 0.000000000], 

662 [3.004828362, 0.000000000, 0.000000000], 

663 [3.611866511, -0.035829274, -0.809565000], 

664 [2.469807811, -0.861570006, 0.000000000], 

665 [3.611866511, -0.035829274, 0.809565000]], 

666 'positions 1.5': [[-0.535020551, -0.861570006, 0.000000000], 

667 [-1.142058700, -0.825740733, -0.809565000], 

668 [-1.142058700, -0.825740733, 0.809565000], 

669 [0.000000000, 0.000000000, 0.000000000], 

670 [3.756035452, 0.000000000, 0.000000000], 

671 [4.363073601, -0.035829274, -0.809565000], 

672 [3.221014901, -0.861570006, 0.000000000], 

673 [4.363073601, -0.035829274, 0.809565000]], 

674 'positions 2.0': [[-0.535020551, -0.861570006, 0.000000000], 

675 [-1.142058700, -0.825740733, -0.809565000], 

676 [-1.142058700, -0.825740733, 0.809565000], 

677 [0.000000000, 0.000000000, 0.000000000], 

678 [5.008047270, 0.000000000, 0.000000000], 

679 [5.615085419, -0.035829274, -0.809565000], 

680 [4.473026719, -0.861570006, 0.000000000], 

681 [5.615085419, -0.035829274, 0.809565000]]}, 

682 

683 'Benzene-methane_complex': { 

684 'description': "Complex, S22, S26, stack, dispersion bonded", 

685 'name': "Benzene-methane_complex", 

686 's26_number': "10", 

687 'interaction energy CC': -0.0629, 

688 'interaction energies s22x5': [-0.0473, -0.0650, -0.0490, -0.0208, -0.0052], 

689 'offset': -0.0021, 

690 'symbols': 'CCCCCCHHHHHHCHHHH', 

691 'magmoms': None, 

692 'dimer atoms': [12, 5], 

693 # Optimisation level: MP2/cc-pVTZ 

694 'positions': [[1.3932178, 0.0362913, -0.6332803], 

695 [0.7280364, -1.1884015, -0.6333017], 

696 [-0.6651797, -1.2247077, -0.6332803], 

697 [-1.3932041, -0.0362972, -0.6333017], 

698 [-0.7280381, 1.1884163, -0.6332803], 

699 [0.6651677, 1.2246987, -0.6333017], 

700 [2.4742737, 0.0644484, -0.6317240], 

701 [1.2929588, -2.1105409, -0.6317401], 

702 [-1.1813229, -2.1750081, -0.6317240], 

703 [-2.4742614, -0.0644647, -0.6317401], 

704 [-1.2929508, 2.1105596, -0.6317240], 

705 [1.1813026, 2.1750056, -0.6317401], 

706 [0.0000000, 0.0000000, 3.0826195], 

707 [0.5868776, 0.8381742, 3.4463772], 

708 [-1.0193189, 0.0891638, 3.4463772], 

709 [0.0000000, 0.0000000, 1.9966697], 

710 [0.4324413, -0.9273380, 3.446377]], 

711 'positions 0.9': [[0.000011002, 0.036291078, -1.393218002], 

712 [-0.000011075, -1.188401879, -0.728035925], 

713 [0.000010922, -1.224707791, 0.665180078], 

714 [-0.000011002, -0.036296745, 1.393204002], 

715 [0.000011075, 1.188416213, 0.728037925], 

716 [-0.000010922, 1.224699125, -0.665168078], 

717 [0.001567004, 0.064448010, -2.474274004], 

718 [0.001550866, -2.110540915, -1.292958866], 

719 [0.001566862, -2.175007759, 1.181323138], 

720 [0.001550996, -0.064464677, 2.474261004], 

721 [0.001567134, 2.110560249, 1.292950866], 

722 [0.001551138, 2.175006092, -1.181303138], 

723 [3.452913900, -0.000000069, 0.000000000], 

724 [3.816671953, 0.838173871, -0.586878053], 

725 [3.816671906, 0.089163973, 1.019318994], 

726 [2.366964900, 0.000000000, 0.000000000], 

727 [3.816671841, -0.927338119, -0.432440941]], 

728 'positions 1.0': [[0.000011002000000, 0.036291078000000, -1.393218002000000], 

729 [-0.000011075000000, -1.188401879000000, -0.728035925000000], 

730 [0.000010922000000, -1.224707791000000, 0.665180078000000], 

731 [-0.000011002000000, -0.036296745000000, 1.393204002000000], 

732 [0.000011075000000, 1.188416213000000, 0.728037925000000], 

733 [-0.000010922000000, 1.224699125000000, -0.665168078000000], 

734 [0.001567004000000, 0.064448010000000, -2.474274004000000], 

735 [0.001550866000000, -2.110540915000000, -1.292958866000000], 

736 [0.001566862000000, -2.175007759000000, 1.181323138000000], 

737 [0.001550996000000, -0.064464677000000, 2.474261004000000], 

738 [0.001567134000000, 2.110560249000000, 1.292950866000000], 

739 [0.001551138000000, 2.175006092000000, -1.181303138000000], 

740 [3.715910000000000, -0.000000069000000, 0.000000000000000], 

741 [4.079668053000000, 0.838173871000000, -0.586878053000000], 

742 [4.079668005999999, 0.089163973000000, 1.019318994000000], 

743 [2.629961000000000, 0.000000000000000, 0.000000000000000], 

744 [4.079667940999999, -0.927338119000000, -0.432440941000000]], 

745 'positions 1.2': [[0.000011002, 0.036291078, -1.393218002], 

746 [-0.000011075, -1.188401879, -0.728035925], 

747 [0.000010922, -1.224707791, 0.665180078], 

748 [-0.000011002, -0.036296745, 1.393204002], 

749 [0.000011075, 1.188416213, 0.728037925], 

750 [-0.000010922, 1.224699125, -0.665168078], 

751 [0.001567004, 0.064448010, -2.474274004], 

752 [0.001550866, -2.110540915, -1.292958866], 

753 [0.001566862, -2.175007759, 1.181323138], 

754 [0.001550996, -0.064464677, 2.474261004], 

755 [0.001567134, 2.110560249, 1.292950866], 

756 [0.001551138, 2.175006092, -1.181303138], 

757 [4.241902200, -0.000000069, 0.000000000], 

758 [4.605660253, 0.838173871, -0.586878053], 

759 [4.605660206, 0.089163973, 1.019318994], 

760 [3.155953200, 0.000000000, 0.000000000], 

761 [4.605660141, -0.927338119, -0.432440941]], 

762 'positions 1.5': [[0.000011002, 0.036291078, -1.393218002], 

763 [-0.000011075, -1.188401879, -0.728035925], 

764 [0.000010922, -1.224707791, 0.665180078], 

765 [-0.000011002, -0.036296745, 1.393204002], 

766 [0.000011075, 1.188416213, 0.728037925], 

767 [-0.000010922, 1.224699125, -0.665168078], 

768 [0.001567004, 0.064448010, -2.474274004], 

769 [0.001550866, -2.110540915, -1.292958866], 

770 [0.001566862, -2.175007759, 1.181323138], 

771 [0.001550996, -0.064464677, 2.474261004], 

772 [0.001567134, 2.110560249, 1.292950866], 

773 [0.001551138, 2.175006092, -1.181303138], 

774 [5.030890500, -0.000000069, 0.000000000], 

775 [5.394648553, 0.838173871, -0.586878053], 

776 [5.394648506, 0.089163973, 1.019318994], 

777 [3.944941500, 0.000000000, 0.000000000], 

778 [5.394648441, -0.927338119, -0.432440941]], 

779 'positions 2.0': [[0.000011002, 0.036291078, -1.393218002], 

780 [-0.000011075, -1.188401879, -0.728035925], 

781 [0.000010922, -1.224707791, 0.665180078], 

782 [-0.000011002, -0.036296745, 1.393204002], 

783 [0.000011075, 1.188416213, 0.728037925], 

784 [-0.000010922, 1.224699125, -0.665168078], 

785 [0.001567004, 0.064448010, -2.474274004], 

786 [0.001550866, -2.110540915, -1.292958866], 

787 [0.001566862, -2.175007759, 1.181323138], 

788 [0.001550996, -0.064464677, 2.474261004], 

789 [0.001567134, 2.110560249, 1.292950866], 

790 [0.001551138, 2.175006092, -1.181303138], 

791 [6.345871000, -0.000000069, 0.000000000], 

792 [6.709629053, 0.838173871, -0.586878053], 

793 [6.709629006, 0.089163973, 1.019318994], 

794 [5.259922000, 0.000000000, 0.000000000], 

795 [6.709628941, -0.927338119, -0.432440941]]}, 

796 

797 'Benzene-ammonia_complex': { 

798 'description': "Complex, S22, S26", 

799 'name': "Benzene-ammonia_complex", 

800 's26_number': "18", 

801 'interaction energy CC': -0.1006, 

802 'interaction energies s22x5': [-0.0885, -0.1019, -0.0759, -0.0369, -0.0121], 

803 'offset': -0.0013, 

804 'symbols': 'CCCCCCHHHHHHNHHH', 

805 'magmoms': None, 

806 'dimer atoms': [12, 4], 

807 # Optimisation level: MP2/cc-pVTZ 

808 'positions': [[-0.7392810, 0.5158785, -1.2071079], 

809 [-1.4261442, 0.3965455, 0.0000000], 

810 [-0.7392810, 0.5158785, 1.2071079], 

811 [0.6342269, 0.7546398, 1.2070735], 

812 [1.3210434, 0.8737566, 0.0000000], 

813 [0.6342269, 0.7546398, -1.2070735], 

814 [-1.2719495, 0.4206316, -2.1432894], 

815 [-2.4902205, 0.2052381, 0.0000000], 

816 [-1.2719495, 0.4206316, 2.1432894], 

817 [1.1668005, 0.8474885, 2.1436950], 

818 [2.3863585, 1.0596312, 0.0000000], 

819 [1.1668005, 0.8474885, -2.1436950], 

820 [0.1803930, -2.9491231, 0.0000000], 

821 [0.7595495, -3.1459477, -0.8060729], 

822 [0.7595495, -3.1459477, 0.8060729], 

823 [0.0444167, -1.9449399, 0.0000000]], 

824 'positions 0.9': [[0.000000000, 0.000000000, -1.207108000], 

825 [-0.094723910, -0.690687169, 0.000000000], 

826 [0.000000000, 0.000000000, 1.207108000], 

827 [0.189293052, 1.381194838, 1.207073000], 

828 [0.284209467, 2.071771374, 0.000000000], 

829 [0.189293052, 1.381194838, -1.207073000], 

830 [-0.070884435, -0.536454706, -2.143289000], 

831 [-0.235335157, -1.762640796, 0.000000000], 

832 [-0.070884435, -0.536454706, 2.143289000], 

833 [0.262434233, 1.916830087, 2.143695000], 

834 [0.430373810, 3.143257869, 0.000000000], 

835 [0.262434233, 1.916830087, -2.143695000], 

836 [3.322432676, -0.175158455, 0.000000000], 

837 [3.685723470, 0.316960994, -0.806073000], 

838 [3.685723470, 0.316960994, 0.806073000], 

839 [2.324338249, 0.000000000, 0.000000000]], 

840 'positions 1.0': [[0.000000000000000, 0.000000000000000, -1.207108000000000], 

841 [-0.094723910000000, -0.690687169000000, 0.000000000000000], 

842 [0.000000000000000, 0.000000000000000, 1.207108000000000], 

843 [0.189293052000000, 1.381194838000000, 1.207073000000000], 

844 [0.284209467000000, 2.071771374000000, 0.000000000000000], 

845 [0.189293052000000, 1.381194838000000, -1.207073000000000], 

846 [-0.070884435000000, -0.536454706000000, -2.143289000000000], 

847 [-0.235335157000000, -1.762640796000000, 0.000000000000000], 

848 [-0.070884435000000, -0.536454706000000, 2.143289000000000], 

849 [0.262434233000000, 1.916830087000000, 2.143695000000000], 

850 [0.430373810000000, 3.143257869000000, 0.000000000000000], 

851 [0.262434233000000, 1.916830087000000, -2.143695000000000], 

852 [3.580692481363636, -0.175158455000000, 0.000000000000000], 

853 [3.943983275363637, 0.316960994000000, -0.806073000000000], 

854 [3.943983275363637, 0.316960994000000, 0.806073000000000], 

855 [2.582598054363637, 0.000000000000000, 0.000000000000000]], 

856 'positions 1.2': [[0.000000000, 0.000000000, -1.207108000], 

857 [-0.094723910, -0.690687169, 0.000000000], 

858 [0.000000000, 0.000000000, 1.207108000], 

859 [0.189293052, 1.381194838, 1.207073000], 

860 [0.284209467, 2.071771374, 0.000000000], 

861 [0.189293052, 1.381194838, -1.207073000], 

862 [-0.070884435, -0.536454706, -2.143289000], 

863 [-0.235335157, -1.762640796, 0.000000000], 

864 [-0.070884435, -0.536454706, 2.143289000], 

865 [0.262434233, 1.916830087, 2.143695000], 

866 [0.430373810, 3.143257869, 0.000000000], 

867 [0.262434233, 1.916830087, -2.143695000], 

868 [4.097212092, -0.175158455, 0.000000000], 

869 [4.460502886, 0.316960994, -0.806073000], 

870 [4.460502886, 0.316960994, 0.806073000], 

871 [3.099117665, 0.000000000, 0.000000000]], 

872 'positions 1.5': [[0.000000000, 0.000000000, -1.207108000], 

873 [-0.094723910, -0.690687169, 0.000000000], 

874 [0.000000000, 0.000000000, 1.207108000], 

875 [0.189293052, 1.381194838, 1.207073000], 

876 [0.284209467, 2.071771374, 0.000000000], 

877 [0.189293052, 1.381194838, -1.207073000], 

878 [-0.070884435, -0.536454706, -2.143289000], 

879 [-0.235335157, -1.762640796, 0.000000000], 

880 [-0.070884435, -0.536454706, 2.143289000], 

881 [0.262434233, 1.916830087, 2.143695000], 

882 [0.430373810, 3.143257869, 0.000000000], 

883 [0.262434233, 1.916830087, -2.143695000], 

884 [4.871991508, -0.175158455, 0.000000000], 

885 [5.235282302, 0.316960994, -0.806073000], 

886 [5.235282302, 0.316960994, 0.806073000], 

887 [3.873897081, 0.000000000, 0.000000000]], 

888 'positions 2.0': [[0.000000000, 0.000000000, -1.207108000], 

889 [-0.094723910, -0.690687169, 0.000000000], 

890 [0.000000000, 0.000000000, 1.207108000], 

891 [0.189293052, 1.381194838, 1.207073000], 

892 [0.284209467, 2.071771374, 0.000000000], 

893 [0.189293052, 1.381194838, -1.207073000], 

894 [-0.070884435, -0.536454706, -2.143289000], 

895 [-0.235335157, -1.762640796, 0.000000000], 

896 [-0.070884435, -0.536454706, 2.143289000], 

897 [0.262434233, 1.916830087, 2.143695000], 

898 [0.430373810, 3.143257869, 0.000000000], 

899 [0.262434233, 1.916830087, -2.143695000], 

900 [6.163290535, -0.175158455, 0.000000000], 

901 [6.526581329, 0.316960994, -0.806073000], 

902 [6.526581329, 0.316960994, 0.806073000], 

903 [5.165196108, 0.000000000, 0.000000000]]}, 

904 

905 'Benzene_dimer_parallel_displaced': { 

906 'description': "Complex, S22, S26, stack, dispersion bonded", 

907 'name': "Benzene_dimer_parallel_displaced", 

908 's26_number': "11", 

909 'interaction energy CC': -0.1136, 

910 'interaction energies s22x5': [-0.0065, -0.1219, -0.0833, -0.0230, -0.0030], 

911 'offset': -0.0083, 

912 'symbols': 'CCCCCCHHHHHHCCCCCCHHHHHH', 

913 'magmoms': None, 

914 'dimer atoms': [12, 12], 

915 # Optimisation level: MP2/cc-pVTZ 

916 'positions': [[-1.0478252, -1.4216736, 0.0000000], 

917 [-1.4545034, -0.8554459, 1.2062048], 

918 [-1.4545034, -0.8554459, -1.2062048], 

919 [-2.2667970, 0.2771610, 1.2069539], 

920 [-2.6714781, 0.8450211, 0.0000000], 

921 [-2.2667970, 0.2771610, -1.2069539], 

922 [-1.1338534, -1.2920593, -2.1423150], 

923 [-2.5824943, 0.7163066, -2.1437977], 

924 [-3.3030422, 1.7232700, 0.0000000], 

925 [-2.5824943, 0.7163066, 2.1437977], 

926 [-1.1338534, -1.2920593, 2.1423150], 

927 [-0.4060253, -2.2919049, 0.0000000], 

928 [1.0478252, 1.4216736, 0.0000000], 

929 [1.4545034, 0.8554459, -1.2062048], 

930 [1.4545034, 0.8554459, 1.2062048], 

931 [2.2667970, -0.2771610, -1.2069539], 

932 [2.6714781, -0.8450211, 0.0000000], 

933 [2.2667970, -0.2771610, 1.2069539], 

934 [0.4060253, 2.2919049, 0.0000000], 

935 [1.1338534, 1.2920593, 2.1423150], 

936 [2.5824943, -0.7163066, 2.1437977], 

937 [3.3030422, -1.7232700, 0.0000000], 

938 [2.5824943, -0.7163066, -2.1437977], 

939 [1.1338534, 1.2920593, -2.1423150]], 

940 'positions 0.9': [[0.629051507, -1.244058476, 0.000000000], 

941 [0.314072291, -0.622134657, 1.206205000], 

942 [0.314072291, -0.622134657, -1.206205000], 

943 [-0.314813547, 0.621699240, 1.206954000], 

944 [-0.627568995, 1.244929310, 0.000000000], 

945 [-0.314813547, 0.621699240, -1.206954000], 

946 [0.563930576, -1.102778154, -2.142315000], 

947 [-0.559388819, 1.104085746, -2.143798000], 

948 [-1.116894124, 2.209685917, 0.000000000], 

949 [-0.559388819, 1.104085746, 2.143798000], 

950 [0.563930576, -1.102778154, 2.142315000], 

951 [1.129721711, -2.202462660, 0.000000000], 

952 [2.759649224, 1.244058476, 0.000000000], 

953 [3.074628440, 0.622134657, -1.206205000], 

954 [3.074628440, 0.622134657, 1.206205000], 

955 [3.703514278, -0.621699240, -1.206954000], 

956 [4.016269727, -1.244929310, 0.000000000], 

957 [3.703514278, -0.621699240, 1.206954000], 

958 [2.258979020, 2.202462660, 0.000000000], 

959 [2.824770156, 1.102778154, 2.142315000], 

960 [3.948089550, -1.104085746, 2.143798000], 

961 [4.505594855, -2.209685917, 0.000000000], 

962 [3.948089550, -1.104085746, -2.143798000], 

963 [2.824770156, 1.102778154, -2.142315000]], 

964 'positions 1.0': [[0.629051507000000, -1.244058476000000, 0.000000000000000], 

965 [0.314072291000000, -0.622134657000000, 1.206205000000000], 

966 [0.314072291000000, -0.622134657000000, -1.206205000000000], 

967 [-0.314813547000000, 0.621699240000000, 1.206954000000000], 

968 [-0.627568995000000, 1.244929310000000, 0.000000000000000], 

969 [-0.314813547000000, 0.621699240000000, -1.206954000000000], 

970 [0.563930576000000, -1.102778154000000, -2.142315000000000], 

971 [-0.559388819000000, 1.104085746000000, -2.143798000000000], 

972 [-1.116894124000000, 2.209685917000000, 0.000000000000000], 

973 [-0.559388819000000, 1.104085746000000, 2.143798000000000], 

974 [0.563930576000000, -1.102778154000000, 2.142315000000000], 

975 [1.129721711000000, -2.202462660000000, 0.000000000000000], 

976 [3.136171527545454, 1.244058476000000, 0.000000000000000], 

977 [3.451150743545455, 0.622134657000000, -1.206205000000000], 

978 [3.451150743545455, 0.622134657000000, 1.206205000000000], 

979 [4.080036581545454, -0.621699240000000, -1.206954000000000], 

980 [4.392792030545455, -1.244929310000000, 0.000000000000000], 

981 [4.080036581545454, -0.621699240000000, 1.206954000000000], 

982 [2.635501323545455, 2.202462660000000, 0.000000000000000], 

983 [3.201292459545455, 1.102778154000000, 2.142315000000000], 

984 [4.324611853545455, -1.104085746000000, 2.143798000000000], 

985 [4.882117158545454, -2.209685917000000, 0.000000000000000], 

986 [4.324611853545455, -1.104085746000000, -2.143798000000000], 

987 [3.201292459545455, 1.102778154000000, -2.142315000000000]], 

988 'positions 1.2': [[0.629051507, -1.244058476, 0.000000000], 

989 [0.314072291, -0.622134657, 1.206205000], 

990 [0.314072291, -0.622134657, -1.206205000], 

991 [-0.314813547, 0.621699240, 1.206954000], 

992 [-0.627568995, 1.244929310, 0.000000000], 

993 [-0.314813547, 0.621699240, -1.206954000], 

994 [0.563930576, -1.102778154, -2.142315000], 

995 [-0.559388819, 1.104085746, -2.143798000], 

996 [-1.116894124, 2.209685917, 0.000000000], 

997 [-0.559388819, 1.104085746, 2.143798000], 

998 [0.563930576, -1.102778154, 2.142315000], 

999 [1.129721711, -2.202462660, 0.000000000], 

1000 [3.889216135, 1.244058476, 0.000000000], 

1001 [4.204195351, 0.622134657, -1.206205000], 

1002 [4.204195351, 0.622134657, 1.206205000], 

1003 [4.833081189, -0.621699240, -1.206954000], 

1004 [5.145836638, -1.244929310, 0.000000000], 

1005 [4.833081189, -0.621699240, 1.206954000], 

1006 [3.388545931, 2.202462660, 0.000000000], 

1007 [3.954337067, 1.102778154, 2.142315000], 

1008 [5.077656461, -1.104085746, 2.143798000], 

1009 [5.635161766, -2.209685917, 0.000000000], 

1010 [5.077656461, -1.104085746, -2.143798000], 

1011 [3.954337067, 1.102778154, -2.142315000]], 

1012 'positions 1.5': [[0.629051507, -1.244058476, 0.000000000], 

1013 [0.314072291, -0.622134657, 1.206205000], 

1014 [0.314072291, -0.622134657, -1.206205000], 

1015 [-0.314813547, 0.621699240, 1.206954000], 

1016 [-0.627568995, 1.244929310, 0.000000000], 

1017 [-0.314813547, 0.621699240, -1.206954000], 

1018 [0.563930576, -1.102778154, -2.142315000], 

1019 [-0.559388819, 1.104085746, -2.143798000], 

1020 [-1.116894124, 2.209685917, 0.000000000], 

1021 [-0.559388819, 1.104085746, 2.143798000], 

1022 [0.563930576, -1.102778154, 2.142315000], 

1023 [1.129721711, -2.202462660, 0.000000000], 

1024 [5.018783046, 1.244058476, 0.000000000], 

1025 [5.333762262, 0.622134657, -1.206205000], 

1026 [5.333762262, 0.622134657, 1.206205000], 

1027 [5.962648100, -0.621699240, -1.206954000], 

1028 [6.275403549, -1.244929310, 0.000000000], 

1029 [5.962648100, -0.621699240, 1.206954000], 

1030 [4.518112842, 2.202462660, 0.000000000], 

1031 [5.083903978, 1.102778154, 2.142315000], 

1032 [6.207223372, -1.104085746, 2.143798000], 

1033 [6.764728677, -2.209685917, 0.000000000], 

1034 [6.207223372, -1.104085746, -2.143798000], 

1035 [5.083903978, 1.102778154, -2.142315000]], 

1036 'positions 2.0': [[0.629051507, -1.244058476, 0.000000000], 

1037 [0.314072291, -0.622134657, 1.206205000], 

1038 [0.314072291, -0.622134657, -1.206205000], 

1039 [-0.314813547, 0.621699240, 1.206954000], 

1040 [-0.627568995, 1.244929310, 0.000000000], 

1041 [-0.314813547, 0.621699240, -1.206954000], 

1042 [0.563930576, -1.102778154, -2.142315000], 

1043 [-0.559388819, 1.104085746, -2.143798000], 

1044 [-1.116894124, 2.209685917, 0.000000000], 

1045 [-0.559388819, 1.104085746, 2.143798000], 

1046 [0.563930576, -1.102778154, 2.142315000], 

1047 [1.129721711, -2.202462660, 0.000000000], 

1048 [6.901394563, 1.244058476, 0.000000000], 

1049 [7.216373779, 0.622134657, -1.206205000], 

1050 [7.216373779, 0.622134657, 1.206205000], 

1051 [7.845259617, -0.621699240, -1.206954000], 

1052 [8.158015066, -1.244929310, 0.000000000], 

1053 [7.845259617, -0.621699240, 1.206954000], 

1054 [6.400724359, 2.202462660, 0.000000000], 

1055 [6.966515495, 1.102778154, 2.142315000], 

1056 [8.089834889, -1.104085746, 2.143798000], 

1057 [8.647340194, -2.209685917, 0.000000000], 

1058 [8.089834889, -1.104085746, -2.143798000], 

1059 [6.966515495, 1.102778154, -2.142315000]]}, 

1060 

1061 'Benzene_dimer_T-shaped': { 

1062 'description': "Complex, S22, S26", 

1063 'name': "Benzene_dimer_T-shaped", 

1064 's26_number': "20", 

1065 'interaction energy CC': -0.1175, 

1066 'interaction energies s22x5': [-0.0954, -0.1214, -0.0976, -0.0486, -0.0152], 

1067 'offset': -0.0039, 

1068 'symbols': 'CCCCCCHHHHHHCCCCCCHHHHHH', 

1069 'magmoms': None, 

1070 'dimer atoms': [12, 12], 

1071 # Optimisation level: MP2/cc-pVTZ 

1072 'positions': [[0.0000000, 0.0000000, 1.0590353], 

1073 [0.0000000, -1.2060084, 1.7576742], 

1074 [0.0000000, -1.2071767, 3.1515905], 

1075 [0.0000000, 0.0000000, 3.8485751], 

1076 [0.0000000, 1.2071767, 3.1515905], 

1077 [0.0000000, 1.2060084, 1.7576742], 

1078 [0.0000000, 0.0000000, -0.0215805], 

1079 [0.0000000, -2.1416387, 1.2144217], 

1080 [0.0000000, -2.1435657, 3.6929953], 

1081 [0.0000000, 0.0000000, 4.9301499], 

1082 [0.0000000, 2.1435657, 3.6929953], 

1083 [0.0000000, 2.1416387, 1.2144217], 

1084 [-1.3940633, 0.0000000, -2.4541524], 

1085 [-0.6970468, 1.2072378, -2.4546277], 

1086 [0.6970468, 1.2072378, -2.4546277], 

1087 [1.3940633, 0.0000000, -2.4541524], 

1088 [0.6970468, -1.2072378, -2.4546277], 

1089 [-0.6970468, -1.2072378, -2.4546277], 

1090 [-2.4753995, 0.0000000, -2.4503221], 

1091 [-1.2382321, 2.1435655, -2.4536764], 

1092 [1.2382321, 2.1435655, -2.4536764], 

1093 [2.4753995, 0.0000000, -2.4503221], 

1094 [1.2382321, -2.1435655, -2.4536764], 

1095 [-1.2382321, -2.1435655, -2.4536764]], 

1096 'positions 0.9': [[-1.080615000, 0.000000000, 0.000000000], 

1097 [-1.779254000, -1.206008000, 0.000000000], 

1098 [-3.173171000, -1.207177000, 0.000000000], 

1099 [-3.870155000, 0.000000000, 0.000000000], 

1100 [-3.173171000, 1.207177000, 0.000000000], 

1101 [-1.779254000, 1.206008000, 0.000000000], 

1102 [0.000000000, 0.000000000, 0.000000000], 

1103 [-1.236002000, -2.141639000, 0.000000000], 

1104 [-3.714575000, -2.143566000, 0.000000000], 

1105 [-4.951730000, 0.000000000, 0.000000000], 

1106 [-3.714575000, 2.143566000, 0.000000000], 

1107 [-1.236002000, 2.141639000, 0.000000000], 

1108 [2.189283067, 0.000000000, -1.394063000], 

1109 [2.189759067, 1.207238000, -0.697047000], 

1110 [2.189759067, 1.207238000, 0.697047000], 

1111 [2.189283067, 0.000000000, 1.394063000], 

1112 [2.189759067, -1.207238000, 0.697047000], 

1113 [2.189759067, -1.207238000, -0.697047000], 

1114 [2.185453067, 0.000000000, -2.475399000], 

1115 [2.188807067, 2.143565000, -1.238232000], 

1116 [2.188807067, 2.143565000, 1.238232000], 

1117 [2.185453067, 0.000000000, 2.475399000], 

1118 [2.188807067, -2.143565000, 1.238232000], 

1119 [2.188807067, -2.143565000, -1.238232000]], 

1120 'positions 1.0': [[-1.080615000000000, 0.000000000000000, 0.000000000000000], 

1121 [-1.779254000000000, -1.206008000000000, 0.000000000000000], 

1122 [-3.173171000000000, -1.207177000000000, 0.000000000000000], 

1123 [-3.870155000000000, 0.000000000000000, 0.000000000000000], 

1124 [-3.173171000000000, 1.207177000000000, 0.000000000000000], 

1125 [-1.779254000000000, 1.206008000000000, 0.000000000000000], 

1126 [0.000000000000000, 0.000000000000000, 0.000000000000000], 

1127 [-1.236002000000000, -2.141639000000000, 0.000000000000000], 

1128 [-3.714575000000000, -2.143566000000000, 0.000000000000000], 

1129 [-4.951730000000000, 0.000000000000000, 0.000000000000000], 

1130 [-3.714575000000000, 2.143566000000000, 0.000000000000000], 

1131 [-1.236002000000000, 2.141639000000000, 0.000000000000000], 

1132 [2.432572000272727, 0.000000000000000, -1.394063000000000], 

1133 [2.433048000272727, 1.207238000000000, -0.697047000000000], 

1134 [2.433048000272727, 1.207238000000000, 0.697047000000000], 

1135 [2.432572000272727, 0.000000000000000, 1.394063000000000], 

1136 [2.433048000272727, -1.207238000000000, 0.697047000000000], 

1137 [2.433048000272727, -1.207238000000000, -0.697047000000000], 

1138 [2.428742000272727, 0.000000000000000, -2.475399000000000], 

1139 [2.432096000272727, 2.143565000000000, -1.238232000000000], 

1140 [2.432096000272727, 2.143565000000000, 1.238232000000000], 

1141 [2.428742000272727, 0.000000000000000, 2.475399000000000], 

1142 [2.432096000272727, -2.143565000000000, 1.238232000000000], 

1143 [2.432096000272727, -2.143565000000000, -1.238232000000000]], 

1144 'positions 1.2': [[-1.080615000, 0.000000000, 0.000000000], 

1145 [-1.779254000, -1.206008000, 0.000000000], 

1146 [-3.173171000, -1.207177000, 0.000000000], 

1147 [-3.870155000, 0.000000000, 0.000000000], 

1148 [-3.173171000, 1.207177000, 0.000000000], 

1149 [-1.779254000, 1.206008000, 0.000000000], 

1150 [0.000000000, 0.000000000, 0.000000000], 

1151 [-1.236002000, -2.141639000, 0.000000000], 

1152 [-3.714575000, -2.143566000, 0.000000000], 

1153 [-4.951730000, 0.000000000, 0.000000000], 

1154 [-3.714575000, 2.143566000, 0.000000000], 

1155 [-1.236002000, 2.141639000, 0.000000000], 

1156 [2.919149867, 0.000000000, -1.394063000], 

1157 [2.919625867, 1.207238000, -0.697047000], 

1158 [2.919625867, 1.207238000, 0.697047000], 

1159 [2.919149867, 0.000000000, 1.394063000], 

1160 [2.919625867, -1.207238000, 0.697047000], 

1161 [2.919625867, -1.207238000, -0.697047000], 

1162 [2.915319867, 0.000000000, -2.475399000], 

1163 [2.918673867, 2.143565000, -1.238232000], 

1164 [2.918673867, 2.143565000, 1.238232000], 

1165 [2.915319867, 0.000000000, 2.475399000], 

1166 [2.918673867, -2.143565000, 1.238232000], 

1167 [2.918673867, -2.143565000, -1.238232000]], 

1168 'positions 1.5': [[-1.080615000, 0.000000000, 0.000000000], 

1169 [-1.779254000, -1.206008000, 0.000000000], 

1170 [-3.173171000, -1.207177000, 0.000000000], 

1171 [-3.870155000, 0.000000000, 0.000000000], 

1172 [-3.173171000, 1.207177000, 0.000000000], 

1173 [-1.779254000, 1.206008000, 0.000000000], 

1174 [0.000000000, 0.000000000, 0.000000000], 

1175 [-1.236002000, -2.141639000, 0.000000000], 

1176 [-3.714575000, -2.143566000, 0.000000000], 

1177 [-4.951730000, 0.000000000, 0.000000000], 

1178 [-3.714575000, 2.143566000, 0.000000000], 

1179 [-1.236002000, 2.141639000, 0.000000000], 

1180 [3.649016667, 0.000000000, -1.394063000], 

1181 [3.649492667, 1.207238000, -0.697047000], 

1182 [3.649492667, 1.207238000, 0.697047000], 

1183 [3.649016667, 0.000000000, 1.394063000], 

1184 [3.649492667, -1.207238000, 0.697047000], 

1185 [3.649492667, -1.207238000, -0.697047000], 

1186 [3.645186667, 0.000000000, -2.475399000], 

1187 [3.648540667, 2.143565000, -1.238232000], 

1188 [3.648540667, 2.143565000, 1.238232000], 

1189 [3.645186667, 0.000000000, 2.475399000], 

1190 [3.648540667, -2.143565000, 1.238232000], 

1191 [3.648540667, -2.143565000, -1.238232000]], 

1192 'positions 2.0': [[-1.080615000, 0.000000000, 0.000000000], 

1193 [-1.779254000, -1.206008000, 0.000000000], 

1194 [-3.173171000, -1.207177000, 0.000000000], 

1195 [-3.870155000, 0.000000000, 0.000000000], 

1196 [-3.173171000, 1.207177000, 0.000000000], 

1197 [-1.779254000, 1.206008000, 0.000000000], 

1198 [0.000000000, 0.000000000, 0.000000000], 

1199 [-1.236002000, -2.141639000, 0.000000000], 

1200 [-3.714575000, -2.143566000, 0.000000000], 

1201 [-4.951730000, 0.000000000, 0.000000000], 

1202 [-3.714575000, 2.143566000, 0.000000000], 

1203 [-1.236002000, 2.141639000, 0.000000000], 

1204 [4.865461333, 0.000000000, -1.394063000], 

1205 [4.865937333, 1.207238000, -0.697047000], 

1206 [4.865937333, 1.207238000, 0.697047000], 

1207 [4.865461333, 0.000000000, 1.394063000], 

1208 [4.865937333, -1.207238000, 0.697047000], 

1209 [4.865937333, -1.207238000, -0.697047000], 

1210 [4.861631333, 0.000000000, -2.475399000], 

1211 [4.864985333, 2.143565000, -1.238232000], 

1212 [4.864985333, 2.143565000, 1.238232000], 

1213 [4.861631333, 0.000000000, 2.475399000], 

1214 [4.864985333, -2.143565000, 1.238232000], 

1215 [4.864985333, -2.143565000, -1.238232000]]}, 

1216 

1217 'Benzene-HCN_complex': { 

1218 'description': "Complex, S22, S26", 

1219 'name': "Benzene-HCN_complex", 

1220 's26_number': "19", 

1221 'interaction energy CC': -0.1973, 

1222 'interaction energies s22x5': [-0.1743, -0.1960, -0.1596, -0.0906, -0.0369], 

1223 'offset': 0.0013, 

1224 'symbols': 'CCCCCCHHHHHHNCH', 

1225 'magmoms': None, 

1226 'dimer atoms': [12, 3], 

1227 # Optimisation level: MP2/cc-pVTZ 

1228 'positions': [[-0.7097741, -0.9904230, 1.2077018], 

1229 [-1.4065340, -0.9653529, 0.0000000], 

1230 [-0.7097741, -0.9904230, -1.2077018], 

1231 [0.6839651, -1.0405105, -1.2078652], 

1232 [1.3809779, -1.0655522, 0.0000000], 

1233 [0.6839651, -1.0405105, 1.2078652], 

1234 [-1.2499482, -0.9686280, 2.1440507], 

1235 [-2.4869197, -0.9237060, 0.0000000], 

1236 [-1.2499482, -0.9686280, -2.1440507], 

1237 [1.2242882, -1.0580753, -2.1442563], 

1238 [2.4615886, -1.1029818, 0.0000000], 

1239 [1.2242882, -1.0580753, 2.1442563], 

1240 [-0.0034118, 3.5353926, 0.0000000], 

1241 [0.0751963, 2.3707040, 0.0000000], 

1242 [0.1476295, 1.3052847, 0.0000000]], 

1243 'positions 0.9': [[-0.023100946, 0.696978594, 1.207702000], 

1244 [-0.046160335, 1.393808033, 0.000000000], 

1245 [-0.023100946, 0.696978594, -1.207702000], 

1246 [0.023085816, -0.696895106, -1.207865000], 

1247 [0.046190594, -1.393975010, 0.000000000], 

1248 [0.023085816, -0.696895106, 1.207865000], 

1249 [-0.038624622, 1.237369182, 2.144051000], 

1250 [-0.079148681, 2.474493071, 0.000000000], 

1251 [-0.038624622, 1.237369182, -2.144051000], 

1252 [0.042839694, -1.237142510, -2.144256000], 

1253 [0.083401415, -2.474593580, 0.000000000], 

1254 [0.042839694, -1.237142510, 2.144256000], 

1255 [4.308034683, 0.304536859, 0.000000000], 

1256 [3.151543935, 0.145763954, 0.000000000], 

1257 [2.093660645, 0.000000000, 0.000000000]], 

1258 'positions 1.0': [[-0.023100946000000, 0.696978594000000, 1.207702000000000], 

1259 [-0.046160335000000, 1.393808033000000, 0.000000000000000], 

1260 [-0.023100946000000, 0.696978594000000, -1.207702000000000], 

1261 [0.023085816000000, -0.696895106000000, -1.207865000000000], 

1262 [0.046190594000000, -1.393975010000000, 0.000000000000000], 

1263 [0.023085816000000, -0.696895106000000, 1.207865000000000], 

1264 [-0.038624622000000, 1.237369182000000, 2.144051000000000], 

1265 [-0.079148681000000, 2.474493071000000, 0.000000000000000], 

1266 [-0.038624622000000, 1.237369182000000, -2.144051000000000], 

1267 [0.042839694000000, -1.237142510000000, -2.144256000000000], 

1268 [0.083401415000000, -2.474593580000000, 0.000000000000000], 

1269 [0.042839694000000, -1.237142510000000, 2.144256000000000], 

1270 [4.540663643636363, 0.304536859000000, 0.000000000000000], 

1271 [3.384172895636364, 0.145763954000000, 0.000000000000000], 

1272 [2.326289605636364, 0.000000000000000, 0.000000000000000]], 

1273 'positions 1.2': [[-0.023100946, 0.696978594, 1.207702000], 

1274 [-0.046160335, 1.393808033, 0.000000000], 

1275 [-0.023100946, 0.696978594, -1.207702000], 

1276 [0.023085816, -0.696895106, -1.207865000], 

1277 [0.046190594, -1.393975010, 0.000000000], 

1278 [0.023085816, -0.696895106, 1.207865000], 

1279 [-0.038624622, 1.237369182, 2.144051000], 

1280 [-0.079148681, 2.474493071, 0.000000000], 

1281 [-0.038624622, 1.237369182, -2.144051000], 

1282 [0.042839694, -1.237142510, -2.144256000], 

1283 [0.083401415, -2.474593580, 0.000000000], 

1284 [0.042839694, -1.237142510, 2.144256000], 

1285 [5.005921565, 0.304536859, 0.000000000], 

1286 [3.849430817, 0.145763954, 0.000000000], 

1287 [2.791547527, 0.000000000, 0.000000000]], 

1288 'positions 1.5': [[-0.023100946, 0.696978594, 1.207702000], 

1289 [-0.046160335, 1.393808033, 0.000000000], 

1290 [-0.023100946, 0.696978594, -1.207702000], 

1291 [0.023085816, -0.696895106, -1.207865000], 

1292 [0.046190594, -1.393975010, 0.000000000], 

1293 [0.023085816, -0.696895106, 1.207865000], 

1294 [-0.038624622, 1.237369182, 2.144051000], 

1295 [-0.079148681, 2.474493071, 0.000000000], 

1296 [-0.038624622, 1.237369182, -2.144051000], 

1297 [0.042839694, -1.237142510, -2.144256000], 

1298 [0.083401415, -2.474593580, 0.000000000], 

1299 [0.042839694, -1.237142510, 2.144256000], 

1300 [5.703808447, 0.304536859, 0.000000000], 

1301 [4.547317699, 0.145763954, 0.000000000], 

1302 [3.489434409, 0.000000000, 0.000000000]], 

1303 'positions 2.0': [[-0.023100946, 0.696978594, 1.207702000], 

1304 [-0.046160335, 1.393808033, 0.000000000], 

1305 [-0.023100946, 0.696978594, -1.207702000], 

1306 [0.023085816, -0.696895106, -1.207865000], 

1307 [0.046190594, -1.393975010, 0.000000000], 

1308 [0.023085816, -0.696895106, 1.207865000], 

1309 [-0.038624622, 1.237369182, 2.144051000], 

1310 [-0.079148681, 2.474493071, 0.000000000], 

1311 [-0.038624622, 1.237369182, -2.144051000], 

1312 [0.042839694, -1.237142510, -2.144256000], 

1313 [0.083401415, -2.474593580, 0.000000000], 

1314 [0.042839694, -1.237142510, 2.144256000], 

1315 [6.866953250, 0.304536859, 0.000000000], 

1316 [5.710462502, 0.145763954, 0.000000000], 

1317 [4.652579212, 0.000000000, 0.000000000]]}, 

1318 

1319 'Benzene-water_complex': { 

1320 'description': "Complex, S22, S26", 

1321 'name': "Benzene-water_complex", 

1322 's26_number': "17", 

1323 'interaction energy CC': -0.1427, 

1324 'interaction energies s22x5': [-0.1305, -0.1418, -0.1071, -0.0564, -0.0212], 

1325 'offset': 0.0009, 

1326 'symbols': 'CCCCCCHHHHHHOHH', 

1327 'magmoms': None, 

1328 'dimer atoms': [12, 3], 

1329 # Optimisation level: MP2/cc-pVTZ 

1330 'positions': [[0.7806117, -0.6098875, -1.2075426], 

1331 [0.4784039, 0.7510406, -1.2079040], 

1332 [0.3276592, 1.4318573, 0.0000000], 

1333 [0.4784039, 0.7510406, 1.2079040], 

1334 [0.7806117, -0.6098875, 1.2075426], 

1335 [0.9321510, -1.2899614, 0.0000000], 

1336 [0.8966688, -1.1376051, -2.1441482], 

1337 [0.3573895, 1.2782091, -2.1440546], 

1338 [0.0918593, 2.4871407, 0.0000000], 

1339 [0.3573895, 1.2782091, 2.1440546], 

1340 [0.8966688, -1.1376051, 2.1441482], 

1341 [1.1690064, -2.3451668, 0.0000000], 

1342 [-2.7885270, -0.2744854, 0.0000000], 

1343 [-2.6229114, -1.2190831, 0.0000000], 

1344 [-1.9015103, 0.0979110, 0.0000000]], 

1345 'positions 0.9': [[0.068736158, 1.392383840, -1.207543000], 

1346 [0.000000000, 0.000000000, -1.207904000], 

1347 [-0.034807303, -0.696435878, 0.000000000], 

1348 [0.000000000, 0.000000000, 1.207904000], 

1349 [0.068736158, 1.392383840, 1.207543000], 

1350 [0.102581137, 2.088313342, 0.000000000], 

1351 [0.096477114, 1.931999350, -2.144148000], 

1352 [-0.022815407, -0.540397951, -2.144055000], 

1353 [-0.086694943, -1.776497744, 0.000000000], 

1354 [-0.022815407, -0.540397951, 2.144055000], 

1355 [0.096477114, 1.931999350, 2.144148000], 

1356 [0.153430751, 3.168579194, 0.000000000], 

1357 [3.175061618, 0.124369730, 0.000000000], 

1358 [3.265337861, 1.079117991, 0.000000000], 

1359 [2.221117117, 0.000000000, 0.000000000]], 

1360 'positions 1.0': [[0.068736158000000, 1.392383840000000, -1.207543000000000], 

1361 [0.000000000000000, 0.000000000000000, -1.207904000000000], 

1362 [-0.034807303000000, -0.696435878000000, 0.000000000000000], 

1363 [0.000000000000000, 0.000000000000000, 1.207904000000000], 

1364 [0.068736158000000, 1.392383840000000, 1.207543000000000], 

1365 [0.102581137000000, 2.088313342000000, 0.000000000000000], 

1366 [0.096477114000000, 1.931999350000000, -2.144148000000000], 

1367 [-0.022815407000000, -0.540397951000000, -2.144055000000000], 

1368 [-0.086694943000000, -1.776497744000000, 0.000000000000000], 

1369 [-0.022815407000000, -0.540397951000000, 2.144055000000000], 

1370 [0.096477114000000, 1.931999350000000, 2.144148000000000], 

1371 [0.153430751000000, 3.168579194000000, 0.000000000000000], 

1372 [3.421852408818182, 0.124369730000000, 0.000000000000000], 

1373 [3.512128651818182, 1.079117991000000, 0.000000000000000], 

1374 [2.467907907818182, 0.000000000000000, 0.000000000000000]], 

1375 'positions 1.2': [[0.068736158, 1.392383840, -1.207543000], 

1376 [0.000000000, 0.000000000, -1.207904000], 

1377 [-0.034807303, -0.696435878, 0.000000000], 

1378 [0.000000000, 0.000000000, 1.207904000], 

1379 [0.068736158, 1.392383840, 1.207543000], 

1380 [0.102581137, 2.088313342, 0.000000000], 

1381 [0.096477114, 1.931999350, -2.144148000], 

1382 [-0.022815407, -0.540397951, -2.144055000], 

1383 [-0.086694943, -1.776497744, 0.000000000], 

1384 [-0.022815407, -0.540397951, 2.144055000], 

1385 [0.096477114, 1.931999350, 2.144148000], 

1386 [0.153430751, 3.168579194, 0.000000000], 

1387 [3.915433991, 0.124369730, 0.000000000], 

1388 [4.005710234, 1.079117991, 0.000000000], 

1389 [2.961489490, 0.000000000, 0.000000000]], 

1390 'positions 1.5': [[0.068736158, 1.392383840, -1.207543000], 

1391 [0.000000000, 0.000000000, -1.207904000], 

1392 [-0.034807303, -0.696435878, 0.000000000], 

1393 [0.000000000, 0.000000000, 1.207904000], 

1394 [0.068736158, 1.392383840, 1.207543000], 

1395 [0.102581137, 2.088313342, 0.000000000], 

1396 [0.096477114, 1.931999350, -2.144148000], 

1397 [-0.022815407, -0.540397951, -2.144055000], 

1398 [-0.086694943, -1.776497744, 0.000000000], 

1399 [-0.022815407, -0.540397951, 2.144055000], 

1400 [0.096477114, 1.931999350, 2.144148000], 

1401 [0.153430751, 3.168579194, 0.000000000], 

1402 [4.655806363, 0.124369730, 0.000000000], 

1403 [4.746082606, 1.079117991, 0.000000000], 

1404 [3.701861862, 0.000000000, 0.000000000]], 

1405 'positions 2.0': [[0.068736158, 1.392383840, -1.207543000], 

1406 [0.000000000, 0.000000000, -1.207904000], 

1407 [-0.034807303, -0.696435878, 0.000000000], 

1408 [0.000000000, 0.000000000, 1.207904000], 

1409 [0.068736158, 1.392383840, 1.207543000], 

1410 [0.102581137, 2.088313342, 0.000000000], 

1411 [0.096477114, 1.931999350, -2.144148000], 

1412 [-0.022815407, -0.540397951, -2.144055000], 

1413 [-0.086694943, -1.776497744, 0.000000000], 

1414 [-0.022815407, -0.540397951, 2.144055000], 

1415 [0.096477114, 1.931999350, 2.144148000], 

1416 [0.153430751, 3.168579194, 0.000000000], 

1417 [5.889760317, 0.124369730, 0.000000000], 

1418 [5.980036560, 1.079117991, 0.000000000], 

1419 [4.935815816, 0.000000000, 0.000000000]]}, 

1420 

1421 'Ethene_dimer': { 

1422 'description': "Complex, S22, S26, stack, dispersion bonded", 

1423 'name': "Ethene_dimer", 

1424 's26_number': "09", 

1425 'interaction energy CC': -0.0650, 

1426 'interaction energies s22x5': [-0.0295, -0.0642, -0.0351, -0.0087, -0.0013], 

1427 'offset': 0.0008, 

1428 'symbols': 'CCHHHHCCHHHH', 

1429 'magmoms': None, 

1430 'dimer atoms': [6, 6], 

1431 # Optimisation level: CCSD(T)/cc-pVQZ 

1432 'positions': [[-0.471925, -0.471925, -1.859111], 

1433 [0.471925, 0.471925, -1.859111], 

1434 [-0.872422, -0.872422, -0.936125], 

1435 [0.872422, 0.872422, -0.936125], 

1436 [-0.870464, -0.870464, -2.783308], 

1437 [0.870464, 0.870464, -2.783308], 

1438 [-0.471925, 0.471925, 1.859111], 

1439 [0.471925, -0.471925, 1.859111], 

1440 [-0.872422, 0.872422, 0.936125], 

1441 [0.872422, -0.872422, 0.936125], 

1442 [-0.870464, 0.870464, 2.783308], 

1443 [0.870464, -0.870464, 2.783308]], 

1444 'positions 0.9': [[0.000000000, -0.471925000, 0.471925000], 

1445 [0.000000000, 0.471925000, -0.471925000], 

1446 [0.922986000, -0.872422000, 0.872422000], 

1447 [0.922986000, 0.872422000, -0.872422000], 

1448 [-0.924197000, -0.870464000, 0.870464000], 

1449 [-0.924197000, 0.870464000, -0.870464000], 

1450 [3.346399800, 0.471925000, 0.471925000], 

1451 [3.346399800, -0.471925000, -0.471925000], 

1452 [2.423413800, 0.872422000, 0.872422000], 

1453 [2.423413800, -0.872422000, -0.872422000], 

1454 [4.270596800, 0.870464000, 0.870464000], 

1455 [4.270596800, -0.870464000, -0.870464000]], 

1456 'positions 1.0': [[0.000000000000000, -0.471925000000000, 0.471925000000000], 

1457 [0.000000000000000, 0.471925000000000, -0.471925000000000], 

1458 [0.922986000000000, -0.872422000000000, 0.872422000000000], 

1459 [0.922986000000000, 0.872422000000000, -0.872422000000000], 

1460 [-0.924197000000000, -0.870464000000000, 0.870464000000000], 

1461 [-0.924197000000000, 0.870464000000000, -0.870464000000000], 

1462 [3.718222000000000, 0.471925000000000, 0.471925000000000], 

1463 [3.718222000000000, -0.471925000000000, -0.471925000000000], 

1464 [2.795236000000000, 0.872422000000000, 0.872422000000000], 

1465 [2.795236000000000, -0.872422000000000, -0.872422000000000], 

1466 [4.642418999999999, 0.870464000000000, 0.870464000000000], 

1467 [4.642418999999999, -0.870464000000000, -0.870464000000000]], 

1468 'positions 1.2': [[0.000000000, -0.471925000, 0.471925000], 

1469 [0.000000000, 0.471925000, -0.471925000], 

1470 [0.922986000, -0.872422000, 0.872422000], 

1471 [0.922986000, 0.872422000, -0.872422000], 

1472 [-0.924197000, -0.870464000, 0.870464000], 

1473 [-0.924197000, 0.870464000, -0.870464000], 

1474 [4.461866400, 0.471925000, 0.471925000], 

1475 [4.461866400, -0.471925000, -0.471925000], 

1476 [3.538880400, 0.872422000, 0.872422000], 

1477 [3.538880400, -0.872422000, -0.872422000], 

1478 [5.386063400, 0.870464000, 0.870464000], 

1479 [5.386063400, -0.870464000, -0.870464000]], 

1480 'positions 1.5': [[0.000000000, -0.471925000, 0.471925000], 

1481 [0.000000000, 0.471925000, -0.471925000], 

1482 [0.922986000, -0.872422000, 0.872422000], 

1483 [0.922986000, 0.872422000, -0.872422000], 

1484 [-0.924197000, -0.870464000, 0.870464000], 

1485 [-0.924197000, 0.870464000, -0.870464000], 

1486 [5.577333000, 0.471925000, 0.471925000], 

1487 [5.577333000, -0.471925000, -0.471925000], 

1488 [4.654347000, 0.872422000, 0.872422000], 

1489 [4.654347000, -0.872422000, -0.872422000], 

1490 [6.501530000, 0.870464000, 0.870464000], 

1491 [6.501530000, -0.870464000, -0.870464000]], 

1492 'positions 2.0': [[0.000000000, -0.471925000, 0.471925000], 

1493 [0.000000000, 0.471925000, -0.471925000], 

1494 [0.922986000, -0.872422000, 0.872422000], 

1495 [0.922986000, 0.872422000, -0.872422000], 

1496 [-0.924197000, -0.870464000, 0.870464000], 

1497 [-0.924197000, 0.870464000, -0.870464000], 

1498 [7.436444000, 0.471925000, 0.471925000], 

1499 [7.436444000, -0.471925000, -0.471925000], 

1500 [6.513458000, 0.872422000, 0.872422000], 

1501 [6.513458000, -0.872422000, -0.872422000], 

1502 [8.360641000, 0.870464000, 0.870464000], 

1503 [8.360641000, -0.870464000, -0.870464000]]}, 

1504 

1505 'Ethene-ethyne_complex': { 

1506 'description': "Complex, S22, S26", 

1507 'name': "Ethene-ethyne_complex", 

1508 's26_number': "16", 

1509 'interaction energy CC': -0.0655, 

1510 'interaction energies s22x5': [-0.0507, -0.0646, -0.0468, -0.0212, -0.0065], 

1511 'offset': 0.0009, 

1512 'symbols': 'CCHHHHCCHH', 

1513 'magmoms': None, 

1514 'dimer atoms': [6, 4], 

1515 # Optimisation level: CCSD(T)/cc-pVQZ 

1516 'positions': [[0.000000, -0.667578, -2.124659], 

1517 [0.000000, 0.667578, -2.124659], 

1518 [0.923621, -1.232253, -2.126185], 

1519 [-0.923621, -1.232253, -2.126185], 

1520 [-0.923621, 1.232253, -2.126185], 

1521 [0.923621, 1.232253, -2.126185], 

1522 [0.000000, 0.000000, 2.900503], 

1523 [0.000000, 0.000000, 1.693240], 

1524 [0.000000, 0.000000, 0.627352], 

1525 [0.000000, 0.000000, 3.963929]], 

1526 'positions 0.9': [[0.000000000, -0.667578000, 0.000000000], 

1527 [0.000000000, 0.667578000, 0.000000000], 

1528 [-0.001526000, -1.232253000, -0.923621000], 

1529 [-0.001526000, -1.232253000, 0.923621000], 

1530 [-0.001526000, 1.232253000, 0.923621000], 

1531 [-0.001526000, 1.232253000, -0.923621000], 

1532 [4.749960900, 0.000000000, 0.000000000], 

1533 [3.542697900, 0.000000000, 0.000000000], 

1534 [2.476809900, 0.000000000, 0.000000000], 

1535 [5.813386900, 0.000000000, 0.000000000]], 

1536 'positions 1.0': [[0.000000000000000, -0.667578000000000, 0.000000000000000], 

1537 [0.000000000000000, 0.667578000000000, 0.000000000000000], 

1538 [-0.001526000000000, -1.232253000000000, -0.923621000000000], 

1539 [-0.001526000000000, -1.232253000000000, 0.923621000000000], 

1540 [-0.001526000000000, 1.232253000000000, 0.923621000000000], 

1541 [-0.001526000000000, 1.232253000000000, -0.923621000000000], 

1542 [5.025162000000000, 0.000000000000000, 0.000000000000000], 

1543 [3.817899000000000, 0.000000000000000, 0.000000000000000], 

1544 [2.752011000000000, 0.000000000000000, 0.000000000000000], 

1545 [6.088588000000001, 0.000000000000000, 0.000000000000000]], 

1546 'positions 1.2': [[0.000000000, -0.667578000, 0.000000000], 

1547 [0.000000000, 0.667578000, 0.000000000], 

1548 [-0.001526000, -1.232253000, -0.923621000], 

1549 [-0.001526000, -1.232253000, 0.923621000], 

1550 [-0.001526000, 1.232253000, 0.923621000], 

1551 [-0.001526000, 1.232253000, -0.923621000], 

1552 [5.575564200, 0.000000000, 0.000000000], 

1553 [4.368301200, 0.000000000, 0.000000000], 

1554 [3.302413200, 0.000000000, 0.000000000], 

1555 [6.638990200, 0.000000000, 0.000000000]], 

1556 'positions 1.5': [[0.000000000, -0.667578000, 0.000000000], 

1557 [0.000000000, 0.667578000, 0.000000000], 

1558 [-0.001526000, -1.232253000, -0.923621000], 

1559 [-0.001526000, -1.232253000, 0.923621000], 

1560 [-0.001526000, 1.232253000, 0.923621000], 

1561 [-0.001526000, 1.232253000, -0.923621000], 

1562 [6.401167500, 0.000000000, 0.000000000], 

1563 [5.193904500, 0.000000000, 0.000000000], 

1564 [4.128016500, 0.000000000, 0.000000000], 

1565 [7.464593500, 0.000000000, 0.000000000]], 

1566 'positions 2.0': [[0.000000000, -0.667578000, 0.000000000], 

1567 [0.000000000, 0.667578000, 0.000000000], 

1568 [-0.001526000, -1.232253000, -0.923621000], 

1569 [-0.001526000, -1.232253000, 0.923621000], 

1570 [-0.001526000, 1.232253000, 0.923621000], 

1571 [-0.001526000, 1.232253000, -0.923621000], 

1572 [7.777173000, 0.000000000, 0.000000000], 

1573 [6.569910000, 0.000000000, 0.000000000], 

1574 [5.504022000, 0.000000000, 0.000000000], 

1575 [8.840599000, 0.000000000, 0.000000000]]}, 

1576 

1577 'Formamide_dimer': { 

1578 'description': "Complex, S22, S26, 2 h-bonds, double h-bond", 

1579 'name': "Formamide_dimer", 

1580 's26_number': "04", 

1581 'interaction energy CC': -0.6990, 

1582 'interaction energies s22x5': [-0.6132, -0.6917, -0.5811, -0.3512, -0.1522], 

1583 'offset': 0.0073, 

1584 'symbols': 'CONHHHCONHHH', 

1585 'magmoms': None, 

1586 'dimer atoms': [6, 6], 

1587 # Optimisation level: MP2/cc-pVTZ 

1588 'positions': [[-2.018649, 0.052883, 0.000000], 

1589 [-1.452200, 1.143634, 0.000000], 

1590 [-1.407770, -1.142484, 0.000000], 

1591 [-1.964596, -1.977036, 0.000000], 

1592 [-0.387244, -1.207782, 0.000000], 

1593 [-3.117061, -0.013701, 0.000000], 

1594 [2.018649, -0.052883, 0.000000], 

1595 [1.452200, -1.143634, 0.000000], 

1596 [1.407770, 1.142484, 0.000000], 

1597 [1.964596, 1.977036, 0.000000], 

1598 [0.387244, 1.207782, 0.000000], 

1599 [3.117061, 0.013701, 0.000000]], 

1600 'positions 0.9': [[-0.604120150, -1.070346233, 0.000000000], 

1601 [0.000000000, 0.000000000, 0.000000000], 

1602 [-0.035273679, -2.286277608, 0.000000000], 

1603 [-0.620847527, -3.100915874, 0.000000000], 

1604 [0.982356530, -2.387103713, 0.000000000], 

1605 [-1.704185444, -1.098607493, 0.000000000], 

1606 [3.242982655, -1.316757480, 0.000000000], 

1607 [2.638862505, -2.387103713, 0.000000000], 

1608 [2.674136184, -0.100826104, 0.000000000], 

1609 [3.259710032, 0.713812161, 0.000000000], 

1610 [1.656505975, 0.000000000, 0.000000000], 

1611 [4.343047949, -1.288496220, 0.000000000]], 

1612 'positions 1.0': [[-0.604120150000000, -1.070346233000000, 0.000000000000000], 

1613 [0.000000000000000, 0.000000000000000, 0.000000000000000], 

1614 [-0.035273679000000, -2.286277608000000, 0.000000000000000], 

1615 [-0.620847527000000, -3.100915874000000, 0.000000000000000], 

1616 [0.982356530000000, -2.387103713000000, 0.000000000000000], 

1617 [-1.704185444000000, -1.098607493000000, 0.000000000000000], 

1618 [3.427038874545455, -1.316757480000000, 0.000000000000000], 

1619 [2.822918724545455, -2.387103713000000, 0.000000000000000], 

1620 [2.858192403545455, -0.100826104000000, 0.000000000000000], 

1621 [3.443766251545455, 0.713812161000000, 0.000000000000000], 

1622 [1.840562194545454, 0.000000000000000, 0.000000000000000], 

1623 [4.527104168545454, -1.288496220000000, 0.000000000000000]], 

1624 'positions 1.2': [[-0.604120150, -1.070346233, 0.000000000], 

1625 [0.000000000, 0.000000000, 0.000000000], 

1626 [-0.035273679, -2.286277608, 0.000000000], 

1627 [-0.620847527, -3.100915874, 0.000000000], 

1628 [0.982356530, -2.387103713, 0.000000000], 

1629 [-1.704185444, -1.098607493, 0.000000000], 

1630 [3.795151314, -1.316757480, 0.000000000], 

1631 [3.191031164, -2.387103713, 0.000000000], 

1632 [3.226304843, -0.100826104, 0.000000000], 

1633 [3.811878691, 0.713812161, 0.000000000], 

1634 [2.208674634, 0.000000000, 0.000000000], 

1635 [4.895216608, -1.288496220, 0.000000000]], 

1636 'positions 1.5': [[-0.604120150, -1.070346233, 0.000000000], 

1637 [0.000000000, 0.000000000, 0.000000000], 

1638 [-0.035273679, -2.286277608, 0.000000000], 

1639 [-0.620847527, -3.100915874, 0.000000000], 

1640 [0.982356530, -2.387103713, 0.000000000], 

1641 [-1.704185444, -1.098607493, 0.000000000], 

1642 [4.347319973, -1.316757480, 0.000000000], 

1643 [3.743199823, -2.387103713, 0.000000000], 

1644 [3.778473502, -0.100826104, 0.000000000], 

1645 [4.364047350, 0.713812161, 0.000000000], 

1646 [2.760843293, 0.000000000, 0.000000000], 

1647 [5.447385267, -1.288496220, 0.000000000]], 

1648 'positions 2.0': [[-0.604120150, -1.070346233, 0.000000000], 

1649 [0.000000000, 0.000000000, 0.000000000], 

1650 [-0.035273679, -2.286277608, 0.000000000], 

1651 [-0.620847527, -3.100915874, 0.000000000], 

1652 [0.982356530, -2.387103713, 0.000000000], 

1653 [-1.704185444, -1.098607493, 0.000000000], 

1654 [5.267601070, -1.316757480, 0.000000000], 

1655 [4.663480920, -2.387103713, 0.000000000], 

1656 [4.698754599, -0.100826104, 0.000000000], 

1657 [5.284328447, 0.713812161, 0.000000000], 

1658 [3.681124390, 0.000000000, 0.000000000], 

1659 [6.367666364, -1.288496220, 0.000000000]]}, 

1660 

1661 'Formic_acid_dimer': { 

1662 'description': "Complex, S22, S26, 2 h-bonds, double h-bond", 

1663 'name': "Formic_acid_dimer", 

1664 's26_number': "03", 

1665 'interaction energy CC': -0.8152, 

1666 'interaction energies s22x5': [-0.7086, -0.8061, -0.6773, -0.4007, -0.1574], 

1667 'offset': 0.0091, 

1668 'symbols': 'COOHHCOOHH', 

1669 'magmoms': None, 

1670 'dimer atoms': [5, 5], 

1671 # Optimisation level: CCSD(T)/cc-pVTZ 

1672 'positions': [[-1.888896, -0.179692, 0.000000], 

1673 [-1.493280, 1.073689, 0.000000], 

1674 [-1.170435, -1.166590, 0.000000], 

1675 [-2.979488, -0.258829, 0.000000], 

1676 [-0.498833, 1.107195, 0.000000], 

1677 [1.888896, 0.179692, 0.000000], 

1678 [1.493280, -1.073689, 0.000000], 

1679 [1.170435, 1.166590, 0.000000], 

1680 [2.979488, 0.258829, 0.000000], 

1681 [0.498833, -1.107195, 0.000000]], 

1682 'positions 0.9': [[-1.434944263, -1.236643950, 0.000000000], 

1683 [-0.995009531, 0.001876693, 0.000000000], 

1684 [-0.752030700, -2.248465543, 0.000000000], 

1685 [-2.527660580, -1.276950582, 0.000000000], 

1686 [0.000000000, 0.000000000, 0.000000000], 

1687 [2.186205474, -1.011821594, 0.000000000], 

1688 [1.746270742, -2.250342236, 0.000000000], 

1689 [1.503291911, 0.000000000, 0.000000000], 

1690 [3.278921791, -0.971514961, 0.000000000], 

1691 [0.751261211, -2.248465543, 0.000000000]], 

1692 'positions 1.0': [[-1.434944263000000, -1.236643950000000, 0.000000000000000], 

1693 [-0.995009531000000, 0.001876693000000, 0.000000000000000], 

1694 [-0.752030700000000, -2.248465543000000, 0.000000000000000], 

1695 [-2.527660580000000, -1.276950582000000, 0.000000000000000], 

1696 [0.000000000000000, 0.000000000000000, 0.000000000000000], 

1697 [2.353237908636364, -1.011821594000000, 0.000000000000000], 

1698 [1.913303176636364, -2.250342236000000, 0.000000000000000], 

1699 [1.670324345636364, 0.000000000000000, 0.000000000000000], 

1700 [3.445954225636364, -0.971514961000000, 0.000000000000000], 

1701 [0.918293645636364, -2.248465543000000, 0.000000000000000]], 

1702 'positions 1.2': [[-1.434944263, -1.236643950, 0.000000000], 

1703 [-0.995009531, 0.001876693, 0.000000000], 

1704 [-0.752030700, -2.248465543, 0.000000000], 

1705 [-2.527660580, -1.276950582, 0.000000000], 

1706 [0.000000000, 0.000000000, 0.000000000], 

1707 [2.687302778, -1.011821594, 0.000000000], 

1708 [2.247368046, -2.250342236, 0.000000000], 

1709 [2.004389215, 0.000000000, 0.000000000], 

1710 [3.780019095, -0.971514961, 0.000000000], 

1711 [1.252358515, -2.248465543, 0.000000000]], 

1712 'positions 1.5': [[-1.434944263, -1.236643950, 0.000000000], 

1713 [-0.995009531, 0.001876693, 0.000000000], 

1714 [-0.752030700, -2.248465543, 0.000000000], 

1715 [-2.527660580, -1.276950582, 0.000000000], 

1716 [0.000000000, 0.000000000, 0.000000000], 

1717 [3.188400082, -1.011821594, 0.000000000], 

1718 [2.748465350, -2.250342236, 0.000000000], 

1719 [2.505486519, 0.000000000, 0.000000000], 

1720 [4.281116399, -0.971514961, 0.000000000], 

1721 [1.753455819, -2.248465543, 0.000000000]], 

1722 'positions 2.0': [[-1.434944263, -1.236643950, 0.000000000], 

1723 [-0.995009531, 0.001876693, 0.000000000], 

1724 [-0.752030700, -2.248465543, 0.000000000], 

1725 [-2.527660580, -1.276950582, 0.000000000], 

1726 [0.000000000, 0.000000000, 0.000000000], 

1727 [4.023562255, -1.011821594, 0.000000000], 

1728 [3.583627523, -2.250342236, 0.000000000], 

1729 [3.340648692, 0.000000000, 0.000000000], 

1730 [5.116278572, -0.971514961, 0.000000000], 

1731 [2.588617992, -2.248465543, 0.000000000]]}, 

1732 

1733 'Indole-benzene_complex_stack': { 

1734 'description': "Complex, S22, S26, stack, dispersion bonded", 

1735 'name': "Indole-benzene_complex_stack", 

1736 's26_number': "14", 

1737 'interaction energy CC': -0.1990, 

1738 'interaction energies s22x5': [-0.0924, -0.2246, -0.1565, -0.0468, -0.0043], 

1739 'offset': -0.0256, 

1740 'symbols': 'CCCCCCHHHHHHHCCHCCHCNCCHCHHH', 

1741 'magmoms': None, 

1742 'dimer atoms': [12, 16], 

1743 # Optimisation level: MP2/cc-pVTZ 

1744 'positions': [[-0.0210742, 1.5318615, -1.3639345], 

1745 [-1.2746794, 0.9741030, -1.6074097], 

1746 [-1.3783055, -0.2256981, -2.3084154], 

1747 [-0.2289426, -0.8664053, -2.7687944], 

1748 [1.0247882, -0.3035171, -2.5312410], 

1749 [1.1289996, 0.8966787, -1.8299830], 

1750 [0.0600740, 2.4565627, -0.8093957], 

1751 [-2.1651002, 1.4654521, -1.2405676], 

1752 [-2.3509735, -0.6616122, -2.4926698], 

1753 [-0.3103419, -1.7955762, -3.3172704], 

1754 [1.9165847, -0.7940845, -2.8993942], 

1755 [2.1000347, 1.3326757, -1.6400420], 

1756 [-2.9417647, 0.8953834, 2.2239054], 

1757 [-2.0220674, 0.4258540, 1.9013549], 

1758 [-0.8149418, 1.0740453, 2.1066982], 

1759 [-0.7851529, 2.0443812, 2.5856086], 

1760 [0.3704286, 0.4492852, 1.6847458], 

1761 [1.7508619, 0.8038935, 1.7194004], 

1762 [2.1870108, 1.6998281, 2.1275903], 

1763 [2.4451359, -0.2310742, 1.1353313], 

1764 [1.5646462, -1.2137812, 0.7555384], 

1765 [0.2861214, -0.8269486, 1.0618752], 

1766 [-0.9284667, -1.4853121, 0.8606937], 

1767 [-0.9729200, -2.4554847, 0.3834013], 

1768 [-2.0792848, -0.8417668, 1.2876443], 

1769 [-3.0389974, -1.3203846, 1.1468400], 

1770 [1.8075741, -2.0366963, 0.2333038], 

1771 [3.5028794, -0.3485344, 0.969523]], 

1772 'positions 0.9': [[0.000000000, 0.000000000, 0.000000000], 

1773 [-0.044485647, -1.177978626, 0.743160105], 

1774 [-0.010824638, -2.411208517, 0.095333145], 

1775 [0.064150773, -2.466933785, -1.295623602], 

1776 [0.100950904, -1.287437054, -2.038959973], 

1777 [0.067356799, -0.053500209, -1.391376263], 

1778 [-0.013797739, 0.956881587, 0.503348328], 

1779 [-0.091346970, -1.134458005, 1.822398921], 

1780 [-0.039754009, -3.325680275, 0.672358669], 

1781 [0.085389531, -3.424849020, -1.798373823], 

1782 [0.146442780, -1.330172544, -3.119514770], 

1783 [0.100852832, 0.862456237, -1.964945566], 

1784 [2.717766027, -0.578056849, 3.494904751], 

1785 [2.793508398, -0.571969873, 2.415753956], 

1786 [2.753054336, 0.633650134, 1.734349558], 

1787 [2.645935858, 1.567038531, 2.272036098], 

1788 [2.855804852, 0.624347564, 0.333339655], 

1789 [2.845637545, 1.633662034, -0.673499279], 

1790 [2.762013625, 2.698030593, -0.533251753], 

1791 [2.976224608, 0.992808148, -1.884517470], 

1792 [3.081930238, -0.360086596, -1.675422891], 

1793 [2.997750328, -0.624347564, -0.333339655], 

1794 [3.046288127, -1.839842986, 0.351754941], 

1795 [3.153106953, -2.780217935, -0.172940228], 

1796 [2.941516868, -1.796211682, 1.733036170], 

1797 [2.973148444, -2.718261443, 2.297634930], 

1798 [3.103876306, -1.056446212, -2.398978775], 

1799 [3.012441631, 1.398036276, -2.881807744]], 

1800 'positions 1.0': [[0.000000000000000, 0.000000000000000, 0.000000000000000], 

1801 [-0.044485647000000, -1.177978626000000, 0.743160105000000], 

1802 [-0.010824638000000, -2.411208517000000, 0.095333145000000], 

1803 [0.064150773000000, -2.466933785000000, -1.295623602000000], 

1804 [0.100950904000000, -1.287437054000000, -2.038959973000000], 

1805 [0.067356799000000, -0.053500209000000, -1.391376263000000], 

1806 [-0.013797739000000, 0.956881587000000, 0.503348328000000], 

1807 [-0.091346970000000, -1.134458005000000, 1.822398921000000], 

1808 [-0.039754009000000, -3.325680275000000, 0.672358669000000], 

1809 [0.085389531000000, -3.424849020000000, -1.798373823000000], 

1810 [0.146442780000000, -1.330172544000000, -3.119514770000000], 

1811 [0.100852832000000, 0.862456237000000, -1.964945566000000], 

1812 [3.042963537000000, -0.578056849000000, 3.494904751000000], 

1813 [3.118705908000000, -0.571969873000000, 2.415753956000000], 

1814 [3.078251846000000, 0.633650134000000, 1.734349558000000], 

1815 [2.971133368000000, 1.567038531000000, 2.272036098000000], 

1816 [3.181002362000000, 0.624347564000000, 0.333339655000000], 

1817 [3.170835055000000, 1.633662034000000, -0.673499279000000], 

1818 [3.087211135000000, 2.698030593000000, -0.533251753000000], 

1819 [3.301422118000000, 0.992808148000000, -1.884517470000000], 

1820 [3.407127748000000, -0.360086596000000, -1.675422891000000], 

1821 [3.322947838000000, -0.624347564000000, -0.333339655000000], 

1822 [3.371485637000000, -1.839842986000000, 0.351754941000000], 

1823 [3.478304463000000, -2.780217935000000, -0.172940228000000], 

1824 [3.266714378000000, -1.796211682000000, 1.733036170000000], 

1825 [3.298345954000000, -2.718261443000000, 2.297634930000000], 

1826 [3.429073816000000, -1.056446212000000, -2.398978775000000], 

1827 [3.337639141000000, 1.398036276000000, -2.881807744000000]], 

1828 'positions 1.2': [[0.000000000, 0.000000000, 0.000000000], 

1829 [-0.044485647, -1.177978626, 0.743160105], 

1830 [-0.010824638, -2.411208517, 0.095333145], 

1831 [0.064150773, -2.466933785, -1.295623602], 

1832 [0.100950904, -1.287437054, -2.038959973], 

1833 [0.067356799, -0.053500209, -1.391376263], 

1834 [-0.013797739, 0.956881587, 0.503348328], 

1835 [-0.091346970, -1.134458005, 1.822398921], 

1836 [-0.039754009, -3.325680275, 0.672358669], 

1837 [0.085389531, -3.424849020, -1.798373823], 

1838 [0.146442780, -1.330172544, -3.119514770], 

1839 [0.100852832, 0.862456237, -1.964945566], 

1840 [3.693358557, -0.578056849, 3.494904751], 

1841 [3.769100928, -0.571969873, 2.415753956], 

1842 [3.728646866, 0.633650134, 1.734349558], 

1843 [3.621528388, 1.567038531, 2.272036098], 

1844 [3.831397382, 0.624347564, 0.333339655], 

1845 [3.821230075, 1.633662034, -0.673499279], 

1846 [3.737606155, 2.698030593, -0.533251753], 

1847 [3.951817138, 0.992808148, -1.884517470], 

1848 [4.057522768, -0.360086596, -1.675422891], 

1849 [3.973342858, -0.624347564, -0.333339655], 

1850 [4.021880657, -1.839842986, 0.351754941], 

1851 [4.128699483, -2.780217935, -0.172940228], 

1852 [3.917109398, -1.796211682, 1.733036170], 

1853 [3.948740974, -2.718261443, 2.297634930], 

1854 [4.079468836, -1.056446212, -2.398978775], 

1855 [3.988034161, 1.398036276, -2.881807744]], 

1856 'positions 1.5': [[0.000000000, 0.000000000, 0.000000000], 

1857 [-0.044485647, -1.177978626, 0.743160105], 

1858 [-0.010824638, -2.411208517, 0.095333145], 

1859 [0.064150773, -2.466933785, -1.295623602], 

1860 [0.100950904, -1.287437054, -2.038959973], 

1861 [0.067356799, -0.053500209, -1.391376263], 

1862 [-0.013797739, 0.956881587, 0.503348328], 

1863 [-0.091346970, -1.134458005, 1.822398921], 

1864 [-0.039754009, -3.325680275, 0.672358669], 

1865 [0.085389531, -3.424849020, -1.798373823], 

1866 [0.146442780, -1.330172544, -3.119514770], 

1867 [0.100852832, 0.862456237, -1.964945566], 

1868 [4.668951087, -0.578056849, 3.494904751], 

1869 [4.744693458, -0.571969873, 2.415753956], 

1870 [4.704239396, 0.633650134, 1.734349558], 

1871 [4.597120918, 1.567038531, 2.272036098], 

1872 [4.806989912, 0.624347564, 0.333339655], 

1873 [4.796822605, 1.633662034, -0.673499279], 

1874 [4.713198685, 2.698030593, -0.533251753], 

1875 [4.927409668, 0.992808148, -1.884517470], 

1876 [5.033115298, -0.360086596, -1.675422891], 

1877 [4.948935388, -0.624347564, -0.333339655], 

1878 [4.997473187, -1.839842986, 0.351754941], 

1879 [5.104292013, -2.780217935, -0.172940228], 

1880 [4.892701928, -1.796211682, 1.733036170], 

1881 [4.924333504, -2.718261443, 2.297634930], 

1882 [5.055061366, -1.056446212, -2.398978775], 

1883 [4.963626691, 1.398036276, -2.881807744]], 

1884 'positions 2.0': [[0.000000000, 0.000000000, 0.000000000], 

1885 [-0.044485647, -1.177978626, 0.743160105], 

1886 [-0.010824638, -2.411208517, 0.095333145], 

1887 [0.064150773, -2.466933785, -1.295623602], 

1888 [0.100950904, -1.287437054, -2.038959973], 

1889 [0.067356799, -0.053500209, -1.391376263], 

1890 [-0.013797739, 0.956881587, 0.503348328], 

1891 [-0.091346970, -1.134458005, 1.822398921], 

1892 [-0.039754009, -3.325680275, 0.672358669], 

1893 [0.085389531, -3.424849020, -1.798373823], 

1894 [0.146442780, -1.330172544, -3.119514770], 

1895 [0.100852832, 0.862456237, -1.964945566], 

1896 [6.294938637, -0.578056849, 3.494904751], 

1897 [6.370681008, -0.571969873, 2.415753956], 

1898 [6.330226946, 0.633650134, 1.734349558], 

1899 [6.223108468, 1.567038531, 2.272036098], 

1900 [6.432977462, 0.624347564, 0.333339655], 

1901 [6.422810155, 1.633662034, -0.673499279], 

1902 [6.339186235, 2.698030593, -0.533251753], 

1903 [6.553397218, 0.992808148, -1.884517470], 

1904 [6.659102848, -0.360086596, -1.675422891], 

1905 [6.574922938, -0.624347564, -0.333339655], 

1906 [6.623460737, -1.839842986, 0.351754941], 

1907 [6.730279563, -2.780217935, -0.172940228], 

1908 [6.518689478, -1.796211682, 1.733036170], 

1909 [6.550321054, -2.718261443, 2.297634930], 

1910 [6.681048916, -1.056446212, -2.398978775], 

1911 [6.589614241, 1.398036276, -2.881807744]]}, 

1912 

1913 'Indole-benzene_T-shape_complex': { 

1914 'description': "Complex, S22, S26", 

1915 'name': "Indole-benzene_T-shape_complex", 

1916 's26_number': "21", 

1917 'interaction energy CC': -0.2437, 

1918 'interaction energies s22x5': [-0.2164, -0.2489, -0.2116, -0.1214, -0.0477], 

1919 'offset': -0.0052, 

1920 'symbols': 'CCCCCCHHHHHHHNCCCCCCCCHHHHHH', 

1921 'magmoms': None, 

1922 'dimer atoms': [12, 16], 

1923 # Optimisation level: MP2/cc-pVTZ 

1924 'positions': [[2.5118997, 1.6250148, 0.0000000], 

1925 [2.7130094, 0.9578537, -1.2082918], 

1926 [3.1177821, -0.3767436, -1.2083647], 

1927 [3.3213848, -1.0437307, 0.0000000], 

1928 [3.1177821, -0.3767436, 1.2083647], 

1929 [2.7130094, 0.9578537, 1.2082918], 

1930 [2.2024038, 2.6611358, 0.0000000], 

1931 [2.5511760, 1.4736908, -2.1445900], 

1932 [3.2702999, -0.8951406, -2.1448379], 

1933 [3.6368139, -2.0781521, 0.0000000], 

1934 [3.2702999, -0.8951406, 2.1448379], 

1935 [2.5511760, 1.4736908, 2.1445900], 

1936 [0.8065245, -0.4358866, 0.0000000], 

1937 [-0.1442408, -0.7686927, 0.0000000], 

1938 [-0.5161122, -2.0893220, 0.0000000], 

1939 [-1.8898755, -2.1814495, 0.0000000], 

1940 [-2.3932317, -0.8470830, 0.0000000], 

1941 [-1.2640653, 0.0195887, 0.0000000], 

1942 [-1.3896004, 1.4117668, 0.0000000], 

1943 [-2.6726501, 1.9366450, 0.0000000], 

1944 [-3.8054511, 1.0974790, 0.0000000], 

1945 [-3.6798167, -0.2817209, 0.0000000], 

1946 [0.2310024, -2.8653173, 0.0000000], 

1947 [-2.4585759, -3.0956052, 0.0000000], 

1948 [-0.5188733, 2.0539520, 0.0000000], 

1949 [-2.8077570, 3.0097859, 0.0000000], 

1950 [-4.7905991, 1.5439372, 0.0000000], 

1951 [-4.5580187, -0.9142916, 0.0000000]], 

1952 'positions 0.9': [[-0.052652077, -1.393225783, 0.000000000], 

1953 [-0.025543347, -0.696940104, -1.208292000], 

1954 [0.026348254, 0.696724226, -1.208365000], 

1955 [0.051042263, 1.393657541, 0.000000000], 

1956 [0.026348254, 0.696724226, 1.208365000], 

1957 [-0.025543347, -0.696940104, 1.208292000], 

1958 [-0.097430661, -2.473655966, 0.000000000], 

1959 [-0.040509756, -1.237360068, -2.144590000], 

1960 [0.050955575, 1.236531293, -2.144838000], 

1961 [0.089657645, 2.474412421, 0.000000000], 

1962 [0.050955575, 1.236531293, 2.144838000], 

1963 [-0.040509756, -1.237360068, 2.144590000], 

1964 [2.007797424, 0.000000000, 0.000000000], 

1965 [3.015114828, 0.005056388, 0.000000000], 

1966 [3.796769012, 1.132604937, 0.000000000], 

1967 [5.125653739, 0.772354616, 0.000000000], 

1968 [5.167047225, -0.653193161, 0.000000000], 

1969 [3.817202589, -1.104920876, 0.000000000], 

1970 [3.482542920, -2.462094972, 0.000000000], 

1971 [4.524735226, -3.376178892, 0.000000000], 

1972 [5.869058665, -2.951641292, 0.000000000], 

1973 [6.199398544, -1.606705567, 0.000000000], 

1974 [3.343074787, 2.109594763, 0.000000000], 

1975 [5.961043541, 1.451489921, 0.000000000], 

1976 [2.450153978, -2.785730808, 0.000000000], 

1977 [4.303017780, -4.434822780, 0.000000000], 

1978 [6.655123584, -3.694570139, 0.000000000], 

1979 [7.235724321, -1.294593877, 0.000000000]], 

1980 'positions 1.0': [[-0.052652077000000, -1.393225783000000, 0.000000000000000], 

1981 [-0.025543347000000, -0.696940104000000, -1.208292000000000], 

1982 [0.026348254000000, 0.696724226000000, -1.208365000000000], 

1983 [0.051042263000000, 1.393657541000000, 0.000000000000000], 

1984 [0.026348254000000, 0.696724226000000, 1.208365000000000], 

1985 [-0.025543347000000, -0.696940104000000, 1.208292000000000], 

1986 [-0.097430661000000, -2.473655966000000, 0.000000000000000], 

1987 [-0.040509756000000, -1.237360068000000, -2.144590000000000], 

1988 [0.050955575000000, 1.236531293000000, -2.144838000000000], 

1989 [0.089657645000000, 2.474412421000000, 0.000000000000000], 

1990 [0.050955575000000, 1.236531293000000, 2.144838000000000], 

1991 [-0.040509756000000, -1.237360068000000, 2.144590000000000], 

1992 [2.230886026727273, 0.000000000000000, 0.000000000000000], 

1993 [3.238203430727273, 0.005056388000000, 0.000000000000000], 

1994 [4.019857614727273, 1.132604937000000, 0.000000000000000], 

1995 [5.348742341727273, 0.772354616000000, 0.000000000000000], 

1996 [5.390135827727273, -0.653193161000000, 0.000000000000000], 

1997 [4.040291191727273, -1.104920876000000, 0.000000000000000], 

1998 [3.705631522727273, -2.462094972000000, 0.000000000000000], 

1999 [4.747823828727273, -3.376178892000000, 0.000000000000000], 

2000 [6.092147267727273, -2.951641292000000, 0.000000000000000], 

2001 [6.422487146727273, -1.606705567000000, 0.000000000000000], 

2002 [3.566163389727273, 2.109594763000000, 0.000000000000000], 

2003 [6.184132143727273, 1.451489921000000, 0.000000000000000], 

2004 [2.673242580727273, -2.785730808000000, 0.000000000000000], 

2005 [4.526106382727273, -4.434822780000000, 0.000000000000000], 

2006 [6.878212186727272, -3.694570139000000, 0.000000000000000], 

2007 [7.458812923727273, -1.294593877000000, 0.000000000000000]], 

2008 'positions 1.2': [[-0.052652077, -1.393225783, 0.000000000], 

2009 [-0.025543347, -0.696940104, -1.208292000], 

2010 [0.026348254, 0.696724226, -1.208365000], 

2011 [0.051042263, 1.393657541, 0.000000000], 

2012 [0.026348254, 0.696724226, 1.208365000], 

2013 [-0.025543347, -0.696940104, 1.208292000], 

2014 [-0.097430661, -2.473655966, 0.000000000], 

2015 [-0.040509756, -1.237360068, -2.144590000], 

2016 [0.050955575, 1.236531293, -2.144838000], 

2017 [0.089657645, 2.474412421, 0.000000000], 

2018 [0.050955575, 1.236531293, 2.144838000], 

2019 [-0.040509756, -1.237360068, 2.144590000], 

2020 [2.677063232, 0.000000000, 0.000000000], 

2021 [3.684380636, 0.005056388, 0.000000000], 

2022 [4.466034820, 1.132604937, 0.000000000], 

2023 [5.794919547, 0.772354616, 0.000000000], 

2024 [5.836313033, -0.653193161, 0.000000000], 

2025 [4.486468397, -1.104920876, 0.000000000], 

2026 [4.151808728, -2.462094972, 0.000000000], 

2027 [5.194001034, -3.376178892, 0.000000000], 

2028 [6.538324473, -2.951641292, 0.000000000], 

2029 [6.868664352, -1.606705567, 0.000000000], 

2030 [4.012340595, 2.109594763, 0.000000000], 

2031 [6.630309349, 1.451489921, 0.000000000], 

2032 [3.119419786, -2.785730808, 0.000000000], 

2033 [4.972283588, -4.434822780, 0.000000000], 

2034 [7.324389392, -3.694570139, 0.000000000], 

2035 [7.904990129, -1.294593877, 0.000000000]], 

2036 'positions 1.5': [[-0.052652077, -1.393225783, 0.000000000], 

2037 [-0.025543347, -0.696940104, -1.208292000], 

2038 [0.026348254, 0.696724226, -1.208365000], 

2039 [0.051042263, 1.393657541, 0.000000000], 

2040 [0.026348254, 0.696724226, 1.208365000], 

2041 [-0.025543347, -0.696940104, 1.208292000], 

2042 [-0.097430661, -2.473655966, 0.000000000], 

2043 [-0.040509756, -1.237360068, -2.144590000], 

2044 [0.050955575, 1.236531293, -2.144838000], 

2045 [0.089657645, 2.474412421, 0.000000000], 

2046 [0.050955575, 1.236531293, 2.144838000], 

2047 [-0.040509756, -1.237360068, 2.144590000], 

2048 [3.346329040, 0.000000000, 0.000000000], 

2049 [4.353646444, 0.005056388, 0.000000000], 

2050 [5.135300628, 1.132604937, 0.000000000], 

2051 [6.464185355, 0.772354616, 0.000000000], 

2052 [6.505578841, -0.653193161, 0.000000000], 

2053 [5.155734205, -1.104920876, 0.000000000], 

2054 [4.821074536, -2.462094972, 0.000000000], 

2055 [5.863266842, -3.376178892, 0.000000000], 

2056 [7.207590281, -2.951641292, 0.000000000], 

2057 [7.537930160, -1.606705567, 0.000000000], 

2058 [4.681606403, 2.109594763, 0.000000000], 

2059 [7.299575157, 1.451489921, 0.000000000], 

2060 [3.788685594, -2.785730808, 0.000000000], 

2061 [5.641549396, -4.434822780, 0.000000000], 

2062 [7.993655200, -3.694570139, 0.000000000], 

2063 [8.574255937, -1.294593877, 0.000000000]], 

2064 'positions 2.0': [[-0.052652077, -1.393225783, 0.000000000], 

2065 [-0.025543347, -0.696940104, -1.208292000], 

2066 [0.026348254, 0.696724226, -1.208365000], 

2067 [0.051042263, 1.393657541, 0.000000000], 

2068 [0.026348254, 0.696724226, 1.208365000], 

2069 [-0.025543347, -0.696940104, 1.208292000], 

2070 [-0.097430661, -2.473655966, 0.000000000], 

2071 [-0.040509756, -1.237360068, -2.144590000], 

2072 [0.050955575, 1.236531293, -2.144838000], 

2073 [0.089657645, 2.474412421, 0.000000000], 

2074 [0.050955575, 1.236531293, 2.144838000], 

2075 [-0.040509756, -1.237360068, 2.144590000], 

2076 [4.461772054, 0.000000000, 0.000000000], 

2077 [5.469089458, 0.005056388, 0.000000000], 

2078 [6.250743642, 1.132604937, 0.000000000], 

2079 [7.579628369, 0.772354616, 0.000000000], 

2080 [7.621021855, -0.653193161, 0.000000000], 

2081 [6.271177219, -1.104920876, 0.000000000], 

2082 [5.936517550, -2.462094972, 0.000000000], 

2083 [6.978709856, -3.376178892, 0.000000000], 

2084 [8.323033295, -2.951641292, 0.000000000], 

2085 [8.653373174, -1.606705567, 0.000000000], 

2086 [5.797049417, 2.109594763, 0.000000000], 

2087 [8.415018171, 1.451489921, 0.000000000], 

2088 [4.904128608, -2.785730808, 0.000000000], 

2089 [6.756992410, -4.434822780, 0.000000000], 

2090 [9.109098214, -3.694570139, 0.000000000], 

2091 [9.689698951, -1.294593877, 0.000000000]]}, 

2092 

2093 'Methane_dimer': { 

2094 'description': "Complex, S22, S26, dispersion bonded", 

2095 'name': "Methane_dimer", 

2096 's26_number': "08", 

2097 'interaction energy CC': -0.0230, 

2098 'interaction energies s22x5': [-0.0147, -0.0230, -0.0108, -0.0026, -0.0004], 

2099 'offset': 0.0000, 

2100 'symbols': 'CHHHHCHHHH', 

2101 'magmoms': None, 

2102 'dimer atoms': [5, 5], 

2103 # Optimisation level: CCSD(T)/cc-pVTZ 

2104 'positions': [[0.000000, -0.000140, 1.859161], 

2105 [-0.888551, 0.513060, 1.494685], 

2106 [0.888551, 0.513060, 1.494685], 

2107 [0.000000, -1.026339, 1.494868], 

2108 [0.000000, 0.000089, 2.948284], 

2109 [0.000000, 0.000140, -1.859161], 

2110 [0.000000, -0.000089, -2.948284], 

2111 [-0.888551, -0.513060, -1.494685], 

2112 [0.888551, -0.513060, -1.494685], 

2113 [0.000000, 1.026339, -1.494868]], 

2114 'positions 0.9': [[0.000000000, 0.000000000, 0.000000000], 

2115 [0.364514644, 0.513239461, -0.888512354], 

2116 [0.364514644, 0.513105641, 0.888589641], 

2117 [0.364215723, -1.026226426, -0.000077278], 

2118 [-1.089122980, 0.000311014, 0.000000023], 

2119 [3.346489810, 0.000000000, 0.000000000], 

2120 [4.435612789, -0.000311014, -0.000000023], 

2121 [2.981975165, -0.513105641, -0.888589641], 

2122 [2.981975165, -0.513239461, 0.888512354], 

2123 [2.982274086, 1.026226426, 0.000077278]], 

2124 'positions 1.0': [[0.000000000000000, 0.000000000000000, 0.000000000000000], 

2125 [0.364514644000000, 0.513239461000000, -0.888512354000000], 

2126 [0.364514644000000, 0.513105641000000, 0.888589641000000], 

2127 [0.364215723000000, -1.026226426000000, -0.000077278000000], 

2128 [-1.089122980000000, 0.000311014000000, 0.000000023000000], 

2129 [3.718322011090909, 0.000000000000000, 0.000000000000000], 

2130 [4.807444990090909, -0.000311014000000, -0.000000023000000], 

2131 [3.353807366090909, -0.513105641000000, -0.888589641000000], 

2132 [3.353807366090909, -0.513239461000000, 0.888512354000000], 

2133 [3.354106287090909, 1.026226426000000, 0.000077278000000]], 

2134 'positions 1.2': [[0.000000000, 0.000000000, 0.000000000], 

2135 [0.364514644, 0.513239461, -0.888512354], 

2136 [0.364514644, 0.513105641, 0.888589641], 

2137 [0.364215723, -1.026226426, -0.000077278], 

2138 [-1.089122980, 0.000311014, 0.000000023], 

2139 [4.461986413, 0.000000000, 0.000000000], 

2140 [5.551109392, -0.000311014, -0.000000023], 

2141 [4.097471768, -0.513105641, -0.888589641], 

2142 [4.097471768, -0.513239461, 0.888512354], 

2143 [4.097770689, 1.026226426, 0.000077278]], 

2144 'positions 1.5': [[0.000000000, 0.000000000, 0.000000000], 

2145 [0.364514644, 0.513239461, -0.888512354], 

2146 [0.364514644, 0.513105641, 0.888589641], 

2147 [0.364215723, -1.026226426, -0.000077278], 

2148 [-1.089122980, 0.000311014, 0.000000023], 

2149 [5.577483016, 0.000000000, 0.000000000], 

2150 [6.666605995, -0.000311014, -0.000000023], 

2151 [5.212968371, -0.513105641, -0.888589641], 

2152 [5.212968371, -0.513239461, 0.888512354], 

2153 [5.213267292, 1.026226426, 0.000077278]], 

2154 'positions 2.0': [[0.000000000, 0.000000000, 0.000000000], 

2155 [0.364514644, 0.513239461, -0.888512354], 

2156 [0.364514644, 0.513105641, 0.888589641], 

2157 [0.364215723, -1.026226426, -0.000077278], 

2158 [-1.089122980, 0.000311014, 0.000000023], 

2159 [7.436644022, 0.000000000, 0.000000000], 

2160 [8.525767001, -0.000311014, -0.000000023], 

2161 [7.072129377, -0.513105641, -0.888589641], 

2162 [7.072129377, -0.513239461, 0.888512354], 

2163 [7.072428298, 1.026226426, 0.000077278]]}, 

2164 

2165 'Phenol_dimer': { 

2166 'description': "Complex, S22, S26", 

2167 'name': "Phenol_dimer", 

2168 's26_number': "22", 

2169 'interaction energy CC': -0.3075, 

2170 'interaction energies s22x5': [-0.2784, -0.3057, -0.2511, -0.1479, -0.0598], 

2171 'offset': 0.0018, 

2172 'symbols': 'COHCCCCCHHHHHOCHCCCCCHHHHH', 

2173 'magmoms': None, 

2174 'dimer atoms': [13, 13], 

2175 # Optimisation level: MP2/cc-pVTZ 

2176 'positions': [[-2.0071056, 0.7638459, -0.1083509], 

2177 [-1.3885044, 1.9298523, -0.4431206], 

2178 [-0.5238121, 1.9646519, -0.0064609], 

2179 [-1.4630807, -0.1519120, 0.7949930], 

2180 [-2.1475789, -1.3295094, 1.0883677], 

2181 [-3.3743208, -1.6031427, 0.4895864], 

2182 [-3.9143727, -0.6838545, -0.4091028], 

2183 [-3.2370496, 0.4929609, -0.7096126], 

2184 [-0.5106510, 0.0566569, 1.2642563], 

2185 [-1.7151135, -2.0321452, 1.7878417], 

2186 [-3.9024664, -2.5173865, 0.7197947], 

2187 [-4.8670730, -0.8822939, -0.8811319], 

2188 [-3.6431662, 1.2134345, -1.4057590], 

2189 [1.3531168, 1.9382724, 0.4723133], 

2190 [2.0369747, 0.7865043, 0.1495491], 

2191 [1.7842846, 2.3487495, 1.2297110], 

2192 [1.5904026, 0.0696860, -0.9574153], 

2193 [2.2417367, -1.1069765, -1.3128110], 

2194 [3.3315674, -1.5665603, -0.5748636], 

2195 [3.7696838, -0.8396901, 0.5286439], 

2196 [3.1224836, 0.3383498, 0.8960491], 

2197 [0.7445512, 0.4367983, -1.5218583], 

2198 [1.8921463, -1.6649726, -2.1701843], 

2199 [3.8330227, -2.4811537, -0.8566666], 

2200 [4.6137632, -1.1850101, 1.1092635], 

2201 [3.4598854, 0.9030376, 1.7569489]], 

2202 'positions 0.9': [[-1.445967355, -1.221065858, 0.265808750], 

2203 [-0.945229913, -0.047318091, -0.209467563], 

2204 [0.000000000, 0.000000000, 0.000000000], 

2205 [-0.683142700, -2.127785201, 1.005109011], 

2206 [-1.257798399, -3.314090975, 1.456540663], 

2207 [-2.590627730, -3.605427919, 1.179051667], 

2208 [-3.348500619, -2.695116849, 0.443286115], 

2209 [-2.782549405, -1.509701903, -0.013287247], 

2210 [0.352786431, -1.905463972, 1.224781047], 

2211 [-0.656349187, -4.009576034, 2.026231320], 

2212 [-3.032993188, -4.526384329, 1.531085059], 

2213 [-4.385512900, -2.907317436, 0.221017935], 

2214 [-3.357888956, -0.796017014, -0.586234960], 

2215 [1.743489077, 0.000000000, 0.000000000], 

2216 [2.341981491, -1.142898789, -0.483732445], 

2217 [2.342838533, 0.417604441, 0.628041164], 

2218 [1.645485086, -1.867622674, -1.447211527], 

2219 [2.204739700, -3.035912794, -1.954567993], 

2220 [3.449296078, -3.479350313, -1.509647408], 

2221 [4.136609561, -2.744696418, -0.547410307], 

2222 [3.584309534, -1.574952605, -0.029436748], 

2223 [0.681454799, -1.513028491, -1.784467064], 

2224 [1.661729182, -3.600082357, -2.699896207], 

2225 [3.877956013, -4.387511286, -1.908204233], 

2226 [5.102623102, -3.077497147, -0.194005162], 

2227 [4.116289930, -1.004251641, 0.722333197]], 

2228 'positions 1.0': [[-1.445967355000000, -1.221065858000000, 0.265808750000000], 

2229 [-0.945229913000000, -0.047318091000000, -0.209467563000000], 

2230 [0.000000000000000, 0.000000000000000, 0.000000000000000], 

2231 [-0.683142700000000, -2.127785201000000, 1.005109011000000], 

2232 [-1.257798399000000, -3.314090975000000, 1.456540663000000], 

2233 [-2.590627730000000, -3.605427919000000, 1.179051667000000], 

2234 [-3.348500619000000, -2.695116849000000, 0.443286115000000], 

2235 [-2.782549405000000, -1.509701903000000, -0.013287247000000], 

2236 [0.352786431000000, -1.905463972000000, 1.224781047000000], 

2237 [-0.656349187000000, -4.009576034000000, 2.026231320000000], 

2238 [-3.032993188000000, -4.526384329000000, 1.531085059000000], 

2239 [-4.385512900000000, -2.907317436000000, 0.221017935000000], 

2240 [-3.357888956000000, -0.796017014000000, -0.586234960000000], 

2241 [1.937210085636364, 0.000000000000000, 0.000000000000000], 

2242 [2.535702499636364, -1.142898789000000, -0.483732445000000], 

2243 [2.536559541636364, 0.417604441000000, 0.628041164000000], 

2244 [1.839206094636364, -1.867622674000000, -1.447211527000000], 

2245 [2.398460708636364, -3.035912794000000, -1.954567993000000], 

2246 [3.643017086636364, -3.479350313000000, -1.509647408000000], 

2247 [4.330330569636364, -2.744696418000000, -0.547410307000000], 

2248 [3.778030542636364, -1.574952605000000, -0.029436748000000], 

2249 [0.875175807636364, -1.513028491000000, -1.784467064000000], 

2250 [1.855450190636364, -3.600082357000000, -2.699896207000000], 

2251 [4.071677021636363, -4.387511286000000, -1.908204233000000], 

2252 [5.296344110636364, -3.077497147000000, -0.194005162000000], 

2253 [4.310010938636363, -1.004251641000000, 0.722333197000000]], 

2254 'positions 1.2': [[-1.445967355, -1.221065858, 0.265808750], 

2255 [-0.945229913, -0.047318091, -0.209467563], 

2256 [0.000000000, 0.000000000, 0.000000000], 

2257 [-0.683142700, -2.127785201, 1.005109011], 

2258 [-1.257798399, -3.314090975, 1.456540663], 

2259 [-2.590627730, -3.605427919, 1.179051667], 

2260 [-3.348500619, -2.695116849, 0.443286115], 

2261 [-2.782549405, -1.509701903, -0.013287247], 

2262 [0.352786431, -1.905463972, 1.224781047], 

2263 [-0.656349187, -4.009576034, 2.026231320], 

2264 [-3.032993188, -4.526384329, 1.531085059], 

2265 [-4.385512900, -2.907317436, 0.221017935], 

2266 [-3.357888956, -0.796017014, -0.586234960], 

2267 [2.324652103, 0.000000000, 0.000000000], 

2268 [2.923144517, -1.142898789, -0.483732445], 

2269 [2.924001559, 0.417604441, 0.628041164], 

2270 [2.226648112, -1.867622674, -1.447211527], 

2271 [2.785902726, -3.035912794, -1.954567993], 

2272 [4.030459104, -3.479350313, -1.509647408], 

2273 [4.717772587, -2.744696418, -0.547410307], 

2274 [4.165472560, -1.574952605, -0.029436748], 

2275 [1.262617825, -1.513028491, -1.784467064], 

2276 [2.242892208, -3.600082357, -2.699896207], 

2277 [4.459119039, -4.387511286, -1.908204233], 

2278 [5.683786128, -3.077497147, -0.194005162], 

2279 [4.697452956, -1.004251641, 0.722333197]], 

2280 'positions 1.5': [[-1.445967355, -1.221065858, 0.265808750], 

2281 [-0.945229913, -0.047318091, -0.209467563], 

2282 [0.000000000, 0.000000000, 0.000000000], 

2283 [-0.683142700, -2.127785201, 1.005109011], 

2284 [-1.257798399, -3.314090975, 1.456540663], 

2285 [-2.590627730, -3.605427919, 1.179051667], 

2286 [-3.348500619, -2.695116849, 0.443286115], 

2287 [-2.782549405, -1.509701903, -0.013287247], 

2288 [0.352786431, -1.905463972, 1.224781047], 

2289 [-0.656349187, -4.009576034, 2.026231320], 

2290 [-3.032993188, -4.526384329, 1.531085059], 

2291 [-4.385512900, -2.907317436, 0.221017935], 

2292 [-3.357888956, -0.796017014, -0.586234960], 

2293 [2.905815129, 0.000000000, 0.000000000], 

2294 [3.504307543, -1.142898789, -0.483732445], 

2295 [3.505164585, 0.417604441, 0.628041164], 

2296 [2.807811138, -1.867622674, -1.447211527], 

2297 [3.367065752, -3.035912794, -1.954567993], 

2298 [4.611622130, -3.479350313, -1.509647408], 

2299 [5.298935613, -2.744696418, -0.547410307], 

2300 [4.746635586, -1.574952605, -0.029436748], 

2301 [1.843780851, -1.513028491, -1.784467064], 

2302 [2.824055234, -3.600082357, -2.699896207], 

2303 [5.040282065, -4.387511286, -1.908204233], 

2304 [6.264949154, -3.077497147, -0.194005162], 

2305 [5.278615982, -1.004251641, 0.722333197]], 

2306 'positions 2.0': [[-1.445967355, -1.221065858, 0.265808750], 

2307 [-0.945229913, -0.047318091, -0.209467563], 

2308 [0.000000000, 0.000000000, 0.000000000], 

2309 [-0.683142700, -2.127785201, 1.005109011], 

2310 [-1.257798399, -3.314090975, 1.456540663], 

2311 [-2.590627730, -3.605427919, 1.179051667], 

2312 [-3.348500619, -2.695116849, 0.443286115], 

2313 [-2.782549405, -1.509701903, -0.013287247], 

2314 [0.352786431, -1.905463972, 1.224781047], 

2315 [-0.656349187, -4.009576034, 2.026231320], 

2316 [-3.032993188, -4.526384329, 1.531085059], 

2317 [-4.385512900, -2.907317436, 0.221017935], 

2318 [-3.357888956, -0.796017014, -0.586234960], 

2319 [3.874420172, 0.000000000, 0.000000000], 

2320 [4.472912586, -1.142898789, -0.483732445], 

2321 [4.473769628, 0.417604441, 0.628041164], 

2322 [3.776416181, -1.867622674, -1.447211527], 

2323 [4.335670795, -3.035912794, -1.954567993], 

2324 [5.580227173, -3.479350313, -1.509647408], 

2325 [6.267540656, -2.744696418, -0.547410307], 

2326 [5.715240629, -1.574952605, -0.029436748], 

2327 [2.812385894, -1.513028491, -1.784467064], 

2328 [3.792660277, -3.600082357, -2.699896207], 

2329 [6.008887108, -4.387511286, -1.908204233], 

2330 [7.233554197, -3.077497147, -0.194005162], 

2331 [6.247221025, -1.004251641, 0.722333197]]}, 

2332 

2333 'Pyrazine_dimer': { 

2334 'description': "Complex, S22, S26, dispersion bonded", 

2335 'name': "Pyrazine_dimer", 

2336 's26_number': "12", 

2337 'interaction energy CC': -0.1821, 

2338 'interaction energies s22x5': [-0.0733, -0.1956, -0.1310, -0.0425, -0.0082], 

2339 'offset': -0.0135, 

2340 'symbols': 'CCNCCNHHHHCCNCCNHHHH', 

2341 'magmoms': None, 

2342 'dimer atoms': [10, 10], 

2343 # Optimisation level: MP2/cc-pVTZ 

2344 'positions': [[-1.2471894, -1.1718212, -0.6961388], 

2345 [-1.2471894, -1.1718212, 0.6961388], 

2346 [-0.2589510, -1.7235771, 1.4144796], 

2347 [0.7315327, -2.2652221, 0.6967288], 

2348 [0.7315327, -2.2652221, -0.6967288], 

2349 [-0.2589510, -1.7235771, -1.4144796], 

2350 [-2.0634363, -0.7223199, -1.2472797], 

2351 [-2.0634363, -0.7223199, 1.2472797], 

2352 [1.5488004, -2.7128282, 1.2475604], 

2353 [1.5488004, -2.7128282, -1.2475604], 

2354 [-0.3380031, 2.0800608, 1.1300452], 

2355 [0.8540254, 1.3593471, 1.1306308], 

2356 [1.4701787, 0.9907598, 0.0000000], 

2357 [0.8540254, 1.3593471, -1.1306308], 

2358 [-0.3380031, 2.0800608, -1.1300452], 

2359 [-0.9523059, 2.4528836, 0.0000000], 

2360 [-0.8103758, 2.3643033, 2.0618643], 

2361 [1.3208583, 1.0670610, 2.0623986], 

2362 [1.3208583, 1.0670610, -2.0623986], 

2363 [-0.8103758, 2.3643033, -2.0618643]], 

2364 'positions 0.9': [[0.395653045, 1.059432142, -0.696139000], 

2365 [0.395653045, 1.059432142, 0.696139000], 

2366 [-0.003263357, 0.000227377, 1.414480000], 

2367 [-0.391847355, -1.059697307, 0.696729000], 

2368 [-0.391847355, -1.059697307, -0.696729000], 

2369 [-0.003263357, 0.000227377, -1.414480000], 

2370 [0.718983381, 1.933370245, -1.247280000], 

2371 [0.718983381, 1.933370245, 1.247280000], 

2372 [-0.713152254, -1.934362753, 1.247560000], 

2373 [-0.713152254, -1.934362753, -1.247560000], 

2374 [3.398538200, 0.643131999, 1.130045000], 

2375 [2.862793235, -0.642689433, 1.130631000], 

2376 [2.589772167, -1.306738847, 0.000000000], 

2377 [2.862793235, -0.642689433, -1.130631000], 

2378 [3.398538200, 0.643131999, -1.130045000], 

2379 [3.676023139, 1.305979850, 0.000000000], 

2380 [3.609496345, 1.152471205, 2.061864000], 

2381 [2.643057716, -1.147744338, 2.062399000], 

2382 [2.643057716, -1.147744338, -2.062399000], 

2383 [3.609496345, 1.152471205, -2.061864000]], 

2384 'positions 1.0': [[0.395653045000000, 1.059432142000000, -0.696139000000000], 

2385 [0.395653045000000, 1.059432142000000, 0.696139000000000], 

2386 [-0.003263357000000, 0.000227377000000, 1.414480000000000], 

2387 [-0.391847355000000, -1.059697307000000, 0.696729000000000], 

2388 [-0.391847355000000, -1.059697307000000, -0.696729000000000], 

2389 [-0.003263357000000, 0.000227377000000, -1.414480000000000], 

2390 [0.718983381000000, 1.933370245000000, -1.247280000000000], 

2391 [0.718983381000000, 1.933370245000000, 1.247280000000000], 

2392 [-0.713152254000000, -1.934362753000000, 1.247560000000000], 

2393 [-0.713152254000000, -1.934362753000000, -1.247560000000000], 

2394 [3.746481288363636, 0.643131999000000, 1.130045000000000], 

2395 [3.210736323363636, -0.642689433000000, 1.130631000000000], 

2396 [2.937715255363636, -1.306738847000000, 0.000000000000000], 

2397 [3.210736323363636, -0.642689433000000, -1.130631000000000], 

2398 [3.746481288363636, 0.643131999000000, -1.130045000000000], 

2399 [4.023966227363637, 1.305979850000000, 0.000000000000000], 

2400 [3.957439433363636, 1.152471205000000, 2.061864000000000], 

2401 [2.991000804363636, -1.147744338000000, 2.062399000000000], 

2402 [2.991000804363636, -1.147744338000000, -2.062399000000000], 

2403 [3.957439433363636, 1.152471205000000, -2.061864000000000]], 

2404 'positions 1.2': [[0.395653045, 1.059432142, -0.696139000], 

2405 [0.395653045, 1.059432142, 0.696139000], 

2406 [-0.003263357, 0.000227377, 1.414480000], 

2407 [-0.391847355, -1.059697307, 0.696729000], 

2408 [-0.391847355, -1.059697307, -0.696729000], 

2409 [-0.003263357, 0.000227377, -1.414480000], 

2410 [0.718983381, 1.933370245, -1.247280000], 

2411 [0.718983381, 1.933370245, 1.247280000], 

2412 [-0.713152254, -1.934362753, 1.247560000], 

2413 [-0.713152254, -1.934362753, -1.247560000], 

2414 [4.442367465, 0.643131999, 1.130045000], 

2415 [3.906622500, -0.642689433, 1.130631000], 

2416 [3.633601432, -1.306738847, 0.000000000], 

2417 [3.906622500, -0.642689433, -1.130631000], 

2418 [4.442367465, 0.643131999, -1.130045000], 

2419 [4.719852404, 1.305979850, 0.000000000], 

2420 [4.653325610, 1.152471205, 2.061864000], 

2421 [3.686886981, -1.147744338, 2.062399000], 

2422 [3.686886981, -1.147744338, -2.062399000], 

2423 [4.653325610, 1.152471205, -2.061864000]], 

2424 'positions 1.5': [[0.395653045, 1.059432142, -0.696139000], 

2425 [0.395653045, 1.059432142, 0.696139000], 

2426 [-0.003263357, 0.000227377, 1.414480000], 

2427 [-0.391847355, -1.059697307, 0.696729000], 

2428 [-0.391847355, -1.059697307, -0.696729000], 

2429 [-0.003263357, 0.000227377, -1.414480000], 

2430 [0.718983381, 1.933370245, -1.247280000], 

2431 [0.718983381, 1.933370245, 1.247280000], 

2432 [-0.713152254, -1.934362753, 1.247560000], 

2433 [-0.713152254, -1.934362753, -1.247560000], 

2434 [5.486196730, 0.643131999, 1.130045000], 

2435 [4.950451765, -0.642689433, 1.130631000], 

2436 [4.677430697, -1.306738847, 0.000000000], 

2437 [4.950451765, -0.642689433, -1.130631000], 

2438 [5.486196730, 0.643131999, -1.130045000], 

2439 [5.763681669, 1.305979850, 0.000000000], 

2440 [5.697154875, 1.152471205, 2.061864000], 

2441 [4.730716246, -1.147744338, 2.062399000], 

2442 [4.730716246, -1.147744338, -2.062399000], 

2443 [5.697154875, 1.152471205, -2.061864000]], 

2444 'positions 2.0': [[0.395653045, 1.059432142, -0.696139000], 

2445 [0.395653045, 1.059432142, 0.696139000], 

2446 [-0.003263357, 0.000227377, 1.414480000], 

2447 [-0.391847355, -1.059697307, 0.696729000], 

2448 [-0.391847355, -1.059697307, -0.696729000], 

2449 [-0.003263357, 0.000227377, -1.414480000], 

2450 [0.718983381, 1.933370245, -1.247280000], 

2451 [0.718983381, 1.933370245, 1.247280000], 

2452 [-0.713152254, -1.934362753, 1.247560000], 

2453 [-0.713152254, -1.934362753, -1.247560000], 

2454 [7.225912172, 0.643131999, 1.130045000], 

2455 [6.690167207, -0.642689433, 1.130631000], 

2456 [6.417146139, -1.306738847, 0.000000000], 

2457 [6.690167207, -0.642689433, -1.130631000], 

2458 [7.225912172, 0.643131999, -1.130045000], 

2459 [7.503397111, 1.305979850, 0.000000000], 

2460 [7.436870317, 1.152471205, 2.061864000], 

2461 [6.470431688, -1.147744338, 2.062399000], 

2462 [6.470431688, -1.147744338, -2.062399000], 

2463 [7.436870317, 1.152471205, -2.061864000]]}, 

2464 

2465 'Uracil_dimer_h-bonded': { 

2466 'description': "Complex, S22, S26, 2 h-bonds, double h-bond, nucleic base", 

2467 'name': "Uracil_dimer_h-bonded", 

2468 's26_number': "05", 

2469 'interaction energy CC': -0.8972, 

2470 'interaction energies s22x5': [-0.8122, -0.8872, -0.7441, -0.4536, -0.1986], 

2471 'offset': 0.0100, 

2472 'symbols': 'OCNCCCNOHHHHOCNCCCNOHHHH', 

2473 'magmoms': None, 

2474 'dimer atoms': [12, 12], 

2475 # Optimisation level: MP2/cc-pVTZ 

2476 'positions': [[-1.4663316, 1.0121693, 0.0000000], 

2477 [-0.6281464, 1.9142678, 0.0000000], 

2478 [0.7205093, 1.6882688, 0.0000000], 

2479 [1.6367290, 2.7052764, 0.0000000], 

2480 [1.2769036, 4.0061763, 0.0000000], 

2481 [-0.1286005, 4.3621549, 0.0000000], 

2482 [-0.9777230, 3.2396433, 0.0000000], 

2483 [-0.5972229, 5.4864066, 0.0000000], 

2484 [2.0103504, 4.7938642, 0.0000000], 

2485 [1.0232515, 0.7061820, 0.0000000], 

2486 [-1.9700268, 3.4323850, 0.0000000], 

2487 [2.6690620, 2.3883417, 0.0000000], 

2488 [1.4663316, -1.0121693, 0.0000000], 

2489 [0.6281464, -1.9142678, 0.0000000], 

2490 [-0.7205093, -1.6882688, 0.0000000], 

2491 [-1.6367290, -2.7052764, 0.0000000], 

2492 [-1.2769036, -4.0061763, 0.0000000], 

2493 [0.1286005, -4.3621549, 0.0000000], 

2494 [0.9777230, -3.2396433, 0.0000000], 

2495 [0.5972229, -5.4864066, 0.0000000], 

2496 [-2.0103504, -4.7938642, 0.0000000], 

2497 [-1.0232515, -0.7061820, 0.0000000], 

2498 [1.9700268, -3.4323850, 0.0000000], 

2499 [-2.6690620, -2.3883417, 0.0000000]], 

2500 'positions 0.9': [[0.000000000, 0.000000000, 0.000000000], 

2501 [-0.664243938, 1.036879148, 0.000000000], 

2502 [-0.108663437, 2.286389518, 0.000000000], 

2503 [-0.864691937, 3.427521953, 0.000000000], 

2504 [-2.214231597, 3.403909532, 0.000000000], 

2505 [-2.909869859, 2.131803891, 0.000000000], 

2506 [-2.034924624, 1.029301194, 0.000000000], 

2507 [-4.115521524, 1.958733959, 0.000000000], 

2508 [-2.793840332, 4.310799346, 0.000000000], 

2509 [0.917908194, 2.334329905, 0.000000000], 

2510 [-2.469325804, 0.116551326, 0.000000000], 

2511 [-0.300037631, 4.348024043, 0.000000000], 

2512 [2.515009084, 2.334329905, 0.000000000], 

2513 [3.179253022, 1.297450757, 0.000000000], 

2514 [2.623672521, 0.047940387, 0.000000000], 

2515 [3.379701020, -1.093192048, 0.000000000], 

2516 [4.729240680, -1.069579627, 0.000000000], 

2517 [5.424878943, 0.202526014, 0.000000000], 

2518 [4.549933708, 1.305028711, 0.000000000], 

2519 [6.630530608, 0.375595946, 0.000000000], 

2520 [5.308849416, -1.976469441, 0.000000000], 

2521 [1.597100890, 0.000000000, 0.000000000], 

2522 [4.984334888, 2.217778579, 0.000000000], 

2523 [2.815046715, -2.013694138, 0.000000000]], 

2524 'positions 1.0': [[0.000000000000000, 0.000000000000000, 0.000000000000000], 

2525 [-0.664243938000000, 1.036879148000000, 0.000000000000000], 

2526 [-0.108663437000000, 2.286389518000000, 0.000000000000000], 

2527 [-0.864691937000000, 3.427521953000000, 0.000000000000000], 

2528 [-2.214231597000000, 3.403909532000000, 0.000000000000000], 

2529 [-2.909869859000000, 2.131803891000000, 0.000000000000000], 

2530 [-2.034924624000000, 1.029301194000000, 0.000000000000000], 

2531 [-4.115521524000000, 1.958733959000000, 0.000000000000000], 

2532 [-2.793840332000000, 4.310799346000000, 0.000000000000000], 

2533 [0.917908194000000, 2.334329905000000, 0.000000000000000], 

2534 [-2.469325804000000, 0.116551326000000, 0.000000000000000], 

2535 [-0.300037631000000, 4.348024043000000, 0.000000000000000], 

2536 [2.692464738545454, 2.334329905000000, 0.000000000000000], 

2537 [3.356708676545455, 1.297450757000000, 0.000000000000000], 

2538 [2.801128175545454, 0.047940387000000, 0.000000000000000], 

2539 [3.557156674545455, -1.093192048000000, 0.000000000000000], 

2540 [4.906696334545455, -1.069579627000000, 0.000000000000000], 

2541 [5.602334597545455, 0.202526014000000, 0.000000000000000], 

2542 [4.727389362545455, 1.305028711000000, 0.000000000000000], 

2543 [6.807986262545454, 0.375595946000000, 0.000000000000000], 

2544 [5.486305070545455, -1.976469441000000, 0.000000000000000], 

2545 [1.774556544545455, 0.000000000000000, 0.000000000000000], 

2546 [5.161790542545455, 2.217778579000000, 0.000000000000000], 

2547 [2.992502369545454, -2.013694138000000, 0.000000000000000]], 

2548 'positions 1.2': [[0.000000000, 0.000000000, 0.000000000], 

2549 [-0.664243938, 1.036879148, 0.000000000], 

2550 [-0.108663437, 2.286389518, 0.000000000], 

2551 [-0.864691937, 3.427521953, 0.000000000], 

2552 [-2.214231597, 3.403909532, 0.000000000], 

2553 [-2.909869859, 2.131803891, 0.000000000], 

2554 [-2.034924624, 1.029301194, 0.000000000], 

2555 [-4.115521524, 1.958733959, 0.000000000], 

2556 [-2.793840332, 4.310799346, 0.000000000], 

2557 [0.917908194, 2.334329905, 0.000000000], 

2558 [-2.469325804, 0.116551326, 0.000000000], 

2559 [-0.300037631, 4.348024043, 0.000000000], 

2560 [3.047376048, 2.334329905, 0.000000000], 

2561 [3.711619986, 1.297450757, 0.000000000], 

2562 [3.156039485, 0.047940387, 0.000000000], 

2563 [3.912067984, -1.093192048, 0.000000000], 

2564 [5.261607644, -1.069579627, 0.000000000], 

2565 [5.957245907, 0.202526014, 0.000000000], 

2566 [5.082300672, 1.305028711, 0.000000000], 

2567 [7.162897572, 0.375595946, 0.000000000], 

2568 [5.841216380, -1.976469441, 0.000000000], 

2569 [2.129467854, 0.000000000, 0.000000000], 

2570 [5.516701852, 2.217778579, 0.000000000], 

2571 [3.347413679, -2.013694138, 0.000000000]], 

2572 'positions 1.5': [[0.000000000, 0.000000000, 0.000000000], 

2573 [-0.664243938, 1.036879148, 0.000000000], 

2574 [-0.108663437, 2.286389518, 0.000000000], 

2575 [-0.864691937, 3.427521953, 0.000000000], 

2576 [-2.214231597, 3.403909532, 0.000000000], 

2577 [-2.909869859, 2.131803891, 0.000000000], 

2578 [-2.034924624, 1.029301194, 0.000000000], 

2579 [-4.115521524, 1.958733959, 0.000000000], 

2580 [-2.793840332, 4.310799346, 0.000000000], 

2581 [0.917908194, 2.334329905, 0.000000000], 

2582 [-2.469325804, 0.116551326, 0.000000000], 

2583 [-0.300037631, 4.348024043, 0.000000000], 

2584 [3.579743012, 2.334329905, 0.000000000], 

2585 [4.243986950, 1.297450757, 0.000000000], 

2586 [3.688406449, 0.047940387, 0.000000000], 

2587 [4.444434948, -1.093192048, 0.000000000], 

2588 [5.793974608, -1.069579627, 0.000000000], 

2589 [6.489612871, 0.202526014, 0.000000000], 

2590 [5.614667636, 1.305028711, 0.000000000], 

2591 [7.695264536, 0.375595946, 0.000000000], 

2592 [6.373583344, -1.976469441, 0.000000000], 

2593 [2.661834818, 0.000000000, 0.000000000], 

2594 [6.049068816, 2.217778579, 0.000000000], 

2595 [3.879780643, -2.013694138, 0.000000000]], 

2596 'positions 2.0': [[0.000000000, 0.000000000, 0.000000000], 

2597 [-0.664243938, 1.036879148, 0.000000000], 

2598 [-0.108663437, 2.286389518, 0.000000000], 

2599 [-0.864691937, 3.427521953, 0.000000000], 

2600 [-2.214231597, 3.403909532, 0.000000000], 

2601 [-2.909869859, 2.131803891, 0.000000000], 

2602 [-2.034924624, 1.029301194, 0.000000000], 

2603 [-4.115521524, 1.958733959, 0.000000000], 

2604 [-2.793840332, 4.310799346, 0.000000000], 

2605 [0.917908194, 2.334329905, 0.000000000], 

2606 [-2.469325804, 0.116551326, 0.000000000], 

2607 [-0.300037631, 4.348024043, 0.000000000], 

2608 [4.467021284, 2.334329905, 0.000000000], 

2609 [5.131265222, 1.297450757, 0.000000000], 

2610 [4.575684721, 0.047940387, 0.000000000], 

2611 [5.331713220, -1.093192048, 0.000000000], 

2612 [6.681252880, -1.069579627, 0.000000000], 

2613 [7.376891143, 0.202526014, 0.000000000], 

2614 [6.501945908, 1.305028711, 0.000000000], 

2615 [8.582542808, 0.375595946, 0.000000000], 

2616 [7.260861616, -1.976469441, 0.000000000], 

2617 [3.549113090, 0.000000000, 0.000000000], 

2618 [6.936347088, 2.217778579, 0.000000000], 

2619 [4.767058915, -2.013694138, 0.000000000]]}, 

2620 

2621 'Uracil_dimer_stack': { 

2622 'description': "Complex, S22, S26, stack, dispersion bonded, nucleic base", 

2623 'name': "Uracil_dimer_stack", 

2624 's26_number': "13", 

2625 'interaction energy CC': -0.4224, 

2626 'interaction energies s22x5': [-0.2931, -0.4280, -0.2715, -0.1049, -0.0299], 

2627 'offset': -0.0056, 

2628 'symbols': 'NCHCHCONHCOHNCHCHCONHCOH', 

2629 'magmoms': None, 

2630 'dimer atoms': [12, 12], 

2631 # Optimisation level: MP2/cc-pVTZ 

2632 'positions': [[2.0113587, -1.2132073, -0.0980673], 

2633 [2.0257076, -0.6971797, -1.3644029], 

2634 [2.2975208, -1.3910592, -2.1456459], 

2635 [1.7145226, 0.5919651, -1.6124892], 

2636 [1.7272873, 0.9908466, -2.6120050], 

2637 [1.3089605, 1.4575340, -0.5205890], 

2638 [0.9205926, 2.6110864, -0.6260457], 

2639 [1.3768885, 0.8397454, 0.7346356], 

2640 [1.0518040, 1.3862229, 1.5233710], 

2641 [1.6459909, -0.4852113, 1.0187267], 

2642 [1.5611090, -0.9718061, 2.1298059], 

2643 [2.1294635, -2.2015046, 0.0568134], 

2644 [-2.0113587, 1.2132073, -0.0980673], 

2645 [-2.0257076, 0.6971797, -1.3644029], 

2646 [-2.2975208, 1.3910592, -2.1456459], 

2647 [-1.7145226, -0.5919651, -1.6124892], 

2648 [-1.7272873, -0.9908466, -2.6120050], 

2649 [-1.3089605, -1.4575340, -0.5205890], 

2650 [-0.9205926, -2.6110864, -0.6260457], 

2651 [-1.3768885, -0.8397454, 0.7346356], 

2652 [-1.0518040, -1.3862229, 1.5233710], 

2653 [-1.6459909, 0.4852113, 1.0187267], 

2654 [-1.5611090, 0.9718061, 2.1298059], 

2655 [-2.1294635, 2.2015046, 0.0568134]], 

2656 'positions 0.9': [[-0.277905006, 1.293679543, 0.176141970], 

2657 [-0.313143400, 0.778657200, -1.090194030], 

2658 [-0.556628453, 1.482976305, -1.871437030], 

2659 [-0.054429325, -0.522034140, -1.338280030], 

2660 [-0.083339176, -0.920071815, -2.337796030], 

2661 [0.315741834, -1.403319766, -0.246380030], 

2662 [0.657066634, -2.571655559, -0.351837030], 

2663 [0.272892517, -0.783286382, 1.008844970], 

2664 [0.575575188, -1.342483138, 1.797579970], 

2665 [0.057676398, 0.551482081, 1.292935970], 

2666 [0.162197796, 1.034239706, 2.404014970], 

2667 [-0.355882042, 2.285950208, 0.331021970], 

2668 [3.306699593, -1.293679543, 0.176141970], 

2669 [3.341937987, -0.778657200, -1.090194030], 

2670 [3.585423040, -1.482976305, -1.871437030], 

2671 [3.083223911, 0.522034140, -1.338280030], 

2672 [3.112133763, 0.920071815, -2.337796030], 

2673 [2.713052753, 1.403319766, -0.246380030], 

2674 [2.371727953, 2.571655559, -0.351837030], 

2675 [2.755902070, 0.783286382, 1.008844970], 

2676 [2.453219399, 1.342483138, 1.797579970], 

2677 [2.971118189, -0.551482081, 1.292935970], 

2678 [2.866596791, -1.034239706, 2.404014970], 

2679 [3.384676629, -2.285950208, 0.331021970]], 

2680 'positions 1.0': [[-0.277905006000000, 1.293679543000000, 0.176141970000000], 

2681 [-0.313143400000000, 0.778657200000000, -1.090194030000000], 

2682 [-0.556628453000000, 1.482976305000000, -1.871437030000000], 

2683 [-0.054429325000000, -0.522034140000000, -1.338280030000000], 

2684 [-0.083339176000000, -0.920071815000000, -2.337796030000000], 

2685 [0.315741834000000, -1.403319766000000, -0.246380030000000], 

2686 [0.657066634000000, -2.571655559000000, -0.351837030000000], 

2687 [0.272892517000000, -0.783286382000000, 1.008844970000000], 

2688 [0.575575188000000, -1.342483138000000, 1.797579970000000], 

2689 [0.057676398000000, 0.551482081000000, 1.292935970000000], 

2690 [0.162197796000000, 1.034239706000000, 2.404014970000000], 

2691 [-0.355882042000000, 2.285950208000000, 0.331021970000000], 

2692 [3.643232324909091, -1.293679543000000, 0.176141970000000], 

2693 [3.678470718909091, -0.778657200000000, -1.090194030000000], 

2694 [3.921955771909091, -1.482976305000000, -1.871437030000000], 

2695 [3.419756642909091, 0.522034140000000, -1.338280030000000], 

2696 [3.448666494909091, 0.920071815000000, -2.337796030000000], 

2697 [3.049585484909091, 1.403319766000000, -0.246380030000000], 

2698 [2.708260684909091, 2.571655559000000, -0.351837030000000], 

2699 [3.092434801909091, 0.783286382000000, 1.008844970000000], 

2700 [2.789752130909091, 1.342483138000000, 1.797579970000000], 

2701 [3.307650920909091, -0.551482081000000, 1.292935970000000], 

2702 [3.203129522909091, -1.034239706000000, 2.404014970000000], 

2703 [3.721209360909091, -2.285950208000000, 0.331021970000000]], 

2704 'positions 1.2': [[-0.277905006, 1.293679543, 0.176141970], 

2705 [-0.313143400, 0.778657200, -1.090194030], 

2706 [-0.556628453, 1.482976305, -1.871437030], 

2707 [-0.054429325, -0.522034140, -1.338280030], 

2708 [-0.083339176, -0.920071815, -2.337796030], 

2709 [0.315741834, -1.403319766, -0.246380030], 

2710 [0.657066634, -2.571655559, -0.351837030], 

2711 [0.272892517, -0.783286382, 1.008844970], 

2712 [0.575575188, -1.342483138, 1.797579970], 

2713 [0.057676398, 0.551482081, 1.292935970], 

2714 [0.162197796, 1.034239706, 2.404014970], 

2715 [-0.355882042, 2.285950208, 0.331021970], 

2716 [4.316297789, -1.293679543, 0.176141970], 

2717 [4.351536183, -0.778657200, -1.090194030], 

2718 [4.595021236, -1.482976305, -1.871437030], 

2719 [4.092822107, 0.522034140, -1.338280030], 

2720 [4.121731959, 0.920071815, -2.337796030], 

2721 [3.722650949, 1.403319766, -0.246380030], 

2722 [3.381326149, 2.571655559, -0.351837030], 

2723 [3.765500266, 0.783286382, 1.008844970], 

2724 [3.462817595, 1.342483138, 1.797579970], 

2725 [3.980716385, -0.551482081, 1.292935970], 

2726 [3.876194987, -1.034239706, 2.404014970], 

2727 [4.394274825, -2.285950208, 0.331021970]], 

2728 'positions 1.5': [[-0.277905006, 1.293679543, 0.176141970], 

2729 [-0.313143400, 0.778657200, -1.090194030], 

2730 [-0.556628453, 1.482976305, -1.871437030], 

2731 [-0.054429325, -0.522034140, -1.338280030], 

2732 [-0.083339176, -0.920071815, -2.337796030], 

2733 [0.315741834, -1.403319766, -0.246380030], 

2734 [0.657066634, -2.571655559, -0.351837030], 

2735 [0.272892517, -0.783286382, 1.008844970], 

2736 [0.575575188, -1.342483138, 1.797579970], 

2737 [0.057676398, 0.551482081, 1.292935970], 

2738 [0.162197796, 1.034239706, 2.404014970], 

2739 [-0.355882042, 2.285950208, 0.331021970], 

2740 [5.325895984, -1.293679543, 0.176141970], 

2741 [5.361134378, -0.778657200, -1.090194030], 

2742 [5.604619431, -1.482976305, -1.871437030], 

2743 [5.102420302, 0.522034140, -1.338280030], 

2744 [5.131330154, 0.920071815, -2.337796030], 

2745 [4.732249144, 1.403319766, -0.246380030], 

2746 [4.390924344, 2.571655559, -0.351837030], 

2747 [4.775098461, 0.783286382, 1.008844970], 

2748 [4.472415790, 1.342483138, 1.797579970], 

2749 [4.990314580, -0.551482081, 1.292935970], 

2750 [4.885793182, -1.034239706, 2.404014970], 

2751 [5.403873020, -2.285950208, 0.331021970]], 

2752 'positions 2.0': [[-0.277905006, 1.293679543, 0.176141970], 

2753 [-0.313143400, 0.778657200, -1.090194030], 

2754 [-0.556628453, 1.482976305, -1.871437030], 

2755 [-0.054429325, -0.522034140, -1.338280030], 

2756 [-0.083339176, -0.920071815, -2.337796030], 

2757 [0.315741834, -1.403319766, -0.246380030], 

2758 [0.657066634, -2.571655559, -0.351837030], 

2759 [0.272892517, -0.783286382, 1.008844970], 

2760 [0.575575188, -1.342483138, 1.797579970], 

2761 [0.057676398, 0.551482081, 1.292935970], 

2762 [0.162197796, 1.034239706, 2.404014970], 

2763 [-0.355882042, 2.285950208, 0.331021970], 

2764 [7.008559644, -1.293679543, 0.176141970], 

2765 [7.043798038, -0.778657200, -1.090194030], 

2766 [7.287283091, -1.482976305, -1.871437030], 

2767 [6.785083962, 0.522034140, -1.338280030], 

2768 [6.813993814, 0.920071815, -2.337796030], 

2769 [6.414912804, 1.403319766, -0.246380030], 

2770 [6.073588004, 2.571655559, -0.351837030], 

2771 [6.457762121, 0.783286382, 1.008844970], 

2772 [6.155079450, 1.342483138, 1.797579970], 

2773 [6.672978240, -0.551482081, 1.292935970], 

2774 [6.568456842, -1.034239706, 2.404014970], 

2775 [7.086536680, -2.285950208, 0.331021970]]}, 

2776 

2777 'Water_dimer': { 

2778 'description': "Complex, S22, S26, 1 h-bond, OH-O", 

2779 'name': "Water_dimer", 

2780 's26_number': "02", 

2781 'interaction energy CC': -0.2177, 

2782 'interaction energies s22x5': [-0.1873, -0.2155, -0.1752, -0.0993, -0.0416], 

2783 'offset': 0.0022, 

2784 'symbols': 'OHHOHH', 

2785 'magmoms': None, 

2786 'dimer atoms': [3, 3], 

2787 # Optimisation level: CCSD(T)/cc-pVQZ 

2788 'positions': [[-1.551007, -0.114520, 0.000000], 

2789 [-1.934259, 0.762503, 0.000000], 

2790 [-0.599677, 0.040712, 0.000000], 

2791 [1.350625, 0.111469, 0.000000], 

2792 [1.680398, -0.373741, -0.758561], 

2793 [1.680398, -0.373741, 0.758561]], 

2794 'positions 0.9': [[-0.956332646, -0.120638358, 0.000000000], 

2795 [-1.307535174, 0.769703274, 0.000000000], 

2796 [0.000000000, 0.000000000, 0.000000000], 

2797 [1.756426600, 0.000000000, 0.000000000], 

2798 [2.068390928, -0.496847294, -0.758561000], 

2799 [2.068390928, -0.496847294, 0.758561000]], 

2800 'positions 1.0': [[-0.956332646000000, -0.120638358000000, 0.000000000000000], 

2801 [-1.307535174000000, 0.769703274000000, 0.000000000000000], 

2802 [0.000000000000000, 0.000000000000000, 0.000000000000000], 

2803 [1.951585111090909, 0.000000000000000, 0.000000000000000], 

2804 [2.263549439090909, -0.496847294000000, -0.758561000000000], 

2805 [2.263549439090909, -0.496847294000000, 0.758561000000000]], 

2806 'positions 1.2': [[-0.956332646, -0.120638358, 0.000000000], 

2807 [-1.307535174, 0.769703274, 0.000000000], 

2808 [0.000000000, 0.000000000, 0.000000000], 

2809 [2.341902133, 0.000000000, 0.000000000], 

2810 [2.653866461, -0.496847294, -0.758561000], 

2811 [2.653866461, -0.496847294, 0.758561000]], 

2812 'positions 1.5': [[-0.956332646, -0.120638358, 0.000000000], 

2813 [-1.307535174, 0.769703274, 0.000000000], 

2814 [0.000000000, 0.000000000, 0.000000000], 

2815 [2.927377666, 0.000000000, 0.000000000], 

2816 [3.239341994, -0.496847294, -0.758561000], 

2817 [3.239341994, -0.496847294, 0.758561000]], 

2818 'positions 2.0': [[-0.956332646, -0.120638358, 0.000000000], 

2819 [-1.307535174, 0.769703274, 0.000000000], 

2820 [0.000000000, 0.000000000, 0.000000000], 

2821 [3.903170222, 0.000000000, 0.000000000], 

2822 [4.215134550, -0.496847294, -0.758561000], 

2823 [4.215134550, -0.496847294, 0.758561000]]}, 

2824 

2825 # --- s26 ---# 

2826 'Methanol_dimer': { 

2827 'description': "1 h-bond, OH-O, S26", 

2828 'name': "Methanol_dimer", 

2829 's26_number': "23", 

2830 'interaction energy MP2': -0.1947, 

2831 'interaction energy CC': -0.2472, 

2832 'symbols': 'COHHHHCOHHHH', 

2833 'magmoms': None, 

2834 # Optimisation level: MP2/cc-pVTZ 

2835 'positions': [[-2.114335, -0.445120, 0.221169], 

2836 [-1.298032, 0.687432, -0.091609], 

2837 [-1.514720, -1.087407, 0.858397], 

2838 [-2.389026, -0.999598, -0.675819], 

2839 [-3.014036, -0.146131, 0.758353], 

2840 [-1.779011, 1.249219, -0.706289], 

2841 [2.245711, 0.159561, 0.329180], 

2842 [1.285289, -0.472004, -0.501635], 

2843 [3.156806, -0.431037, 0.275178], 

2844 [1.921474, 0.200114, 1.371809], 

2845 [2.472512, 1.174527, -0.005695], 

2846 [0.459691, 0.030236, -0.432082]]}, 

2847 'Methanol-formaldehyde_complex': { 

2848 'description': "1 h-bond, OH-O, S26", 

2849 's26_number': "24", 

2850 'name': "Methanol-formaldehyde_complex", 

2851 'interaction energy MP2': -0.1375, 

2852 'interaction energy CC': -0.2303, 

2853 'symbols': 'COHHHHCOHH', 

2854 'magmoms': None, 

2855 # Optimisation level: MP2/cc-pVTZ 

2856 'positions': [[1.4073776162, 1.0401758064, 2.0396751091], 

2857 [0.9349167370, 0.2900025037, 0.9338944612], 

2858 [2.1022348002, 0.4092302046, 2.5857336738], 

2859 [0.6031517696, 1.3305232490, 2.7201012084], 

2860 [1.9382206717, 1.9424443037, 1.7274684180], 

2861 [0.2386426835, 0.8096239461, 0.5150020113], 

2862 [-2.0809868810, -0.1309834084, 0.2601720974], 

2863 [-1.6206107677, 0.9480216819, -0.1003790153], 

2864 [-3.1316901290, -0.3840062180, 0.0820343467], 

2865 [-1.4275985002, -0.8637260692, 0.7543476894]]}, 

2866 'Methyl_amide_dimer_alpha': { 

2867 'description': "1 h-bond, NH-O, S26", 

2868 's26_number': "25", 

2869 'name': "Methyl_amide_dimer_alpha", 

2870 'interaction energy MP2': -0.2068, 

2871 'interaction energy CC': -0.2901, 

2872 'symbols': 'CCOHHHNHHCCOHHHNHH', 

2873 'magmoms': None, 

2874 # Optimisation level: DFT TPSS/TZVP (hydrogen positions optimized) 

2875 'positions': [[5.575000, 7.306000, -12.014000], 

2876 [4.318000, 8.065000, -12.345000], 

2877 [4.212000, 9.236000, -11.986000], 

2878 [6.072000, 7.809000, -11.186000], 

2879 [6.246000, 7.323000, -12.882000], 

2880 [5.392000, 6.256000, -11.755000], 

2881 [3.378000, 7.446000, -13.058000], 

2882 [3.468000, 6.488000, -13.367000], 

2883 [2.561000, 7.968000, -13.350000], 

2884 [0.768000, 8.395000, -9.9890000], 

2885 [1.666000, 9.133000, -8.9870000], 

2886 [1.355000, 9.267000, -7.8060000], 

2887 [-0.014000, 9.085000, -10.326000], 

2888 [0.289000, 7.561000, -9.4730000], 

2889 [1.315000, 8.032000, -10.865000], 

2890 [2.798000, 9.666000, -9.4430000], 

2891 [3.139000, 9.599000, -10.401000], 

2892 [3.350000, 10.195000, -8.779000]]}, 

2893 'Methyl_amide_dimer_beta': { 

2894 'description': "1 h-bond, NH-O, S26", 

2895 'name': "Methyl_amide_dimer_beta", 

2896 's26_number': "26", 

2897 'interaction energy MP2': -0.2342, 

2898 'interaction energy CC': -0.3317, 

2899 'symbols': 'CCOHHHNHHCCOHHHNHH', 

2900 'magmoms': None, 

2901 # Optimisation level: DFT TPSS/TZVP (hydrogen positions optimized) 

2902 'positions': [[0.300000, -7.945000, -4.8440000], 

2903 [-1.133000, -7.581000, -4.4840000], 

2904 [-1.612000, -7.787000, -3.3770000], 

2905 [0.650000, -7.434000, -5.7440000], 

2906 [0.351000, -9.028000, -5.0100000], 

2907 [0.952000, -7.712000, -3.9990000], 

2908 [-1.811000, -7.075000, -5.4730000], 

2909 [-2.781000, -6.832000, -5.3080000], 

2910 [-1.403000, -6.863000, -6.3820000], 

2911 [-0.931000, -6.425000, -10.105000], 

2912 [0.041000, -6.447000, -8.9820000], 

2913 [-0.356000, -6.488000, -7.8210000], 

2914 [-0.492000, -6.635000, -11.086000], 

2915 [-1.398000, -5.434000, -10.143000], 

2916 [-1.724000, -7.150000, -9.9060000], 

2917 [1.318000, -6.364000, -9.3020000], 

2918 [1.636000, -6.336000, -10.260000], 

2919 [2.015000, -6.339000, -8.5670000]]}, 

2920} 

2921 

2922 

2923def create_s22_system(name, dist=None, **kwargs): 

2924 """Create S22/S26/s22x5 system. 

2925 """ 

2926 s22_, s22x5_, s22_name, dist = identify_s22_sys(name, dist) 

2927 if s22_ is True: 

2928 d = data[s22_name] 

2929 return Atoms(d['symbols'], d['positions'], **kwargs) 

2930 elif s22x5_ is True: 

2931 d = data[s22_name] 

2932 pos = f'positions {dist}' 

2933 return Atoms(d['symbols'], d[pos], **kwargs) 

2934 else: 

2935 raise NotImplementedError('s22/s26/s22x5 creation failed') 

2936 

2937 

2938def identify_s22_sys(name, dist=None): 

2939 s22_ = False 

2940 s22x5_ = False 

2941 if (name in s22 or name in s26) and dist is None: 

2942 s22_name = name 

2943 s22_ = True 

2944 elif name in s22x5 and dist is None: 

2945 s22_name, dist = get_s22x5_id(name) 

2946 s22x5_ = True 

2947 elif name in s22: 

2948 dist_ = str(dist) 

2949 if dist_ not in {'0.9', '1.0', '1.2', '1.5', '2.0'}: 

2950 raise KeyError(f'Bad s22x5 distance specified: {dist_}') 

2951 s22_name = name 

2952 dist = dist_ 

2953 s22x5_ = True 

2954 if s22_ or s22x5_: 

2955 return s22_, s22x5_, s22_name, dist 

2956 else: 

2957 raise KeyError(f's22 combination {name} {str(dist)} not in database') 

2958 

2959 

2960def get_s22x5_id(name): 

2961 """Get main name and relative separation distance of an S22x5 system. 

2962 """ 

2963 s22_name = name[:-4] 

2964 dist = name[-3:] 

2965 return s22_name, dist 

2966 

2967 

2968def get_s22_number(name, dist=None): 

2969 """Returns the S22/S26 database number of a system as a string. 

2970 """ 

2971 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist) 

2972 return data[s22_name]['s26_number'] 

2973 

2974 

2975def get_interaction_energy_cc(name, dist=None): 

2976 """Returns the S22/S26 CCSD(T)/CBS CP interaction energy in eV. 

2977 """ 

2978 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist) 

2979 return data[s22_name]['interaction energy CC'] 

2980 

2981 

2982def get_interaction_energy_s22(name, dist=None): 

2983 """Returns the S22/S26 CCSD(T)/CBS CP interaction energy in eV. 

2984 """ 

2985 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist) 

2986 return get_interaction_energy_cc(s22_name) 

2987 

2988 

2989def get_interaction_energy_s22x5(name, dist=None, correct_offset=True): 

2990 """Returns the S22x5 CCSD(T)/CBS CP interaction energy in eV. 

2991 """ 

2992 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist) 

2993 if dist_ == '0.9': 

2994 i = 0 

2995 elif dist_ == '1.0': 

2996 i = 1 

2997 elif dist_ == '1.2': 

2998 i = 2 

2999 elif dist_ == '1.5': 

3000 i = 3 

3001 elif dist_ == '2.0': 

3002 i = 4 

3003 else: 

3004 raise KeyError('error, mate!') 

3005 e = data[s22_name]['interaction energies s22x5'][i] 

3006 if correct_offset is True: 

3007 e *= data[s22_name]['interaction energy CC'] / \ 

3008 data[s22_name]['interaction energies s22x5'][1] 

3009 return e 

3010 

3011 

3012def get_name(name, dist=None): 

3013 """Returns the database name of an s22 system 

3014 """ 

3015 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist) 

3016 if s22x5_ is True: 

3017 raise KeyError('System may not be in s22x5') 

3018 return data[name]['name'] 

3019 

3020 

3021def get_number_of_dimer_atoms(name, dist=None): 

3022 """Returns the number of atoms in each s22 dimer as a list; [x,y]. 

3023 """ 

3024 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist) 

3025 return data[s22_name]['dimer atoms'] 

3026 

3027 

3028def get_s22x5_distance(name, dist=None): 

3029 """Returns the relative intermolecular distance in angstroms. 

3030 Values are in Angstrom and are relative to the original s22 distance. 

3031 """ 

3032 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist) 

3033 if s22_ is True: 

3034 raise KeyError('System must be in s22x5') 

3035 x00 = data[s22_name]['positions 1.0'][0][0] 

3036 x01 = data[s22_name]['positions 1.0'][-1][0] 

3037 x10 = data[s22_name][f'positions {dist_}'][0][0] 

3038 return data[s22_name][f'positions {dist_}'][-1][0] - x10 - (x01 - x00)