import classes

atome1 = classes.Atome('C', 1, [2, 2, 5, 6])
atome2 = classes.Atome('C', 2, [1, 1, 3, 10])
atome3 = classes.Atome('C', 3, [2, 4, 4, 7])
atome4 = classes.Atome('C', 4, [3, 3, 8, 9])
atome5 = classes.Atome('O', 5, [1, 11])
atome6 = classes.Atome('H', 6, [1])
atome7 = classes.Atome('H', 7, [3])
atome8 = classes.Atome('H', 8, [4])
atome9 = classes.Atome('O', 9, [4, 15])
atome10 = classes.Atome('H', 10, [2])
atome11 = classes.Atome('C', 11, [5, 12, 13, 14])
atome12 = classes.Atome('H', 12, [11])
atome13 = classes.Atome('H', 13, [11])
atome14 = classes.Atome('H', 14, [11])
atome15 = classes.Atome('C', 15, [9, 16, 17, 18])
atome16 = classes.Atome('H', 16, [15])
atome17 = classes.Atome('H', 17, [15])
atome18 = classes.Atome('H', 18, [15])

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12, atome13, atome14, atome15, atome16, atome17, atome18], [0.45563, 0.42334, -0.42334, -0.45563, -0.32040, 0, 0, 0, 0.32040, 0, 0.02829, 0, 0.06974, -0.06974, -0.02829, 0, -0.06974, 0.06974])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12, atome13, atome14, atome15, atome16, atome17, atome18], [0.55909, -0.39538, -0.39538, 0.55909, -0.16308, 0, 0, 0, -0.16308, 0, -0.03477, 0, 0.04050, -0.04050, -0.03477, 0, 0.0405, -0.0405])

HO = classes.Orbitale_moleculaire(-8.200700, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(0.572528, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('CH3O-CH=CH-CH=CH-OCH3', HO, BV)