import classes

atome1 = classes.Atome('C', 1, [2, 2, 7, 8])
atome2 = classes.Atome('C', 2, [1, 1, 3, 5])
atome3 = classes.Atome('C', 3, [2, 4, 4, 4])
atome4 = classes.Atome('N', 4, [3, 3, 3])
atome5 = classes.Atome('C', 5, [2, 6, 6, 6])
atome6 = classes.Atome('N', 6, [5, 5, 5])
atome7 = classes.Atome('C', 7, [1, 9, 9, 9])
atome8 = classes.Atome('C', 8, [1, 10, 10, 10])
atome9 = classes.Atome('N', 9, [7, 7, 7])
atome10 = classes.Atome('N', 10, [8, 8, 8])

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10], [0.53283, 0.53281, -0.14497, -0.29503, -0.14497, -0.29503, -0.14494, -0.14494, -0.29502, -0.29502])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10], [-0.57553, 0.57556, 0.11608, -0.26627, 0.11608, -0.26627, -0.11606, -0.11606, 0.26627, 0.26627])

HO = classes.Orbitale_moleculaire(-11.523212, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(-2.524402, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('(CN)2C=C(CN)2', HO, BV)