import classes

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

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9], [-0.15777, -0.31428, 0.55071, -0.15200, -0.31160, 0.55885, -0.17071, -0.33376, 0])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9], [-0.13512, 0.26793, -0.54577, -0.14491, 0.27334, 0.62256, 0.16363, -0.31941, 0])

HO = classes.Orbitale_moleculaire(-11.339807, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(-1.814728, tableau_coeffs_BV, 'BV')

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