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('H', 5, [1])
atome6 = classes.Atome('H', 6, [1])
atome7 = classes.Atome('H', 7, [3])
atome8 = classes.Atome('H', 8, [4])
atome9 = classes.Atome('C', 9, [4, 11, 12, 13])
atome10 = classes.Atome('H', 10, [2])
atome11 = classes.Atome('H', 11, [9])
atome12 = classes.Atome('H', 12, [9])
atome13 = classes.Atome('H', 13, [9])

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12, atome13], [-0.52552, -0.37281, 0.46941, 0.54426, 0, 0, 0, 0, -0.14343, 0, 0, 0.15444, -0.15444])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12, atome13], [0.54610, -0.40383, -0.43564, 0.56679, 0, 0, 0, 0, 0.02434, 0, 0, 0.11633, -0.11633])

HO = classes.Orbitale_moleculaire(-9.030647, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(0.42096, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('CH2=CH-CH=CH-CH3', HO, BV)