Calculate optimize Opt_energy_convergence 5.0000e-007 Opt_gradient_convergence 1.0000e-004 A Opt_displacement_convergence 1.0000e-004 A Opt_iterations 100 Opt_max_displacement 0.3000 A Spin_polarization restricted Charge 0 Basis dnp Functional bp Integration_grid fine Aux_density octupole Occupation fermi Cutoff_Global 4.0000 angstrom Scf_density_convergence 1.0000e-008 Scf_charge_mixing 0.2000 Scf_iterations 100 Scf_diis 6 pulay Kpoints on 5 5 5 Print vib_hess Symmetry on Mulliken_analysis charge Hirshfeld_analysis charge Frequency_analysis on