Dear MS users,

         I am confused by Dmol3 calcuations with peptide.   After the geometry optimization, I got the stranger model as follows:

Here are the input files:

# Task parameters

Calculate                     optimize

Opt_energy_convergence        1.0000e-004

Opt_gradient_convergence      2.0000e-002 A

Opt_displacement_convergence  5.0000e-002 A

Opt_iterations                100

Opt_max_displacement          0.3000 A

Initial_hessian               improved

Symmetry                      on

Max_memory                    4000

File_usage                    memory

# Electronic parameters

Spin_polarization             unrestricted

Charge                        0

Basis                         dn

Pseudopotential               dspp

Functional                    pbe

Aux_density                   octupole

Dftd                          TS

Integration_grid              coarse

Occupation                    thermal 0.9000

Cutoff_Global                 3.0000 angstrom

Scf_density_convergence       1.0000e-004

Scf_charge_mixing             2.0000e-001

Scf_spin_mixing               5.0000e-001

Scf_iterations                500

Scf_diis                      8 pulay

# Print options

Print                         eigval_last_it

# Calculated properties

I wonder to know what is wrong with the calcuation