Title pyr2 : Basin-hopping

UNITS BOHR

Parameters
      Sites     26 polarizable     26
      S-functions 100000
      Alphas 100000
      Parameter-sets 100000
      Pairs 100000
End

Types
      H1         Z     1
      H2         Z     1
      H3         Z     1
      H4         Z     1
      H5         Z     1
      N          Z     7
      C1         Z     6
      C2         Z     6
      C3         Z     6
      C4         Z     6
      C5         Z     6
End

Molecule  pyridine1 at  0.0 0.0 0.0 rotated by 0.0 about 0.0 0.0 1.0
  #include ./Model1/pyr.mom
End
Edit pyridine1
  #include ./Model1/pyr.axes
End
Polarizabilities for pyridine1
   ! Assumed that the pols are in the local-axes
   ! So they are read after axes are defined
   Read rank 1
     #include ./Model1/pyr.pol
   End
   Limit rank 1 for +++
      H1  H2  H3  H4  H5  N   C1  C2  C3  C4   +++
      C5 
End

Molecule  pyridine2 at  0.0 0.0 10.0 rotated by 0.0 about 0.0 0.0 1.0
  #include ./Model1/pyr.mom
End
Edit pyridine2
  #include ./Model1/pyr.axes
End
Polarizabilities for pyridine2
   ! Assumed that the pols are in the local-axes
   ! So they are read after axes are defined
   Read rank 1
     #include ./Model1/pyr.pol
   End
   Limit rank 1 for +++
      H1  H2  H3  H4  H5  N   C1  C2  C3  C4   +++
      C5 
End

Units Bohr Hartree

Pairs
   #include ./Model1/pyr2.pot
End

Units Bohr kJ/mol

Switch Induce On Iterate On
Options
  Induction Iterations 60  Convergence 1e-12
End

Options
  bfgs
  Iterations 1000
  convergence 1d-5
  show none
  plot none
end

Time

Basin-hopping
  ! restart save.cfg
  ! Verbose
  Allocate
    minima 100
  end
  Temperature 500
  Seed 777  ( optional )
  Steps
    number 500
    !  A serious calculation would need many more steps than this
    maxdisp 0.25
    maxrot 30 ( degrees )
    blocks rotations 50 translations 50 both 100
  end
  Difference energy 1e-5 MI 0.5
  Container radius 7.0
  Quenching
    reject -100
  end
  Files
    xyz    pyr2_model1_n2_run1.xyz
    minima pyr2_model1_n2_run1.geom
  end
end

Time

Finish