*****Potential Energy Surface *****

    BrHCl LEPS potential energy surface

    Parameters:
    Bond                                     Cl-H        H-Br      Br-Cl
    Dissociation energies (kcal/mol):        90.24000  106.40000   52.09000
    Equilibrium bond lengths (Angstroms):     1.41400    1.27500    2.13600
    Morse beta parameters (Angstroms**-1):    1.85100    1.86700    1.92300
    Sato parameters:                          0.15400    0.15400    0.15400

 *****


  D. J. Douglas, J. C. Polanyi, and J. J. Sloan                              
  Chem. Phys. 13, 15 (1976). [Morse Parameters]                              
  P. J. Kuntz, E. M. Nemth, J. C. Polanyi,                                   
  S. D. Rosner, and C. E. Young                                              
  J. Chem. Phys. 44, 1168 (1966) [Functional Form]                           


   MAX. AND ACTUAL NO. OF EXCITED SURFACES:   0       0
   MAX. AND ACTUAL ORDER OF DERIVATIVES:      1       1

  The potential routine in POTLIB assumes a
  default labeling of the atoms.  The user has
  made the following selection of atomic labels:

               DEFAULT                         USER-SELECTED

  Atom  1 is       Br                                  Br
  Atom  2 is       H                                   H 
  Atom  3 is       Cl                                  Cl


  Atom  1  Br is a member of Reactant #1
  Atom  2  H  is a member of Reactant #2
  Atom  3  Cl is a member of Reactant #2

  The Potential Energy is Zero for the following
  geometric arrangement:  The reactants are at
  their equilibrium geometries, widely separated.


  Reactant #1
  Br

  Reactant #2
  H Cl

  The default units are:
     BOHR FOR DISTANCE
     HARTREE FOR ENERGY


  The user has chosen units :
     BOHR                 FOR DISTANCE
     HARTREE              FOR ENERGY


  To reset the zero-of-energy, assign a
  non-zero value to the variable ANUZERO.
  The value of ANUZERO will be SUBTRACTED from
  the energy calculated by this routine.

  GS Energy         0.98937446697523

  Derivative          0.80268824947    -0.88578053641     0.00000000000
  Derivative          0.92923811884     0.47587277938     0.00000000000
  Derivative         -1.73192636831     0.40990775703     0.00000000000