J. C. Corchado, D. G. Truhlar, and J. Espinosa-Garcia                      
  J. Chem. Phys., Vol. 112, p. 9375, 2000                                    
                                                                             
                                                                             
                                                                             


   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       H                                   H 
  Atom  2 is       C                                   C 
  Atom  3 is       H                                   H 
  Atom  4 is       H                                   H 
  Atom  5 is       H                                   H 
  Atom  6 is       Cl                                  Cl


  Atom  1  H  is a member of Reactant #1
  Atom  2  C  is a member of Reactant #1
  Atom  3  H  is a member of Reactant #1
  Atom  4  H  is a member of Reactant #1
  Atom  5  H  is a member of Reactant #1
  Atom  6  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
  H C H H H 

  Reactant #2
  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         1.67737753908413

  Derivative          -.00252885066     -.01207648652     -.01601561264
  Derivative           .24707312471      .41846461278      .15993891269
  Derivative          -.16178146754     -.26903262029    -1.49979249743
  Derivative         -1.47984357724     -.27832637841      .35214544130
  Derivative           .49857443306    -1.42024398321      .35379488841
  Derivative           .89850633767     1.56121485566      .64992886767