anchor.diff:    REAL(8), ALLOCATABLE, DIMENSION(:) :: RsCrsR2_pred_freq, Alcohol_pred_freq
     REAL(8), ALLOCATABLE, DIMENSION(:) :: Ether_pred_freq, ROOH_pred_freq
     REAL(8), ALLOCATABLE, DIMENSION(:) :: ROOR_pred_freq, peroxy_pred_freq
  +  REAL(8), ALLOCATABLE, DIMENSION(:) :: Rings_pred_freq  
   
   
   ! The total number of bonds specified by the connectivity table
  
positive.code:   ROOR      = data(26)
    Peroxy    = data(27)
  
  Bond_degeneracy =  9*RsCH3 + 5*RdCH2 + 3*CtCH + 7*RSCH2sR + 5*CdCHsR + &
                     5*Aldehyde + 3*Cumulene + 3*Ketene + 2*CtCsR + & 
                     6*RsCHsR2 + 4*CdCsR2 + 4*Ketone + 5*RsCsR3 + 6*RsCH2r + & 
                     3*RdCHr + 4*RsCHrsR + 2*CdCrsR + 2*OdCrsR + 3*RsCrsR2 + & 
                     4*Alcohol + 1*Ether + 5*ROOH + 3*ROOR + 3*Peroxy
  
  WRITE(*,*) 'degeneracy = ', Bond_degeneracy
    
  
negative.code:   REAL(8), DIMENSION(6)  :: peroxy_typ_freq   = (/  470.0,  515.0,  &
                                                      800.0,  875.0,  &
                                                     1100.0, 1170.0   /)
  
    REAL(8), DIMENSION(4) :: Rings_typ_freq    = (/ 2750.0, 2950.0,   &
                                                     900.0, 1100.0    /)
  
  
  
  !------------------------------------------------------------------------------
  