anchor.diff:                                                      350.0,  425.0,  &
                                                       825.0,  875.0   /)
   
  -  REAL(8), DIMENSION(6)  :: ROOR_typ_freq     = (/  350.0,  500.0,  &
  -                                                    795.0,  815.0,  &
  -                                                   1185.0, 1215.0   /)
  +  REAL(8), DIMENSION(4)  :: ROOR_typ_freq     = (/  350.0,  500.0,  &
  +                                                    795.0,  815.0   /)
   
     REAL(8), DIMENSION(4)  :: peroxy_typ_freq   = (/  470.0,  515.0,  &
                                                      1100.0, 1170.0   /)
  
positive.code: ! cyclic species C-H stretch
    Rings     = data(28)
  
  Bond_degeneracy =  8*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 + 5*RsCH2r + & 
                     3*RdCHr + 4*RsCHrsR + 2*CdCrsR + 2*OdCrsR + 3*RsCrsR2 + & 
                     2*Alcohol + 1*Ether + 4*ROOH + 3*ROOR + 2*Peroxy + &
                     2*Rings
  
  WRITE(*,*) 'degeneracy = ', Bond_degeneracy
  
negative.code:   CALL  Bond_avg_2x1(Alcohol,  Alcohol_typ_freq, Alcohol_pred_freq)
    CALL  Bond_avg_1x1(Ether,  Ether_typ_freq, Ether_pred_freq)
    CALL  Bond_avg_4x1(ROOH,  ROOH_typ_freq, ROOH_pred_freq)
    CALL  Bond_avg_2x1(ROOR,  ROOR_typ_freq, ROOR_pred_freq)
    CALL  Bond_avg_2x1(peroxy,  peroxy_typ_freq, peroxy_pred_freq)
    CALL  Bond_avg_2x1(Rings,  Rings_typ_freq, Rings_pred_freq)
  
  