anchor.diff:    bu(5)  = 4000.    ! Upper bound is 4000 cm^-1
   
   !  Define the initial guess for the solution
  -  x(1) = 500.0 !Harm. osc. frequency
  -  x(2) = 800.0 !Harm. osc. frequency
  -  x(3) = 1200.0 !Harm. osc. frequency
  -  x(4) = 2000.0 !Harm. osc. frequency
  -  x(5) = 3000.0 !Harm. osc. frequency
  +  x(1) = 400.0 !Harm. osc. frequency
  +  x(2) = 600.0 !Harm. osc. frequency
  +  x(3) = 1000.0 !Harm. osc. frequency
  +  x(4) = 1500.0 !Harm. osc. frequency
  +  x(5) = 2000.0 !Harm. osc. frequency
   
   !  Tell how much storage we gave the solver.
     iwork(1) = lwork
  
positive.code: !------------------------------------------------------------------------------
  
  !------------------------------------------------------------------------------
  SUBROUTINE Bond_avg_9x3_2_1 (Number_of_bonds, & 
                                typical_frequencies, predicted_frequencies)
  
    IMPLICIT NONE
    INTEGER, INTENT(IN) :: Number_of_bonds
    REAL(8), DIMENSION(:), INTENT(IN) :: typical_frequencies
    REAL(8),DIMENSION(9*Number_of_bonds), INTENT(OUT) :: predicted_frequencies
    INTEGER                                      :: i,j, k
  
    IF (Number_of_bonds == 0 ) THEN
       predicted_frequencies = (/ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 /) 
    
    ELSEIF (Number_of_bonds == 1) THEN
       call linspace(typical_frequencies(1),typical_frequencies(2), &
  
negative.code:                                                     795.0,  815.0,  &
                                                     1185.0, 1215.0   /)
  
    REAL(8), DIMENSION(4)  :: peroxy_typ_freq   = (/  470.0,  515.0,  &
                                                     1100.0, 1170.0   /)
  
    REAL(8), DIMENSION(4) :: Rings_typ_freq    = (/ 2750.0, 3150.0,   &
                                                     900.0, 1100.0    /)
  
  
  