DERNVO

Print some of the working in subroutine DERNVO. DERNVO works out contributions to the gradients of the Cartesian  coordinates arising from the open-shell RHF wavefunction.  Quantities printed are:

*  CARTESIAN DERIVATIVES DUE TO FROZEN CORE: This is RO-UHF equivalent to the material printed by DCART.
*  RESIDUAL ERROR: If the Cartesian derivatives are calculated correctly, then the sum of the gradients in "x", "y", and "z" will be zero  The difference from zero is a measure of the error in the Cartesian derivatives due to the frozen core.

*  CARTESIAN DERIVATIVES DUE TO RELAXING CORE: This is the contribution to the Cartesian derivatives arising from the C.I. terms only.
*  RESIDUAL ERROR: If the Cartesian derivatives due to the relaxing core are calculated correctly, then the sum of the gradients in "x", "y", and "z" will be zero  The difference from zero is a measure of the error in the Cartesian derivatives due to the relaxing core.

*  CARTESIAN DERIVATIVES FROM ANALYTICAL C.I. CALCULATION The sum of the frozen plus relaxing contributions (the total derivative due to the wave-function)
*  RESIDUAL ERROR: The errors in the calculation of the sum of the frozen plus relaxing contributions to the total derivative due to the wave-function.  Ideally, these should be zero.