I am trying to run a frequency calculation on a large system (58 atoms,
although half are hydrogen atoms). As you can imagine, this calculation
has used up a great deal of CPU time, and I would hate to see those cycles
go to waste.

The error occurs near the very end. ADF reports "All displacements
handled. Matrix of Force constants completed. Go to analysis..." The
geometry is listed, the atomic masses are listed, the Force Constants
Matrices are displayed (although Matrix #82 shows -nan for all of the
values), the dipole and derivatives are displayed, and normal modes in
symmetry displacements are shown.

At this point, the calculation reports:

 Largest computed component in inactive z Dipole derivative= 0.1271E-16
 (symmetry index= 1)
 Deviation may result from numerical integration and/or the non-linearity
 in the transformations between Cartesian and Z-matrix coordinates.

 SORXR failed to sort correctly

 Element 1 (sorted) is larger than its successor

Followed by a table listing i, InputValues (always nan), ComputedIndex
(always one greater than i), and SortedValues (again, always nan).

What is causing this error?

Possibly related, I have a TAPE21 file from three geometry updates before
this error, and I have tried to port it to another system using
dmpkf/udmpkf. I have verified that this utility works, but when I try to
port the TAPE21 file from my large frequency calculation, it reports:

lib-4190 : UNRECOVERABLE library error
  A numeric input field contains an invalid character.

Encountered during a sequential formatted READ from unit 100
Fortran unit 100 is connected to a sequential formatted text file
  (standard input).
 Current format: (3E26.18)
                ^
IOT Trap

Any suggestions for either one of these errors?
Thanks in advance,

Michael Drummond
Department of Chemistry
The Ohio State University
mdrummon_at_chemistry.ohio-state.edu
Received on 2002-03-21 22:59:34