# Early termination of IRC calculations

Dear compuational colleagues,
I have been performing a number of IRC calculations using Mopac 6 on
an VAXstation 3520 and I have had a problem with the early termination of
the IRC calculation, which was due to MOPAC running out of time. However I have
provided enough time for the calculation to run to completeion and placed
it on a parasitic queue that has an infinite time allowance. (See below)
Also in DIMSIZES.DAT I have given the following
MAXTIM=1000000, MAXDMP=21000
Also I have failed to RESTART any of these IRC calculations.
If anyone has a solution please advise me ASAP.
Thanks in advance
Jeff Gosper
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** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 **
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AM1 CALCULATION RESULTS
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* MOPAC: VERSION 6.00 CALC'D. 27-NOV-95
* LARGE - EXPANDED OUTPUT TO BE PRINTED
* X-PRIOR - GEOMETRY CHANGES TAKE PRIORITY IN DRC
* RESTART - CALCULATION RESTARTED
* IRC=N - INTRINSIC REACTION COORDINATE 1 DEFINED
* T= - A TIME OF 0.100E+07 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 25000.0 SECONDS
* AM1 - THE AM1 HAMILTONIAN TO BE USED
* PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES
* ISOTOPE - FORCE MATRIX WRITTEN TO DISK (CHAN. 9 )
***********************************************************************043BY043
AM1 PRECISE ISOTOPE T=1000000 IRC=1 LARGE X-PRIO RESTART
TS optimized
FINAL HEAT OF FORMATION = -57.83639 KCAL
......Z-matrix cut from here
......output for numerous cycles appears then
RUNNING OUT OF TIME, RESTART FILE WRITTEN
GEOMETRY AND VELOCITY ARE IN RESTART FILE IN ASCII
TOTAL CPU TIME: 75008.92 SECONDS
== MOPAC DONE ==