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Problem in computing thermochemistry of small molecules (e.g. CO & CO2)

Denis Zavelev
denis.zavelev@gmail.com


I'm trying to compute thermochemistry of some small molecules (namely CO, CO2 and O2) in order to estimate thermochemistry of the reaction studied.
It doesn't matter what to give in input file: non-optimized geometry, optimized geometry without $HESS or with it - I am getting the following:
=========
*** ERROR *** ATTEMPT TO READ A DAF RECORD THAT WAS NEVER WRITTEN.
RECORD NUMBER   49 OF LENGTH         0 DOES NOT EXIST.
CHECK -PROG.DOC- FOR A LIST OF DIRECT ACCESS FILE CONTENTS
=========


Here's input file (for one of the attempts):
=========
$CONTRL RUNTYP=OPTIMIZE ECP=SBKJC COORD=CART DFTTYP=B3LYP NOSYM=1
MAXIT=300 SCFTYP=RHF MULT=1 $END
$SYSTEM TIMLIM=30000 MWORDS=40 $END
$BASIS GBASIS=SBKJC $END
$SCF DAMP=.t. SHIFT=.t. NCONV=6 $END
$STATPT NSTEP=500 HSSEND=.t. OPTTOL=0.00001 $END
$ELFLDG IEFLD=2 $END
$ELDENS IEDEN=1 $END
$FORCE TEMP=453 PRTSCN=.t. DECOMP=.t. $END
$DATA
CO
C1
CARBON      6.0     -1.225552804        -2.699077973         0.189065492
OXYGEN      8.0      0.201717658        -2.610859894         0.193139549
$END
=========

What am I doing wrong?


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