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Slawomir Janicki
slawomir.janicki@comcast.net

$SCF SODIIS=.T.  $END

Relevant lines from the log file:

ILLEGAL NAMELIST DATA FIELD
**** ERROR READING INPUT GROUP $SCF      *****
THE PROBLEM IS WITH THIS CARD, BEFORE OR NEAR THE $ POINTER
 $SCF SODIIS=.T. $END                                                          
                 $

LEGAL KEYWORDS FOR THIS GROUP ARE:
 NCONV     NPUNCH    NCO       NSETO     DMPCUT    NPAIR  
 NO        CICOEF    F         ALPHA     BETA      DIIS    
 ETHRSH    MAXDII    EXTRAP    DAMP      SHIFT     RSTRCT  
 COUPLE    UHFNOS    MVOQ      DEM       DEMCUT    DIRSCF  
 FDIFF     VTSCAL    VTCONV    MAXVT     SCALF     SOSCF  
 SOGTOL    JKMAT     XFDIFF    XFDNR     FSHIFT    FDCTRL  
 DIIMOD    SOGTHR    DIITHR    ENGTHR    SODIIS    DIIERR  
 DIITOL    FSTDII    DIONCE    DENTOL  
ERROR IN $SCF INPUT - STOP

It looks like SODIIS is a legitimate keyword but it is not recognized by Firefly.
I know that it is experimental etc., but I just couldn't resist using it :).
The input file is attached.

Slawomir

This message contains the 33 kb attachment [ PhNO2-RHF-def2-QZVP.inp ] Input file