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"Error, orbital 504 is missing from reordering instructions"

pejer
fajriah@gmail.com


Dear Firefly user,

When I ran Hessian calculation, I got this error message:

INITIATING DIIS PROCEDURE
ERROR, ORBITAL 504 IS MISSING FROM REORDERING INSTRUCTIONS

SOMETIMES THE ABOVE ERROR IS CASED BY AN INABILITY TO PROJECT THE HUCKEL GUESS ONTO THE CURRENT BASIS SET ......

I'd tried using MOREAD, and reduce NCONV from 6 to 5, but it appeared too.

Here's my input

$CONTRL SCFTYP=RHF DFTTYP=PBE0 RUNTYP=HESSIAN
 MAXIT=200 MULT=1 LOCAL=NONE ICUT=11
 ITOL=30 D5=1 $END
$SYSTEM TIMLIM=2880 MEMORY=25000000 KDIAG=0 FASTF=.TRUE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
$D5 D5=.TRUE. F7=.TRUE. G9=.TRUE. $END
$GUESS GUESS=MOREAD NORB=96 PRTMO=.TRUE. $END
$INTGRL PACKAO=.TRUE. $END
$SCF DIRSCF=.TRUE. FDIFF=.FALSE. NCONV=5
 EXTRAP=.TRUE. DAMP=.TRUE. SHIFT=.TRUE. RSTRCT=.TRUE.
 DIIS=.F. SOSCF=.FALSE. $END
$STATPT OPTTOL=0.0001 NSTEP=300 Method=GDIIS HESS=GUESS $END
$DATA
...
$END

Is there any wrong in my input? Is there something I should add or change in my input?

I would really appreciate for any help.

Best regards


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