Ec/output/CRCC23/benzene.inp

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$CONTRL
EXETYP=RUN COORD=UNIQUE UNITS=ANGS
RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL
MAXIT=100
ISPHER=1
MULT=1
ICHARG=0
MPLEVL=0
MAXIT=200
$END
$SYSTEM
MEMORY=400000000
PARALL=.FALSE.
$END
$GUESS
GUESS=HUCKEL
$END
$SCF
SOSCF=.T.
DIIS=.F.
NOCONV=.F.
SHIFT=.T.
DAMP=.T.
RSTRCT=.F.
$END
$BASIS
GBASIS=CCD
$END
$DATA
benzene
C1 0
C 6.0 0.00000000 1.39250319 0.00000000
C 6.0 -1.20594314 0.69625160 0.00000000
C 6.0 -1.20594314 -0.69625160 0.00000000
C 6.0 0.00000000 -1.39250319 0.00000000
C 6.0 1.20594314 -0.69625160 0.00000000
C 6.0 1.20594314 0.69625160 0.00000000
H 1.0 -2.14171677 1.23652075 0.00000000
H 1.0 -2.14171677 -1.23652075 0.00000000
H 1.0 0.00000000 -2.47304151 0.00000000
H 1.0 2.14171677 -1.23652075 0.00000000
H 1.0 2.14171677 1.23652075 0.00000000
H 1.0 0.00000000 2.47304151 0.00000000
$END