Ec/output/CRCC23/pyrimidine.inp

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2021-07-26 17:07:27 +02:00
$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=40000000
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
title
C1 0
C 6.0 0.00000000 0.00000000 1.27806007
C 6.0 0.00000000 0.00000000 -1.37803506
C 6.0 0.00000000 1.18150751 -0.65019687
C 6.0 0.00000000 -1.18150751 -0.65019687
N 7.0 0.00000000 1.19707397 0.68591814
N 7.0 0.00000000 -1.19707397 0.68591814
H 1.0 0.00000000 0.00000000 2.35896752
H 1.0 0.00000000 0.00000000 -2.45602226
H 1.0 0.00000000 2.14395798 -1.14488415
H 1.0 0.00000000 -2.14395798 -1.14488415
$END