Ec/output/CRCC23/pyridine.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=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
title
C1 0
C 6.0 0.00000000 0.00000000 -1.40999871
C 6.0 0.00000000 1.19326807 -0.69888375
C 6.0 0.00000000 -1.19326807 -0.69888375
C 6.0 0.00000000 1.13984027 0.69147391
C 6.0 0.00000000 -1.13984027 0.69147391
N 7.0 0.00000000 0.00000000 1.39056622
H 1.0 0.00000000 0.00000000 -2.49052765
H 1.0 0.00000000 2.14723447 -1.20454196
H 1.0 0.00000000 -2.14723447 -1.20454196
H 1.0 0.00000000 2.05352021 1.27183287
H 1.0 0.00000000 -2.05352021 1.27183287
$END