Ec/output/CRCC23/pyrrole.inp

48 lines
1.0 KiB
Plaintext

$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 1.12145687 0.33167012
C 6.0 0.00000000 -1.12145687 0.33167012
C 6.0 0.00000000 0.71210775 -0.98166028
C 6.0 0.00000000 -0.71210775 -0.98166028
N 7.0 0.00000000 0.00000000 1.11621673
H 1.0 0.00000000 0.00000000 2.11807071
H 1.0 0.00000000 2.10426476 0.76640842
H 1.0 0.00000000 -2.10426476 0.76640842
H 1.0 0.00000000 1.35853844 -1.84067536
H 1.0 0.00000000 -1.35853844 -1.84067536
$END