Ec/output/CRCC/imidazole.inp

47 lines
1004 B
Plaintext
Raw Normal View History

2021-07-26 17:07:27 +02:00
$CONTRL
EXETYP=RUN COORD=UNIQUE UNITS=ANGS
RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
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 0.22047002 1.09013818 0.00000000
C 6.0 -0.80762172 -0.85908302 0.00000000
C 6.0 0.55119348 -1.02135132 0.00000000
N 7.0 -1.00726640 0.50226832 0.00000000
N 7.0 1.18649703 0.20152884 0.00000000
H 1.0 0.34661972 2.15771096 0.00000000
H 1.0 -1.89181141 0.97423200 0.00000000
H 1.0 -1.62120791 -1.55873998 0.00000000
H 1.0 1.10425494 -1.94208619 0.00000000
$END