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machakann/coumarin.inp

Created September 16, 2018 12:01
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coumarin.inp
$CONTRL SCFTYP=RHF RUNTYP=ENERGY DFTTYP=B3LYPV3 MAXIT=50 MULT=1 $END
$SYSTEM TIMLIM=525600 MWORDS=100 $END
$BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 $END
$SCF DIRSCF=.TRUE. $END
$DATA
Coumarin
C1
C 6.0 2.36439 0.71434 0.00000
C 6.0 2.30658 -0.68323 0.00000
C 6.0 1.08599 -1.33517 0.00000
C 6.0 -0.10502 -0.59595 0.00000
C 6.0 1.20498 1.47089 0.00000
C 6.0 -0.03334 0.80782 0.00000
C 6.0 -2.51363 -0.47032 0.00000
O 8.0 -1.15264 1.60759 -0.00000
C 6.0 -2.38835 0.99264 -0.00000
C 6.0 -1.40557 -1.23132 -0.00000
O 8.0 -3.24662 1.84808 -0.00000
H 1.0 3.33882 1.21501 0.00000
H 1.0 3.23580 -1.26266 0.00000
H 1.0 1.03958 -2.43017 0.00000
H 1.0 1.24605 2.56639 0.00000
H 1.0 -3.52592 -0.88759 -0.00000
H 1.0 -1.45110 -2.32635 0.00000
$END
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