! EXAM 12.
! This job illustrates linear bends, for acetylene, and
! tests the closed shell LDA density functional program.
!
! At the input geometry,
! the FINAL E= -76.5352334525 after 15 iterations,
! and the RMS gradient is 0.0944557.
!
! At the optimized geometry, 5 steps later,
! the FINAL E= -76.5841347569, RMS gradient=0.0000007,
! R(CC)=1.21193 and R(CH)=1.07797.
!
$CONTRL SCFTYP=RHF DFTTYP=SVWN RUNTYP=OPTIMIZE NZVAR=5 $END
$SYSTEM TIMLIM=3 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
! Note, this OPTTOL is smaller than the accuracy of the
! integration grid actually supports (see REFS.DOC)
$STATPT OPTTOL=0.00001 $END
$DATA
Acetylene geometry optimization in internal coordinates
Dnh 4
CARBON 6.0 0.0 0.0 0.70
HYDROGEN 1.0 0.0 0.0 1.78
$END
$ZMAT IZMAT(1)=1,1,2, 1,1,3, 1,2,4,
5,1,2,4, 5,2,1,3 $END
------- XZ is 1st plane for both bends -------
$LIBE APTS(1)=1.0,0.0,0.0,1.0,0.0,0.0 $END

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Link to the log file of this example.

exam12 Log File

created on 6/20/2013