! EXAM01.
!    1-A-1 CH2    RHF geometry optimization using GAMESS.
!
!    Although internal coordinates are used (COORD=ZMAT),
!    the optimization is done in Cartesian space (NZVAR=0).
!    This run uses a criterion (OPTTOL) on the gradient
!    which is tighter than default, but very safe.
!
!    This job tests the sp integral module, the RHF module,
!    and the geometry optimization module.
!
!    Using the default search METHOD=STANDARD,
!    FINAL E= -37.2322678015, 8 iters, RMS grad= .0264308
!    FINAL E= -37.2351919062, 7 iters, RMS grad= .0202617
!    FINAL E= -37.2380037239, 7 iters, RMS grad= .0013100
!    FINAL E= -37.2380352917, 8 iters, RMS grad= .0007519
!    FINAL E= -37.2380396312, 5 iters, RMS grad= .0001615
!    FINAL E= -37.2380397693, 5 iters, RMS grad= .0000067
!    FINAL E= -37.2380397698, 3 iters, RMS grad= .0000004
!
 $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
 $SYSTEM TIMLIM=1 $END
 $STATPT OPTTOL=1.0E-5  $END
 $BASIS  GBASIS=STO NGAUSS=2 $END
 $GUESS  GUESS=HUCKEL $END
 $DATA
Methylene...1-A-1 state...RHF/STO-2G
Cnv  2

C
H  1 rCH
H  1 rCH  2 aHCH

rCH=1.09
aHCH=110.0
 $END

Link to the log file of this example.
exam01 Log File


created on 6/20/2013