! EXAM07.
! 1-A' HPO RHF calculation using GAMESS.
! This job tests the HONDO integral and gradient package,
! due to the d function on phosphorus. The input also
! illustrates the use of a more flexible basis set than
! the methylene examples.
! Although HUCKEL would be better, HCORE is tested.
!
! The initial energy is -397.591203190,
! the FINAL E= -414.0945320827 after 18 iterations,
! The dipole moment is 2.535169.
! The RMS gradient is 0.023723712.
!
$CONTRL SCFTYP=RHF RUNTYP=GRADIENT $END
$SYSTEM TIMLIM=1 $END
$GUESS GUESS=HCORE $END
$DATA
HP=O ... 3-21+G* RHF calculation at STO-2G* geometry
Cs
Phosphorus 15.0
N21 3
L 1
1 0.039 1.0 1.0
D 1
1 0.55 1.0
Oxygen 8.0 1.439
N21 3
Hydrogen 1.0 -0.3527854 1.36412
N21 3
$END

##
Link to the log file of this example.

exam07 Log File

created on 6/20/2013