COORD=UNIQUE

!
! H4 2plus, Singulett
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=2 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H2 2plus, Singulett
DNH 2

H 1.0 0.000 0.500 0.000
H 1.0 0.000 1.500 0.000
$END
ergibt:
ATOM          ATOMIC COORDINATES (BOHR)
CHARGE      X             Y              Z
H 1.0  0.0000000000 -0.9448629939  0.0000000000
H 1.0  0.0000000000  0.9448629939  0.0000000000
H 1.0  0.0000000000 -2.8345889816  0.0000000000
H 1.0  0.0000000000  2.8345889816  0.0000000000
d. h.     H3--H1--H2--H4

!
! Benzol, S0
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE COORD=UNIQUE $END
$SYSTEM TIMLIM=10 MEMORY=6000000 $END
$BASIS GBASIS=N311 NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
Benzene
Dnh 6

C 6.0 0.00000 1.39000 0.00000
H 1.0 0.00000 2.47000 0.00000
$END
ergibt:
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0  -2.2748054891   1.3133595615   0.0000000000
C 6.0  -2.2748054891  -1.3133595615   0.0000000000
C 6.0   0.0000000000  -2.6267191229   0.0000000000
C 6.0   2.2748054891  -1.3133595615   0.0000000000
C 6.0   2.2748054891   1.3133595615   0.0000000000
C 6.0   0.0000000000   2.6267191229   0.0000000000
H 1.0  -4.0422802576   2.3338115948   0.0000000000
H 1.0  -4.0422802576  -2.3338115948   0.0000000000
H 1.0   0.0000000000  -4.6676231897   0.0000000000
H 1.0   4.0422802576  -2.3338115948   0.0000000000
H 1.0   4.0422802576   2.3338115948   0.0000000000
H 1.0   0.0000000000   4.6676231897   0.0000000000