! EXAM 11.
! 1A' HCN RHF Intrinsic Reaction Coordinate
! This job tests the reaction path finder. The reaction
! is followed back to the HNC isomer. Four points on the
! IRC (counting the saddle point) are found,
! Pt. R(N-C) R(N-H) A(HNC) Energy distance
! T.S. 1.22136 1.43764 52.993 -91.5648510 0.0
! 1 1.22533 1.33296 58.476 -91.5673097 0.29994
! 2 1.22802 1.23827 64.747 -91.5735346 0.59986
! 3 1.22974 1.16350 72.039 -91.5814775 0.89968
!
$CONTRL SCFTYP=RHF RUNTYP=IRC NZVAR=3 $END
$SYSTEM TIMLIM=1 $END
$IRC PACE=GS2 SADDLE=.TRUE. TSENGY=.TRUE.
FORWRD=.FALSE. NPOINT=3 $END
$GUESS GUESS=HUCKEL $END
$ZMAT IZMAT(1)=1,1,2 1,1,3 2,2,1,3 $END
$BASIS GBASIS=STO NGAUSS=3 $END
$DATA
HYDROGEN CYANIDE...STO-3G...INTRINSIC REACTION COORDINATE
CS
NITROGEN 7.0 -.0004620071 .0002821165 .0000000000
CARBON 6.0 1.2208931990 -.0003427488 .0000000000
HYDROGEN 1.0 .8654562191 1.1478852258 .0000000000
$END
$HESS
ENERGY IS -91.5648510307 E(NUC) IS 23.4154954113
1 1 1.10665682E+00 1.58946320E-02 0.00000000E+00-1.09175948E+00-7.45732474E-03
1 2 0.00000000E+00-1.48973429E-02-8.43730726E-03 0.00000000E+00
2 1 1.58946320E-02-2.42592305E-02 0.00000000E+00-6.70429689E-02 1.06160639E-01
2 2 0.00000000E+00 5.11483369E-02-8.19014080E-02 0.00000000E+00
3 1 0.00000000E+00 0.00000000E+00-4.00371852E-08 0.00000000E+00 0.00000000E+00
3 2 1.80347127E-08 0.00000000E+00 0.00000000E+00 2.22548371E-08
4 1-1.09175948E+00-6.70429689E-02 0.00000000E+00 1.02817204E+00 4.01673446E-02
4 2 0.00000000E+00 6.35874416E-02 2.68756243E-02 0.00000000E+00
5 1-7.45732474E-03 1.06160639E-01 0.00000000E+00 4.01673446E-02 1.52947474E-01
5 2 0.00000000E+00-3.27100199E-02-2.59108113E-01 0.00000000E+00
6 1 0.00000000E+00 0.00000000E+00 1.80347127E-08 0.00000000E+00 0.00000000E+00
6 2-9.87519871E-09 0.00000000E+00 0.00000000E+00-8.04548379E-09
7 1-1.48973429E-02 5.11483369E-02 0.00000000E+00 6.35874416E-02-3.27100199E-02
7 2 0.00000000E+00-4.86900987E-02-1.84383170E-02 0.00000000E+00
8 1-8.43730726E-03-8.19014080E-02 0.00000000E+00 2.68756243E-02-2.59108113E-01
8 2 0.00000000E+00-1.84383170E-02 3.41009521E-01 0.00000000E+00
9 1 0.00000000E+00 0.00000000E+00 2.22548371E-08 0.00000000E+00 0.00000000E+00
9 2-8.04548379E-09 0.00000000E+00 0.00000000E+00-1.42096449E-08
$END
Link to the log file of this example.
exam11 Log File
created on 6/20/2013