! 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