! Forward IRC from the boat structure $CONTRL COORD=UNIQUE EXETYP=RUN ICHARG=0 ICUT=20 INTTYP=HONDO ITOL=30 MAXIT=200 MOLPLT=.T. MPLEVL=0 MULT=1 QMTTOL=1e-08 RUNTYP=IRC SCFTYP=RHF UNITS=ANGS $END $SCF CONV=1.0E-06 DIRSCF=.T. FDIFF=.T. DAMP=.T. $END $STATPT NSTEP=400 OPTTOL=1.0E-06 HESS=READ HSSEND=.T. $END $SYSTEM MEMDDI=0 MWORDS=16 TIMLIM=50000 $END $GUESS GUESS=HUCKEL $END $BASIS GBASIS=PM3 NGAUSS=3 $END $IRC SADDLE=.T. TSENGY=.T. FORWRD=.F. NPOINT=100 STRIDE=0.2 OPTTOL=0.00001 $END $DATA cyclohexane-3 C1 C 6.0 -0.45382 0.08353 -0.06187 H 1.0 -0.65963 0.89777 -0.78449 H 1.0 -0.96797 -0.80767 -0.47078 C 6.0 1.05045 -0.16488 0.01400 H 1.0 1.28909 -1.18029 -0.35719 H 1.0 1.57628 0.52874 -0.67152 C 6.0 1.60491 0.00048 1.41881 H 1.0 2.70946 -0.07926 1.39821 H 1.0 1.26115 -0.83368 2.06310 C 6.0 1.19599 1.33082 2.02810 H 1.0 1.53726 1.37242 3.08053 H 1.0 1.73433 2.15077 1.51293 C 6.0 -0.30822 1.57951 1.95202 H 1.0 -0.50148 2.52027 1.39961 H 1.0 -0.71964 1.74582 2.96635 C 6.0 -1.06070 0.44101 1.28431 H 1.0 -1.06772 -0.44869 1.94572 H 1.0 -2.12477 0.71965 1.15425 $END $HESS ENERGY IS -32.9633138516 E(NUC) IS 124.0601973031 1 1 5.15552771E-01 9.63301220E-03 1.27439792E-02-4.56483543E-02 3.21325211E-02 1 2-2.85575433E-02-8.97849338E-02-9.17045102E-02-3.96019300E-02-2.31040338E-01 1 3 2.63652370E-02-6.24455457E-03-1.05872971E-02 5.81267251E-03 9.47039445E-04 1 4-1.82637860E-02 7.86582953E-04 2.32480438E-03-1.98759129E-02 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