***, H + H2 instanton proc beadpot={ gthresh,gradient=1d-8 hf casscf mrci } proc beadgrad={ beadpot force,numerical,dstep=1e-4 } proc beadfreq1={ frequencies } proc beadfreq2={ beadpot frequencies,forward } proc beadfreq3={ beadpot frequencies,print=0 } symmetry,nosym geometry={ ! optimized geometry at transition state 3 MRCI/VDZ ENERGY=-1.64651538 ! comment line H -0.9401271688 0.0000000000 0.0000000000 H 0.0033328462 0.0000000000 0.0000000000 H 0.9467943226 0.0000000000 0.0000000000 } mass,isotope,print basis=vdz instanton, input='instanton_initial.xyz', \\ output='instanton_final.xyz', reactant=-1.66295138342 \\ !, save='instanton_ts.dat' \\ !, readhess='initial.hess' \\ !, savehess='finial.hess' text, $action $perm $rotratio $fluctratio $tunfac