# C28H57N4Na | OptTS | wB97X-D3
# 
! wB97X-D3 def2-TZVP OptTS FREQ IRC


%maxcore 2730

%pal
   nprocs 6
end

%geom
   TS_Active_Atoms {2 19 69}
end
TS_Active_Atoms_Factor 1.5

   inhess Read
   InhessName "OptTS.hess"
end



* XYZFILE 0 1 OptTS.xyz