# Compound scripting to obtain hessian and also high level single point

%pal nprocs 8 end
%maxcore 3700

*xyzfile 2 1 nebtsh_Ru_CH_activation_contd_optTS.xyz

%compound
new_step

! PBE0 D3BJ def2-SVP def2/J TightSCF defgrid3 RIJCOSX Freq EnGrad

%basis
 newECP Ru "SDD" end
end

%freq temp 333.15 end

*xyzfile 2 1 nebtsh_Ru_CH_activation_contd_optTS.xyz

step_end

# now obtain high sp with solvation
new_step

! PBE0 D4 def2-TZVP def2/J TightSCF defgrid3 RIJCOSX SP

%basis
 newECP Ru "SDD" end
end

%cpcm
 smd true
 smdsolvent "1,2-DICHLOROETHANE"
end

*xyzfile 2 1 nebtsh_Ru_CH_activation_contd_optTS.xyz

step_end

end