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

%pal nprocs 8 end
%maxcore 3700

*xyzfile 2 1 Ru_amino_CH-PROD_opt_pbe0.xyz

%compound

# 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 Ru_amino_CH-PROD_opt_pbe0.xyz

step_end

new_step

! PrintThermoChem

%freq temp 333.15 end

%geom
 inhessname "Ru_amino_CH-PROD_opt_pbe0.hess"
end

*xyzfile 2 1 Ru_amino_CH-PROD_opt_pbe0.xyz

step_end

end