%nprocshared=8 %mem=19800MB %NoSave %Chk=/var/tmp/pbs.2611700.pbs/chk.chk %rwf=/var/tmp/pbs.2611700.pbs/rwf # opt freq wb97xd scrf=(cpcm,solvent=water) pop=always def2tzvpp Title Card Required 1 1 C -2.77101585 -0.40986106 0.65269855 N -3.09218285 0.51066394 1.26250855