%nprocshared=8 %mem=19800MB %NoSave %Chk=/var/tmp/pbs.816920.pbs/chk.chk %rwf=/var/tmp/pbs.816920.pbs/rwf # polar(optrot) CPHF=RdFreq wb97xd scrf=(cpcm,solvent=water) def2tzvpp integral=(acc2e=14,grid=superfinegrid,noxctest) scf=conver=12 Title Card Required 0 1 C -0.38982800 1.35171200 -0.55691300 C -0.92899700 0.48689600 0.56039300 O 0.00382900 0.24313800 1.58704200 C -1.50608300 -0.80130900 -0.05343100 O -0.60229900 -1.46530100 -0.92485900 O 0.78160500 1.59474000 -0.73287300 H -1.76610600 1.02931000 1.01083700 H -1.15727200 1.74275500 -1.24816900 H 0.80949900 -0.14657500 1.20631100 H -2.38798000 -0.56222500 -0.64738700 H -1.81413800 -1.44569700 0.77486300 H 0.26148500 -1.56227200 -0.49922800 O 2.05420000 -0.87991400 0.04369500 H 2.92342900 -1.19405300 0.31047800 H 2.18185400 -0.02634100 -0.39204000 436nm 589nm