$COMPASS Title CH2O+ Molecule test run Basis 6-31g Geometry H 0. 0.0 0.0 F 1. 0.0 0.0 END geometry group c(1) $END $XUANYUAN scalar heff 0 soint hsoc 10 $END $SCF RHF charge 0 spin 1 THRESHCONV 1.d-14 1.d-10 $END $TRAINT orbi hforb $END $CCSDSO itriple 1 ifdebug 0 maxTcyc 100 threshT 12 lscalar $END