TITLE r16 trans state BASIS TZ2P ATOMS H 1 2.8089471270 0.0000000000 0.0000000000 Cl 17 0.0000000000 0.0000000000 0.0000000000 H 1 -2.8089471270 0.0000000000 0.0000000000 END MULTIPLICITY 2 UHF DFT KOHNSHAM MOBASIS OFF VFOCK OFF EM LEBEDEV QUAD 1 functional END CONVERGE 7 SECDER START FCM GRADTOL 5 CONVERGE 7 OPTIMISE SADDLE START CONVERGE 7 SECDER START FINISH