TITLE r2 trans state BASIS TZ2P ATOMS N 7 0.0514941181 -0.0642650647 0.0000000000 N 7 2.1548731441 -0.0341274476 0.0000000000 H 1 -1.3786672792 2.4737780799 0.0000000000 END UHF MULTIPLICITY 2 DFT KOHNSHAM VFOCK OFF MOBASIS OFF EM LEBEDEV functional QUAD 1 END CONVERGE 7 SECDER START FCM GRADTOL 4 CONVERGE 7 OPTIMISE SADDLE START CONVERGE 7 SECDER START FINISH