TITLE NH3, Truhlar geometry PWFTOL 0.000000000001 ANGSTROM ATOMS N 7 0.000000 0.000000 0.112890 LIBRARY NscG2ae END H 1 0.000000 0.938024 -0.263409 LIBRARY HscG2ae END H 1 0.812353 -0.469012 -0.263409 LIBRARY HscG2ae END H 1 -0.812353 -0.469012 -0.263409 LIBRARY HscG2ae END END DFT KOHNSHAM EM LEBEDEV VFOCK OFF MOBASIS OFF functional QUAD 1 END START FINISH