You are working on the pyscf/pyscf repository. The source code is checked out at /testbed at commit…

You are working on the pyscf/pyscf repository. The source code is checked out at /testbed at commit…: a task in SWE-Lego-RL-2699 (Harbor dataset). mol = gto.M( atom = """ C 0 0 0 C 0 0 1.66 """, basis = "def2-qzvppd", spin = 0, charge = 0, unit = "angstrom", symmetry = True )