$AMSBIN/ams << eor Symmetry SymmetrizeTolerance 0.001 End System Atoms H 0 0 0 I 1.609681 0 0 End Charge 0 End task SinglePoint Engine adf Relativity Formalism ZORA Level Spin-Orbit End SpinPolarization 0 adddiffusefit True basis Type TZ2P Core none End dependency bas 4e-3 End integration accint 7 End save TAPE10 TAPE21 ESR End scf converge 1e-7 1e-7 iterations 1000 End solvation solv Name=water End symmetry Nosym xc hybrid PBE0 End EndEngine eor