More shell information
Shell no. 1 Resolution limits : for data normalisation : 36.96 to 2.800 Ang. for basis-set selection : 36.96 to 3.500 Ang. for likelihood evaluation : 36.96 to 2.800 Ang.
Refinement of overall scale ; starting from 1.0000000E+00 Refinement of fragment imperfection temperature ; starting from 1.0000000E+00 No refinement of missing atoms scale ; fixed at 1.0000000E+00 No refinement of missing atoms temperature ; fixed at 0.0000000E+00 No refinement of missing atoms imperfection scale ; fixed at 1.0000000E+00 No refinement of missing atoms imperfection temperature; fixed at 0.0000000E+00 Refinement of solvent scale ; starting from 1.0000000E+00 Refinement of solvent temperature ; starting from 0.0000000E+00 No refinement of solvent imperfection scale ; fixed at 1.0000000E+00 Refinement of solvent imperfection temperature ; starting from 1.0000000E+00 Refinement of overall temperature ; starting from 0.0000000E+00 Refinement of anisotropic temperature ; starting from 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00