More shell information

Shell no. 1 Resolution limits : for data normalisation : 24.85 to 2.620 Ang. for basis-set selection : 24.85 to 3.275 Ang. for likelihood evaluation : 24.85 to 2.620 Ang.


Refinement of overall scale ; starting from 1.7181397E+01 Refinement of fragment imperfection temperature ; starting from 6.1172948E+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 9.3467266E-01 Refinement of solvent temperature ; starting from 2.8111032E+01 No refinement of solvent imperfection scale ; fixed at 1.0000000E+00 Refinement of solvent imperfection temperature ; starting from 4.1749407E+01 No refinement of overall temperature ; fixed at 0.0000000E+00 Refinement of anisotropic temperature ; starting from -1.7431327E+01 0.0000000E+00 0.0000000E+00 5.0085755E+00 0.0000000E+00 1.2422752E+01