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 1.7126062E+01 Refinement of fragment imperfection temperature ; starting from 7.5005124E+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 9.3844956E-01 Refinement of solvent temperature ; starting from 2.7302645E+01 No refinement of solvent imperfection scale ; fixed at 1.0000000E+00 Refinement of solvent imperfection temperature ; starting from 4.1647997E+01 No refinement of overall temperature ; fixed at 0.0000000E+00 Refinement of anisotropic temperature ; starting from -1.7599362E+01 0.0000000E+00 0.0000000E+00 5.0208254E+00 0.0000000E+00 1.2578537E+01