ORCA6.1.1 pNMR methyl radical PBE0/EPR-II/III. Four exact prior native explicit -i -v calls adopted, no new SCF or native packaging replay. Raw outputs unchanged. Read48 tensors vs independent formula with explicitly named CODATA2006 constants from NIST: maxerror0.000508ppm;this numericalconsistency doesnotprove vendorconstantsimplementation. CurrentSI-reference original control remainsfalse~0.043ppm andnotrewritten. S.5 Z=I only;paramagneticshielding contribution,not totalshift/experimentalprediction. bash read.sh;bash plot.sh;optional python3 prepare.py;cd work-new;sbatch ../submit.sh. New SCF needs originalfull EPRinput andseparate ORCAsubmission,not hiddenin read.
