Reading the GBW file orca_nmr.gbw ... ... done. Reading the input file orca.nmrspec ... ... done. --------------------------------------------------------------------------- NMR Spectrum simulated based on computed shieldings and coupling constants --------------------------------------------------------------------------- NMR Shielding File: orca_nmr.property.txt NMR Couplings File: orca_sscc.property.txt Simulated spectrometer frequency : 80.00 MHz Corresponding spectrometer fieldstrength : 1.88 Tesla Lines coalesce below 1.0000 Hz difference Printlevel : 0 NAtoms 17 Atom 0, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 2, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 6, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 10, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 11, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 12, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 13, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 14, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 15, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 16, diagonalizing spin Hamiltonian of size 2 ... ... done. ----------------------------------------------------- NMR Peaks for atom type 1, ref value 31.1105 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 2 0.00 144.00 ----------------------------------------------------- NMR Peaks for atom type 6, ref value 179.7320 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 1 0.00 16.00 ----------------------------------------------------- NMR Peaks for atom type 14, ref value 339.8248 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 0 0.00 1.00 ----------------------------------------------------- Total time ... 0.009 sec (= 0.000 min) Time in spin Hamiltonian diagonalization ... 0.001 sec (= 0.000 min) ------------------------------------------------------------------------------