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 : 100.00 MHz Corresponding spectrometer fieldstrength : 2.35 Tesla Lines coalesce below 1.0000 Hz difference Printlevel : 0 NAtoms 15 Atom 0, diagonalizing spin Hamiltonian of size 3 ... ... done. Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 2, diagonalizing spin Hamiltonian of size 3 ... ... 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 3 ... ... done. Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 8, diagonalizing spin Hamiltonian of size 3 ... ... done. Atom 9, diagonalizing spin Hamiltonian of size 4 ... ... done. Atom 10, diagonalizing spin Hamiltonian of size 6 ... ... done. Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done. Atom 12, diagonalizing spin Hamiltonian of size 4 ... ... done. Atom 13, diagonalizing spin Hamiltonian of size 4 ... ... done. Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... done. ----------------------------------------------------- NMR Peaks for atom type 1, ref value 24.1421 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 9 0.34 1.00 9 0.33 1.00 12 1.83 1.00 12 1.82 1.00 13 0.11 1.00 13 0.08 1.00 14 0.01 1.00 14 -0.01 1.00 ----------------------------------------------------- NMR Peaks for atom type 6, ref value 67.1620 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 1 38.46 1.00 3 43.07 1.00 4 0.00 1.00 5 40.30 1.00 7 26.04 1.00 ----------------------------------------------------- NMR Peaks for atom type 7, ref value 112.4775 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 0 37.74 2.00 2 0.00 2.00 6 23.79 2.00 8 122.24 2.00 ----------------------------------------------------- NMR Peaks for atom type 8, ref value 7.7404 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 10 -0.00 5.00 11 56.69 5.00 ----------------------------------------------------- Total time ... 0.141 sec (= 0.002 min) Time in spin Hamiltonian diagonalization ... 0.001 sec (= 0.000 min) ------------------------------------------------------------------------------