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 User-defined shielding reference value for nuclei of type 1 : 31.770000 ppm User-defined shielding reference value for nuclei of type 6 : 188.100000 ppm 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 31.7700 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 9 7.97 1.00 9 7.95 1.00 12 9.46 1.00 12 9.44 1.00 13 7.74 1.00 13 7.71 1.00 14 7.64 1.00 14 7.61 1.00 ----------------------------------------------------- NMR Peaks for atom type 6, ref value 188.1000 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 1 159.40 1.00 3 164.01 1.00 4 120.94 1.00 5 161.24 1.00 7 146.98 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 ... 0.016 sec (= 0.000 min) Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) ------------------------------------------------------------------------------