40 lines
1.9 KiB
Plaintext
40 lines
1.9 KiB
Plaintext
Reading the GBW file orca_nmr.gbw ... ... done.
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Reading the input file orca.nmrspec ... ... done.
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---------------------------------------------------------------------------
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NMR Spectrum simulated based on computed shieldings and coupling constants
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---------------------------------------------------------------------------
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NMR Shielding File: orca_nmr.property.txt
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NMR Couplings File: orca_sscc.property.txt
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Simulated spectrometer frequency : 80.00 MHz
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Corresponding spectrometer fieldstrength : 1.88 Tesla
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User-defined shielding reference value for nuclei of type 1 : 31.110000 ppm
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User-defined shielding reference value for nuclei of type 6 : 179.730000 ppm
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Lines coalesce below 1.0000 Hz difference
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Printlevel : 0 NAtoms 6
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Atom 0, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 2, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done.
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-----------------------------------------------------
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NMR Peaks for atom type 1, ref value 31.1100 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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2 5.46 16.00
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-----------------------------------------------------
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NMR Peaks for atom type 6, ref value 179.7300 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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0 128.33 4.00
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-----------------------------------------------------
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Total time ... 0.003 sec (= 0.000 min)
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Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min)
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------------------------------------------------------------------------------
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