72 lines
3.1 KiB
Plaintext
72 lines
3.1 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 15
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Atom 0, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 1, diagonalizing spin Hamiltonian of size 6 ... ... 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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Atom 6, diagonalizing spin Hamiltonian of size 6 ... ... done.
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Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 10, diagonalizing spin Hamiltonian of size 8 ... ... done.
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Atom 11, diagonalizing spin Hamiltonian of size 8 ... ... done.
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Atom 12, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 13, diagonalizing spin Hamiltonian of size 8 ... ... done.
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Atom 14, diagonalizing spin Hamiltonian of size 8 ... ... 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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9 9.96 1.00
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10 7.86 4.00
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10 7.83 2.00
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10 7.78 2.00
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10 7.75 4.00
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11 6.73 2.00
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11 6.70 4.00
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11 6.67 4.00
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11 6.65 2.00
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12 4.75 1.00
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13 6.76 2.00
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13 6.62 2.00
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14 7.80 4.00
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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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0 191.53 1.00
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2 135.08 1.00
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3 137.69 4.00
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4 118.46 4.00
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5 168.28 1.00
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-----------------------------------------------------
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NMR Peaks for atom type 8, ref value 179.9576 ppm :
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Atom shift[ppm] rel.intensity
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1 458.18 5.00
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6 -0.00 5.00
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-----------------------------------------------------
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Total time ... 0.008 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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