86 lines
3.6 KiB
Plaintext
86 lines
3.6 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 20
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Atom 0, diagonalizing spin Hamiltonian of size 6 ... ... 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 6 ... ... 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 2 ... ... 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 6 ... ... done.
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Atom 10, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 11, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 12, diagonalizing spin Hamiltonian of size 4 ... ... 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 4 ... ... done.
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Atom 15, diagonalizing spin Hamiltonian of size 8 ... ... done.
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Atom 16, diagonalizing spin Hamiltonian of size 8 ... ... done.
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Atom 17, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 18, diagonalizing spin Hamiltonian of size 8 ... ... done.
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Atom 19, 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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12 5.66 1.00
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12 5.63 1.00
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13 6.32 1.00
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13 6.29 1.00
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13 6.11 1.00
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13 6.08 1.00
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14 7.67 1.00
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14 7.46 3.00
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15 7.51 4.00
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15 7.48 2.00
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15 7.42 2.00
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15 7.40 4.00
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16 6.66 2.00
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16 6.63 4.00
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16 6.60 4.00
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16 6.57 2.00
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17 4.57 1.00
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18 6.69 2.00
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18 6.54 2.00
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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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1 171.61 1.00
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3 117.18 1.00
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4 149.67 1.00
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5 132.76 1.00
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6 135.75 4.00
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7 118.65 4.00
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8 166.09 1.00
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-----------------------------------------------------
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NMR Peaks for atom type 8, ref value 183.4896 ppm :
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Atom shift[ppm] rel.intensity
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0 64.35 5.00
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2 284.63 5.00
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9 0.00 5.00
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-----------------------------------------------------
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Total time ... 0.012 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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