125 lines
4.6 KiB
Plaintext
125 lines
4.6 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 22
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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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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 2 ... ... done.
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Atom 10, diagonalizing spin Hamiltonian of size 16 ... ... done.
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Atom 11, diagonalizing spin Hamiltonian of size 64 ... ... done.
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Atom 12, diagonalizing spin Hamiltonian of size 64 ... ... done.
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Atom 13, diagonalizing spin Hamiltonian of size 64 ... ... done.
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Atom 14, diagonalizing spin Hamiltonian of size 16 ... ... 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 16 ... ... done.
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Atom 17, diagonalizing spin Hamiltonian of size 32 ... ... done.
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Atom 18, diagonalizing spin Hamiltonian of size 128 ... ... done.
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Atom 19, diagonalizing spin Hamiltonian of size 128 ... ... done.
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Atom 20, diagonalizing spin Hamiltonian of size 128 ... ... done.
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Atom 21, diagonalizing spin Hamiltonian of size 32 ... ... 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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10 6.26 4.00
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10 6.23 12.00
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10 6.21 14.00
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10 6.17 12.00
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10 6.19 2.00
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10 6.14 4.00
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11 2.00 38.00
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11 2.03 48.00
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11 2.08 44.00
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11 2.05 30.00
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11 1.92 16.00
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11 1.89 14.00
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11 1.94 20.00
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11 1.90 4.00
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11 2.14 22.00
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11 2.16 16.00
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11 2.22 10.00
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11 2.18 14.00
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11 2.10 26.00
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11 1.97 30.00
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11 1.86 10.00
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11 1.87 2.00
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12 1.99 6.00
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12 2.12 12.00
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12 2.06 8.00
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12 1.96 8.00
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13 2.83 22.00
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13 2.81 22.00
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13 2.86 4.00
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13 2.77 30.00
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13 2.75 32.00
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13 2.71 18.00
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13 2.78 6.00
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13 2.72 12.00
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13 2.70 18.00
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13 2.66 8.00
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14 5.37 4.00
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14 5.33 8.00
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14 5.28 10.00
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14 5.24 4.00
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14 5.36 4.00
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14 5.32 6.00
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14 5.26 4.00
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14 5.22 4.00
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15 5.71 2.00
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15 5.66 4.00
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15 5.64 4.00
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15 5.59 2.00
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16 5.72 2.00
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16 5.75 2.00
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16 5.65 2.00
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16 5.68 2.00
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16 5.56 2.00
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16 5.58 2.00
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17 5.39 2.00
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17 5.20 2.00
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18 2.91 2.00
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18 2.89 4.00
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18 2.87 2.00
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18 2.65 2.00
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18 2.68 4.00
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18 2.63 4.00
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18 2.61 2.00
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19 2.26 2.00
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19 1.82 2.00
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19 2.24 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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0 139.14 4.00
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1 36.29 4.00
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2 40.97 4.00
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3 137.28 4.00
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4 127.67 4.00
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-----------------------------------------------------
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Total time ... 0.017 sec (= 0.000 min)
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Time in spin Hamiltonian diagonalization ... 0.004 sec (= 0.000 min)
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------------------------------------------------------------------------------
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