130 lines
4.8 KiB
Plaintext
130 lines
4.8 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 32 ... ... done.
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Atom 9, diagonalizing spin Hamiltonian of size 32 ... ... done.
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Atom 10, diagonalizing spin Hamiltonian of size 512 ... ... done.
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Atom 11, diagonalizing spin Hamiltonian of size 128 ... ... done.
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Atom 12, diagonalizing spin Hamiltonian of size 128 ... ... done.
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Atom 13, diagonalizing spin Hamiltonian of size 32 ... ... done.
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Atom 14, diagonalizing spin Hamiltonian of size 32 ... ... done.
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Atom 15, diagonalizing spin Hamiltonian of size 32 ... ... done.
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Atom 16, diagonalizing spin Hamiltonian of size 32 ... ... done.
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Atom 17, diagonalizing spin Hamiltonian of size 512 ... ... 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 512 ... ... done.
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Atom 20, diagonalizing spin Hamiltonian of size 32 ... ... 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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8 5.17 8.00
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8 5.12 4.00
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8 5.19 4.00
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8 5.13 6.00
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8 5.00 16.00
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8 4.95 16.00
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8 5.03 16.00
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8 4.97 14.00
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8 5.09 10.00
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8 4.93 8.00
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9 5.07 8.00
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9 5.05 12.00
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9 4.91 6.00
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10 6.29 4.00
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10 6.24 30.00
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10 6.26 14.00
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10 6.20 30.00
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10 6.18 64.00
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10 6.15 58.00
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10 6.13 80.00
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10 6.10 78.00
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10 6.08 92.00
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10 6.14 4.00
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10 6.05 96.00
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10 6.02 72.00
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10 6.00 98.00
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10 5.97 58.00
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10 5.94 62.00
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10 5.91 36.00
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10 5.89 36.00
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10 6.09 2.00
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10 6.04 4.00
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10 5.99 12.00
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10 5.93 8.00
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10 5.88 2.00
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10 5.85 28.00
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10 5.82 4.00
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11 2.22 32.00
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11 2.20 92.00
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11 2.17 136.00
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11 2.15 212.00
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11 2.12 264.00
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11 2.09 276.00
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11 2.07 268.00
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11 2.04 220.00
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11 2.01 136.00
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11 1.99 88.00
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11 1.96 36.00
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13 1.45 16.00
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13 1.42 40.00
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13 1.40 24.00
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13 1.38 72.00
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13 1.35 28.00
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13 1.33 40.00
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13 1.31 16.00
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15 1.48 4.00
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15 1.28 4.00
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16 1.50 4.00
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16 1.41 4.00
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16 1.25 4.00
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17 2.24 4.00
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17 2.25 8.00
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17 2.13 8.00
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17 1.93 8.00
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17 1.94 4.00
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19 6.38 2.00
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19 6.33 10.00
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19 6.28 14.00
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19 6.22 14.00
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19 5.81 2.00
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19 5.79 8.00
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19 5.74 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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0 118.87 4.00
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1 147.62 4.00
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2 42.24 4.00
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3 36.95 4.00
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-----------------------------------------------------
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Total time ... 0.114 sec (= 0.002 min)
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Time in spin Hamiltonian diagonalization ... 0.084 sec (= 0.001 min)
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------------------------------------------------------------------------------
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