176 lines
6.0 KiB
Plaintext
176 lines
6.0 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 24
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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 128 ... ... 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 256 ... ... 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 128 ... ... done.
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Atom 15, diagonalizing spin Hamiltonian of size 128 ... ... 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 16 ... ... done.
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Atom 18, diagonalizing spin Hamiltonian of size 16 ... ... done.
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Atom 19, diagonalizing spin Hamiltonian of size 8 ... ... done.
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Atom 20, diagonalizing spin Hamiltonian of size 8 ... ... done.
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Atom 21, diagonalizing spin Hamiltonian of size 128 ... ... done.
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Atom 22, diagonalizing spin Hamiltonian of size 128 ... ... done.
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Atom 23, diagonalizing spin Hamiltonian of size 64 ... ... 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 5.94 10.00
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10 5.85 10.00
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10 5.87 7.00
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10 5.82 19.00
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10 5.72 7.00
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10 5.80 4.00
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10 5.97 4.00
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10 5.96 1.00
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10 5.75 6.00
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10 5.99 3.00
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10 5.90 5.00
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10 5.92 2.00
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10 5.78 5.00
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10 6.02 2.00
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10 5.83 2.00
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10 6.06 2.00
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10 5.69 6.00
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10 5.67 2.00
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10 5.62 1.00
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10 5.71 2.00
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10 5.65 1.00
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11 2.17 13.00
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11 2.07 16.00
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11 2.40 17.00
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11 2.36 20.00
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11 1.98 17.00
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11 2.30 17.00
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11 2.27 15.00
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11 2.14 17.00
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11 2.04 20.00
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11 2.32 12.00
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11 2.38 15.00
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11 2.22 19.00
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11 2.12 11.00
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11 2.25 9.00
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11 2.19 17.00
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11 2.42 12.00
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11 2.10 9.00
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11 2.01 11.00
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11 2.24 4.00
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11 2.15 4.00
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11 2.28 12.00
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12 2.34 6.00
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12 2.57 4.00
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12 2.54 9.00
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12 2.44 6.00
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12 2.51 8.00
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12 2.47 10.00
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12 2.02 5.00
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12 2.21 1.00
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12 1.90 13.00
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12 2.46 4.00
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12 2.06 2.00
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12 1.99 3.00
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12 1.95 10.00
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12 1.94 6.00
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12 2.60 4.00
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12 2.08 1.00
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13 1.53 3.00
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13 1.44 1.00
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13 1.40 1.00
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13 1.31 3.00
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13 1.68 5.00
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13 1.70 3.00
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13 1.45 3.00
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13 1.38 1.00
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13 1.28 1.00
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13 1.25 1.00
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13 1.15 1.00
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13 1.54 1.00
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14 1.92 5.00
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14 1.88 5.00
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14 1.87 5.00
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14 1.85 7.00
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14 1.84 5.00
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14 1.81 7.00
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15 2.59 1.00
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15 2.52 1.00
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17 6.27 1.00
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17 6.29 2.00
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17 6.07 1.00
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17 6.10 1.00
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17 6.15 2.00
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18 6.66 1.00
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18 6.51 1.00
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18 6.44 1.00
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18 6.53 1.00
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18 6.38 1.00
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18 6.31 1.00
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18 6.17 1.00
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19 5.22 1.00
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19 5.00 2.00
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19 5.18 1.00
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19 4.96 1.00
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20 5.05 1.00
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20 4.92 1.00
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20 4.88 1.00
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21 1.79 2.00
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21 1.61 3.00
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21 1.67 3.00
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21 1.64 5.00
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21 1.60 2.00
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21 1.51 1.00
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21 1.56 2.00
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21 1.75 3.00
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21 1.78 1.00
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21 1.73 1.00
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21 1.58 1.00
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21 1.50 1.00
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23 5.73 1.00
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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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0 135.39 1.00
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1 31.78 1.00
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2 30.01 1.00
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3 42.13 1.00
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4 147.99 1.00
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5 133.91 1.00
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6 144.86 1.00
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7 118.59 1.00
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8 38.62 1.00
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9 134.73 1.00
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-----------------------------------------------------
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Total time ... 0.084 sec (= 0.001 min)
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Time in spin Hamiltonian diagonalization ... 0.040 sec (= 0.001 min)
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------------------------------------------------------------------------------
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