179 lines
6.2 KiB
Plaintext
179 lines
6.2 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 26
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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 32 ... ... done.
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Atom 11, diagonalizing spin Hamiltonian of size 32 ... ... 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 512 ... ... done.
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Atom 14, diagonalizing spin Hamiltonian of size 64 ... ... done.
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Atom 15, diagonalizing spin Hamiltonian of size 64 ... ... done.
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Atom 16, diagonalizing spin Hamiltonian of size 64 ... ... 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 64 ... ... done.
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Atom 20, diagonalizing spin Hamiltonian of size 64 ... ... done.
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Atom 21, diagonalizing spin Hamiltonian of size 64 ... ... 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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Atom 24, diagonalizing spin Hamiltonian of size 32 ... ... done.
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Atom 25, 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 5.18 14.00
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10 5.15 22.00
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10 5.19 10.00
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10 5.17 4.00
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10 5.08 26.00
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10 5.05 20.00
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10 5.09 24.00
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10 5.06 10.00
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10 5.12 34.00
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10 5.14 8.00
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10 5.02 22.00
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10 5.03 12.00
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11 5.24 10.00
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11 5.25 6.00
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11 5.22 6.00
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11 4.99 10.00
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11 5.01 6.00
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12 5.86 6.00
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12 5.83 4.00
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12 5.80 8.00
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12 5.78 4.00
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12 5.76 8.00
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12 5.73 8.00
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12 5.71 12.00
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12 5.68 18.00
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12 5.65 8.00
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12 5.62 12.00
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12 5.59 10.00
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12 5.56 6.00
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12 5.64 2.00
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12 5.53 4.00
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12 5.50 4.00
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13 3.17 1.00
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13 3.18 4.00
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13 3.20 6.00
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13 3.07 12.00
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13 3.09 18.00
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13 3.11 22.00
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13 2.98 28.00
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13 3.00 28.00
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13 3.01 30.00
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13 3.22 5.00
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13 3.12 10.00
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13 3.03 9.00
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13 3.14 2.00
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13 3.04 1.00
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13 2.88 10.00
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13 2.90 14.00
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13 2.91 27.00
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13 2.93 11.00
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13 2.94 2.00
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13 2.78 1.00
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13 2.80 4.00
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13 2.82 6.00
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13 2.83 4.00
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13 2.85 1.00
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14 5.95 2.00
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14 5.75 2.00
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14 5.57 2.00
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14 5.47 2.00
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14 5.89 2.00
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14 5.51 2.00
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14 5.41 2.00
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15 5.27 2.00
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15 4.97 4.00
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15 5.11 2.00
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17 1.76 8.00
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17 1.67 12.00
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17 1.57 12.00
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17 1.60 24.00
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17 1.47 4.00
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19 1.65 8.00
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19 1.54 12.00
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19 1.73 8.00
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19 1.63 16.00
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19 1.53 8.00
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19 1.45 4.00
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19 1.52 20.00
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19 1.43 8.00
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19 1.71 4.00
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19 1.49 8.00
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19 1.40 4.00
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21 4.08 8.00
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21 4.06 12.00
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21 4.04 20.00
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21 4.14 4.00
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21 4.11 8.00
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21 3.96 8.00
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21 3.94 16.00
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21 3.92 12.00
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21 4.01 20.00
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21 3.99 8.00
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21 3.89 8.00
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21 3.87 4.00
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22 2.39 5.00
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22 2.27 4.00
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22 2.15 1.00
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22 2.44 3.00
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22 2.32 6.00
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22 2.21 3.00
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22 2.49 3.00
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22 2.37 6.00
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22 2.41 4.00
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22 2.29 6.00
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22 2.18 2.00
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22 2.47 4.00
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22 2.35 8.00
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22 2.23 4.00
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22 2.52 2.00
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22 2.25 2.00
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22 2.54 1.00
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24 4.93 1.00
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24 4.96 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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0 118.15 4.00
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1 149.96 4.00
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2 51.02 1.00
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5 29.41 1.00
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6 32.52 1.00
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7 36.00 1.00
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8 146.13 1.00
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9 119.77 1.00
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-----------------------------------------------------
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Total time ... 0.052 sec (= 0.001 min)
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Time in spin Hamiltonian diagonalization ... 0.029 sec (= 0.000 min)
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------------------------------------------------------------------------------
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