189 lines
6.2 KiB
Plaintext
189 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 20
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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 8 ... ... done.
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Atom 9, diagonalizing spin Hamiltonian of size 8 ... ... 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 256 ... ... 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 128 ... ... done.
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Atom 15, diagonalizing spin Hamiltonian of size 256 ... ... done.
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Atom 16, diagonalizing spin Hamiltonian of size 128 ... ... done.
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Atom 17, diagonalizing spin Hamiltonian of size 64 ... ... 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 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 5.06 1.00
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8 5.01 1.00
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8 4.93 1.00
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8 4.88 1.00
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9 5.18 1.00
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9 5.13 1.00
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9 4.96 1.00
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9 4.91 1.00
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10 5.82 5.00
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10 5.70 2.00
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10 5.60 4.00
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10 5.48 7.00
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10 5.57 2.00
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10 5.35 1.00
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11 3.03 2.00
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11 2.90 8.00
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11 3.01 3.00
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11 2.87 9.00
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11 3.07 1.00
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11 2.93 7.00
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11 2.97 4.00
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11 2.84 9.00
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11 2.81 11.00
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11 2.95 3.00
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11 2.99 2.00
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11 2.86 5.00
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11 2.92 2.00
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11 2.78 11.00
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11 2.76 11.00
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11 2.82 1.00
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11 2.73 8.00
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11 2.71 8.00
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11 2.68 7.00
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11 2.80 1.00
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11 2.65 5.00
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11 2.62 4.00
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11 2.66 1.00
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11 2.60 2.00
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11 2.57 2.00
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11 2.55 1.00
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12 5.62 4.00
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12 5.59 1.00
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12 5.46 1.00
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12 5.65 4.00
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12 5.52 3.00
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12 5.50 4.00
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12 5.51 1.00
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12 5.68 1.00
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12 5.55 1.00
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12 5.44 1.00
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12 5.64 2.00
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13 5.96 2.00
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13 6.00 1.00
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13 5.87 2.00
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13 5.93 2.00
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13 5.80 4.00
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13 5.90 4.00
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13 5.76 4.00
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13 5.73 1.00
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13 5.95 1.00
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13 5.98 1.00
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13 5.85 2.00
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13 6.05 1.00
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13 5.78 1.00
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13 5.88 1.00
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13 5.72 1.00
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14 2.16 12.00
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14 2.09 13.00
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14 2.20 11.00
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14 2.13 14.00
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14 2.06 10.00
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14 2.39 2.00
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14 2.32 4.00
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14 2.43 1.00
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14 2.36 3.00
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14 2.29 4.00
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14 2.03 8.00
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14 1.99 8.00
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14 2.26 4.00
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14 2.22 7.00
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14 1.97 10.00
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14 1.93 14.00
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14 1.86 16.00
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14 1.80 16.00
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14 1.83 16.00
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14 1.90 14.00
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15 1.95 6.00
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15 2.02 4.00
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15 1.88 8.00
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15 2.18 5.00
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15 2.25 1.00
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15 2.11 5.00
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15 1.91 1.00
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15 2.08 3.00
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15 1.85 6.00
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15 2.05 1.00
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15 2.15 3.00
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15 1.79 7.00
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15 1.75 13.00
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15 1.98 1.00
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16 1.73 7.00
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16 1.72 9.00
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16 1.70 12.00
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16 1.77 3.00
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16 1.68 6.00
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16 1.67 6.00
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16 1.64 13.00
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16 1.62 9.00
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16 1.56 8.00
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16 1.54 3.00
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17 1.49 3.00
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17 1.60 7.00
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17 1.43 3.00
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17 1.81 3.00
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17 1.40 2.00
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17 1.45 2.00
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17 1.32 3.00
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17 1.48 1.00
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17 1.37 2.00
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17 1.24 3.00
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17 1.52 2.00
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18 1.65 1.00
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18 1.58 1.00
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19 1.20 3.00
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19 1.07 1.00
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19 1.17 1.00
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19 1.02 1.00
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19 1.36 1.00
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19 1.41 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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0 117.64 1.00
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1 152.55 1.00
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2 50.21 1.00
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3 138.81 1.00
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4 135.87 1.00
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5 31.05 1.00
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6 27.64 1.00
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7 35.53 1.00
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-----------------------------------------------------
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Total time ... 0.034 sec (= 0.001 min)
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Time in spin Hamiltonian diagonalization ... 0.019 sec (= 0.000 min)
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------------------------------------------------------------------------------
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