74 lines
3.1 KiB
Plaintext
74 lines
3.1 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 : 100.00 MHz
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Corresponding spectrometer fieldstrength : 2.35 Tesla
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Lines coalesce below 1.0000 Hz difference
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Printlevel : 0 NAtoms 15
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Atom 0, diagonalizing spin Hamiltonian of size 3 ... ... 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 3 ... ... 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 3 ... ... 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 3 ... ... done.
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Atom 9, diagonalizing spin Hamiltonian of size 4 ... ... done.
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Atom 10, diagonalizing spin Hamiltonian of size 6 ... ... done.
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Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done.
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Atom 12, diagonalizing spin Hamiltonian of size 4 ... ... done.
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Atom 13, diagonalizing spin Hamiltonian of size 4 ... ... done.
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Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... done.
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-----------------------------------------------------
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NMR Peaks for atom type 1, ref value 24.1421 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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9 0.34 1.00
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9 0.33 1.00
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12 1.83 1.00
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12 1.82 1.00
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13 0.11 1.00
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13 0.08 1.00
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14 0.01 1.00
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14 -0.01 1.00
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-----------------------------------------------------
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NMR Peaks for atom type 6, ref value 67.1620 ppm :
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Atom shift[ppm] rel.intensity
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1 38.46 1.00
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3 43.07 1.00
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4 0.00 1.00
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5 40.30 1.00
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7 26.04 1.00
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NMR Peaks for atom type 7, ref value 112.4775 ppm :
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Atom shift[ppm] rel.intensity
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0 37.74 2.00
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2 0.00 2.00
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6 23.79 2.00
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8 122.24 2.00
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-----------------------------------------------------
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NMR Peaks for atom type 8, ref value 7.7404 ppm :
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Atom shift[ppm] rel.intensity
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10 -0.00 5.00
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11 56.69 5.00
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-----------------------------------------------------
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Total time ... 0.141 sec (= 0.002 min)
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Time in spin Hamiltonian diagonalization ... 0.001 sec (= 0.000 min)
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------------------------------------------------------------------------------
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