Dateien nach "Butadien/p_{0,2}" hochladen
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@@ -5,7 +5,7 @@ PrintLevel = 0 #PrintLevel for debugging info
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NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1)
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NMRREF[1] 31.11 #31.77
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NMRREF[6] 179.73 #188.10
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#NMREquiv
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#NMREquiv
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#end #end equiv nucl block
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END #essential end of input
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@@ -0,0 +1,164 @@
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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 128 ... ... done.
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Atom 9, diagonalizing spin Hamiltonian of size 256 ... ... 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 32 ... ... done.
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Atom 13, diagonalizing spin Hamiltonian of size 256 ... ... done.
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Atom 14, diagonalizing spin Hamiltonian of size 16 ... ... done.
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Atom 15, diagonalizing spin Hamiltonian of size 16 ... ... done.
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Atom 16, diagonalizing spin Hamiltonian of size 16 ... ... done.
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Atom 17, diagonalizing spin Hamiltonian of size 128 ... ... 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 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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8 5.94 11.00
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8 5.87 3.00
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8 5.85 9.00
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8 5.81 19.00
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8 5.96 5.00
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8 5.72 7.00
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8 5.80 4.00
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8 5.92 2.00
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8 5.90 5.00
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8 6.02 2.00
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8 5.78 6.00
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8 5.99 4.00
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8 6.06 1.00
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8 5.74 4.00
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8 5.69 6.00
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8 5.67 2.00
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8 5.65 1.00
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8 5.83 2.00
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8 5.71 3.00
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8 5.86 1.00
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9 2.32 23.00
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9 2.25 32.00
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9 2.56 3.00
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9 2.53 6.00
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9 2.18 21.00
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9 2.50 6.00
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9 2.46 10.00
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9 2.20 13.00
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9 2.12 25.00
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9 2.43 17.00
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9 2.39 21.00
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9 2.02 18.00
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9 1.94 10.00
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9 2.34 10.00
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9 2.29 25.00
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9 2.44 2.00
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9 2.38 8.00
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9 2.04 15.00
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9 2.13 5.00
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9 1.97 12.00
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9 2.22 15.00
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9 2.14 16.00
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9 2.48 6.00
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9 2.08 16.00
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9 1.96 7.00
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9 2.10 11.00
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9 2.30 12.00
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9 1.92 10.00
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9 1.87 9.00
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9 2.59 2.00
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9 2.27 10.00
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9 2.36 15.00
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9 1.99 6.00
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9 2.01 5.00
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9 2.24 4.00
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9 2.17 6.00
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10 2.06 6.00
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10 2.41 6.00
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11 1.77 4.00
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11 1.84 7.00
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11 1.89 7.00
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11 1.83 5.00
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11 1.81 6.00
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11 1.73 4.00
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11 1.79 9.00
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12 1.50 4.00
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12 1.37 1.00
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12 1.40 1.00
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12 1.27 3.00
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12 1.65 7.00
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12 1.42 3.00
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12 1.66 1.00
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12 1.35 1.00
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12 1.22 1.00
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12 1.25 1.00
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12 1.12 1.00
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12 1.51 1.00
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14 6.40 1.00
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14 6.35 1.00
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14 6.16 1.00
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14 6.11 1.00
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14 6.27 1.00
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14 6.22 1.00
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15 5.12 3.00
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15 5.15 1.00
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15 4.88 2.00
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15 4.91 2.00
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15 5.08 2.00
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15 4.84 1.00
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16 5.09 1.00
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16 4.96 1.00
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16 4.99 1.00
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16 5.05 1.00
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16 4.95 1.00
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18 1.59 2.00
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18 1.68 2.00
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18 1.62 6.00
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18 1.44 1.00
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18 1.53 1.00
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18 1.75 1.00
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18 1.71 1.00
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18 1.61 1.00
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18 1.56 1.00
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18 1.47 1.00
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19 5.57 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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0 135.43 1.00
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1 31.80 1.00
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2 29.20 1.00
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3 42.60 1.00
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4 152.20 1.00
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5 114.57 1.00
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6 38.56 1.00
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7 134.81 1.00
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-----------------------------------------------------
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Total time ... 0.037 sec (= 0.001 min)
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Time in spin Hamiltonian diagonalization ... 0.020 sec (= 0.000 min)
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------------------------------------------------------------------------------
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