Dateien nach "Butadien/p_{0,8}" hochladen
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NMRShieldingFile = "orca_nmr" #property file for shieldings
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NMRCouplingFile = "orca_sscc" #property file for couplings
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NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400)
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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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1 {0 9} end
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2 {1 8} end
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3 {2 7} end
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4 {3 6} end
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5 {4 5} end
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6 {10 23} end
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7 {11 22} end
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8 {12 21} end
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9 {13 20} end
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10 {14 18} end
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11 {15 19} end
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12 {16 17} end
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end #end equiv nucl block
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END #essential end of input
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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 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 16 ... ... done.
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Atom 11, diagonalizing spin Hamiltonian of size 16 ... ... done.
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Atom 12, diagonalizing spin Hamiltonian of size 128 ... ... done.
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Atom 13, diagonalizing spin Hamiltonian of size 128 ... ... 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 8 ... ... done.
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Atom 17, diagonalizing spin Hamiltonian of size 8 ... ... 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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Atom 20, diagonalizing spin Hamiltonian of size 128 ... ... 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 32 ... ... done.
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Atom 23, 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 8.00
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10 5.14 10.00
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10 5.08 8.00
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10 5.04 14.00
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10 5.11 10.00
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10 5.00 6.00
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11 5.27 4.00
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11 5.21 2.00
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11 5.25 4.00
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11 5.19 2.00
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11 5.02 2.00
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12 6.04 6.00
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12 6.00 2.00
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12 5.98 16.00
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12 5.94 10.00
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12 6.03 8.00
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12 5.97 10.00
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12 5.93 10.00
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12 5.91 26.00
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12 5.87 22.00
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12 5.89 8.00
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12 5.85 18.00
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12 5.83 18.00
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12 5.82 12.00
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12 5.79 32.00
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12 5.75 22.00
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12 5.78 10.00
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12 5.74 8.00
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12 5.73 2.00
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12 5.69 6.00
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12 5.71 8.00
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12 5.67 2.00
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13 2.46 6.00
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13 2.44 6.00
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13 2.43 10.00
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13 2.40 22.00
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13 2.39 16.00
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13 2.38 14.00
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13 2.36 26.00
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13 2.34 26.00
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13 2.32 20.00
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13 2.30 38.00
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13 2.28 22.00
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13 2.27 20.00
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13 2.25 38.00
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13 2.31 10.00
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13 2.23 24.00
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13 2.21 18.00
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13 2.19 20.00
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14 2.14 20.00
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14 2.13 8.00
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14 2.16 24.00
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14 2.09 16.00
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14 2.08 6.00
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14 2.11 10.00
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14 2.06 10.00
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14 2.04 8.00
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15 1.87 8.00
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15 1.83 6.00
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15 1.89 12.00
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15 1.91 12.00
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15 2.00 16.00
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15 1.97 4.00
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15 2.02 12.00
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15 1.80 8.00
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15 1.76 4.00
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15 1.82 8.00
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15 1.93 2.00
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15 1.95 6.00
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18 2.03 2.00
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18 1.98 2.00
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19 1.70 2.00
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20 2.49 2.00
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21 6.13 2.00
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21 6.09 4.00
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21 5.66 2.00
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21 6.07 2.00
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21 5.63 4.00
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21 5.59 2.00
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22 5.29 2.00
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22 5.06 4.00
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22 5.24 2.00
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22 5.16 8.00
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22 5.13 4.00
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23 5.09 6.00
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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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0 119.30 4.00
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1 151.13 4.00
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2 46.76 4.00
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3 39.99 4.00
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4 134.37 4.00
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-----------------------------------------------------
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Total time ... 0.027 sec (= 0.000 min)
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Time in spin Hamiltonian diagonalization ... 0.008 sec (= 0.000 min)
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------------------------------------------------------------------------------
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