Dateien nach "Butadien/p_{0,16}" 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 7} end
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2 {1 6} end
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3 {2 5} end
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4 {3 4} end
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5 {8 9} end
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6 {10 18} end
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7 {11 19} end
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8 {12 17} end
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9 {13 16} end
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10 {14 15} end
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11 {20 23} end
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12 {21 22} 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 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 1024 ... ... done.
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Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... done.
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Atom 15, diagonalizing spin Hamiltonian of size 4 ... ... done.
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Atom 16, diagonalizing spin Hamiltonian of size 2048 ... ... 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 128 ... ... done.
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Atom 20, diagonalizing spin Hamiltonian of size 16 ... ... done.
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Atom 21, diagonalizing spin Hamiltonian of size 16 ... ... 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 5.16 32.00
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10 5.13 48.00
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10 5.19 10.00
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10 5.06 26.00
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10 5.02 42.00
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10 5.09 40.00
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10 5.14 8.00
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10 5.11 14.00
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10 5.04 20.00
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10 5.00 26.00
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11 4.96 4.00
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11 4.91 16.00
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11 4.93 12.00
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11 4.88 10.00
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12 6.57 8.00
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12 6.54 12.00
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12 6.51 8.00
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12 6.48 20.00
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12 6.45 16.00
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12 6.50 6.00
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12 6.41 12.00
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12 6.38 20.00
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12 6.42 10.00
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12 6.39 4.00
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12 6.33 8.00
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12 6.35 14.00
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12 6.29 12.00
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12 6.32 4.00
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12 6.26 8.00
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13 2.93 148.00
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13 2.96 76.00
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13 2.91 226.00
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13 2.89 282.00
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13 2.98 24.00
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13 2.99 12.00
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13 2.87 346.00
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13 2.85 406.00
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13 2.82 396.00
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13 2.80 374.00
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13 2.78 288.00
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13 2.75 216.00
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13 2.73 152.00
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13 2.71 70.00
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13 2.69 40.00
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13 2.67 12.00
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14 5.96 4.00
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14 5.99 4.00
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16 3.01 2.00
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16 2.65 2.00
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17 6.67 2.00
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17 6.65 4.00
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17 6.63 2.00
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17 6.60 2.00
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17 6.56 4.00
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17 6.28 4.00
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17 6.24 2.00
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17 6.21 2.00
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17 6.46 2.00
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17 6.19 4.00
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17 6.17 2.00
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18 5.21 2.00
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18 4.98 6.00
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19 4.95 2.00
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19 4.87 2.00
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20 1.97 12.00
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20 1.92 12.00
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20 1.88 4.00
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20 2.07 4.00
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20 2.03 12.00
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20 1.98 4.00
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21 1.36 4.00
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21 1.29 8.00
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21 1.23 4.00
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21 1.41 4.00
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21 1.34 8.00
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21 1.28 4.00
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22 1.31 2.00
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22 1.24 4.00
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22 1.17 2.00
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22 1.46 2.00
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22 1.40 4.00
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22 1.33 2.00
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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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0 116.08 4.00
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1 150.56 4.00
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2 44.33 4.00
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3 140.69 4.00
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8 26.35 4.00
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-----------------------------------------------------
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Total time ... 1.331 sec (= 0.022 min)
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Time in spin Hamiltonian diagonalization ... 1.203 sec (= 0.020 min)
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------------------------------------------------------------------------------
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