diff --git a/Butadien/p_{0,5}/orca.nmrspec b/Butadien/p_{0,5}/orca.nmrspec new file mode 100644 index 0000000..1077163 --- /dev/null +++ b/Butadien/p_{0,5}/orca.nmrspec @@ -0,0 +1,11 @@ +NMRShieldingFile = "orca_nmr" #property file for shieldings +NMRCouplingFile = "orca_sscc" #property file for couplings +NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400) +PrintLevel = 0 #PrintLevel for debugging info +NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1) +NMRREF[1] 31.11 #31.77 +NMRREF[6] 179.73 #188.10 +#NMREquiv + +#end #end equiv nucl block +END #essential end of input diff --git a/Butadien/p_{0,5}/output b/Butadien/p_{0,5}/output new file mode 100644 index 0000000..591e25a --- /dev/null +++ b/Butadien/p_{0,5}/output @@ -0,0 +1,175 @@ +Reading the GBW file orca_nmr.gbw ... ... done. +Reading the input file orca.nmrspec ... ... done. +--------------------------------------------------------------------------- +NMR Spectrum simulated based on computed shieldings and coupling constants +--------------------------------------------------------------------------- + + NMR Shielding File: orca_nmr.property.txt + NMR Couplings File: orca_sscc.property.txt + Simulated spectrometer frequency : 80.00 MHz + Corresponding spectrometer fieldstrength : 1.88 Tesla + User-defined shielding reference value for nuclei of type 1 : 31.110000 ppm + User-defined shielding reference value for nuclei of type 6 : 179.730000 ppm + Lines coalesce below 1.0000 Hz difference + Printlevel : 0 NAtoms 24 + +Atom 0, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 2, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 6, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 256 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 19, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 20, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 21, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 22, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 23, diagonalizing spin Hamiltonian of size 64 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 5.94 10.00 + 10 5.85 10.00 + 10 5.87 7.00 + 10 5.82 19.00 + 10 5.72 7.00 + 10 5.80 4.00 + 10 5.97 4.00 + 10 5.96 1.00 + 10 5.75 6.00 + 10 5.99 3.00 + 10 5.90 5.00 + 10 5.92 2.00 + 10 5.78 5.00 + 10 6.02 2.00 + 10 5.83 2.00 + 10 6.06 2.00 + 10 5.69 6.00 + 10 5.67 2.00 + 10 5.62 1.00 + 10 5.71 2.00 + 10 5.65 1.00 + 11 2.17 13.00 + 11 2.07 16.00 + 11 2.40 17.00 + 11 2.36 20.00 + 11 1.98 17.00 + 11 2.30 17.00 + 11 2.27 15.00 + 11 2.14 17.00 + 11 2.04 20.00 + 11 2.32 12.00 + 11 2.38 15.00 + 11 2.22 19.00 + 11 2.12 11.00 + 11 2.25 9.00 + 11 2.19 17.00 + 11 2.42 12.00 + 11 2.10 9.00 + 11 2.01 11.00 + 11 2.24 4.00 + 11 2.15 4.00 + 11 2.28 12.00 + 12 2.34 6.00 + 12 2.57 4.00 + 12 2.54 9.00 + 12 2.44 6.00 + 12 2.51 8.00 + 12 2.47 10.00 + 12 2.02 5.00 + 12 2.21 1.00 + 12 1.90 13.00 + 12 2.46 4.00 + 12 2.06 2.00 + 12 1.99 3.00 + 12 1.95 10.00 + 12 1.94 6.00 + 12 2.60 4.00 + 12 2.08 1.00 + 13 1.53 3.00 + 13 1.44 1.00 + 13 1.40 1.00 + 13 1.31 3.00 + 13 1.68 5.00 + 13 1.70 3.00 + 13 1.45 3.00 + 13 1.38 1.00 + 13 1.28 1.00 + 13 1.25 1.00 + 13 1.15 1.00 + 13 1.54 1.00 + 14 1.92 5.00 + 14 1.88 5.00 + 14 1.87 5.00 + 14 1.85 7.00 + 14 1.84 5.00 + 14 1.81 7.00 + 15 2.59 1.00 + 15 2.52 1.00 + 17 6.27 1.00 + 17 6.29 2.00 + 17 6.07 1.00 + 17 6.10 1.00 + 17 6.15 2.00 + 18 6.66 1.00 + 18 6.51 1.00 + 18 6.44 1.00 + 18 6.53 1.00 + 18 6.38 1.00 + 18 6.31 1.00 + 18 6.17 1.00 + 19 5.22 1.00 + 19 5.00 2.00 + 19 5.18 1.00 + 19 4.96 1.00 + 20 5.05 1.00 + 20 4.92 1.00 + 20 4.88 1.00 + 21 1.79 2.00 + 21 1.61 3.00 + 21 1.67 3.00 + 21 1.64 5.00 + 21 1.60 2.00 + 21 1.51 1.00 + 21 1.56 2.00 + 21 1.75 3.00 + 21 1.78 1.00 + 21 1.73 1.00 + 21 1.58 1.00 + 21 1.50 1.00 + 23 5.73 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 135.39 1.00 + 1 31.78 1.00 + 2 30.01 1.00 + 3 42.13 1.00 + 4 147.99 1.00 + 5 133.91 1.00 + 6 144.86 1.00 + 7 118.59 1.00 + 8 38.62 1.00 + 9 134.73 1.00 + +----------------------------------------------------- +Total time ... 0.084 sec (= 0.001 min) +Time in spin Hamiltonian diagonalization ... 0.040 sec (= 0.001 min) +------------------------------------------------------------------------------ +