diff --git a/Butadien/p_{0,6}/orca.nmrspec b/Butadien/p_{0,6}/orca.nmrspec new file mode 100644 index 0000000..1077163 --- /dev/null +++ b/Butadien/p_{0,6}/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_{0,6}/output b/Butadien/p_{0,6}/output new file mode 100644 index 0000000..6f67cc4 --- /dev/null +++ b/Butadien/p_{0,6}/output @@ -0,0 +1,188 @@ +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 20 + +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 8 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 256 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 256 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 19, diagonalizing spin Hamiltonian of size 32 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 8 5.06 1.00 + 8 5.01 1.00 + 8 4.93 1.00 + 8 4.88 1.00 + 9 5.18 1.00 + 9 5.13 1.00 + 9 4.96 1.00 + 9 4.91 1.00 + 10 5.82 5.00 + 10 5.70 2.00 + 10 5.60 4.00 + 10 5.48 7.00 + 10 5.57 2.00 + 10 5.35 1.00 + 11 3.03 2.00 + 11 2.90 8.00 + 11 3.01 3.00 + 11 2.87 9.00 + 11 3.07 1.00 + 11 2.93 7.00 + 11 2.97 4.00 + 11 2.84 9.00 + 11 2.81 11.00 + 11 2.95 3.00 + 11 2.99 2.00 + 11 2.86 5.00 + 11 2.92 2.00 + 11 2.78 11.00 + 11 2.76 11.00 + 11 2.82 1.00 + 11 2.73 8.00 + 11 2.71 8.00 + 11 2.68 7.00 + 11 2.80 1.00 + 11 2.65 5.00 + 11 2.62 4.00 + 11 2.66 1.00 + 11 2.60 2.00 + 11 2.57 2.00 + 11 2.55 1.00 + 12 5.62 4.00 + 12 5.59 1.00 + 12 5.46 1.00 + 12 5.65 4.00 + 12 5.52 3.00 + 12 5.50 4.00 + 12 5.51 1.00 + 12 5.68 1.00 + 12 5.55 1.00 + 12 5.44 1.00 + 12 5.64 2.00 + 13 5.96 2.00 + 13 6.00 1.00 + 13 5.87 2.00 + 13 5.93 2.00 + 13 5.80 4.00 + 13 5.90 4.00 + 13 5.76 4.00 + 13 5.73 1.00 + 13 5.95 1.00 + 13 5.98 1.00 + 13 5.85 2.00 + 13 6.05 1.00 + 13 5.78 1.00 + 13 5.88 1.00 + 13 5.72 1.00 + 14 2.16 12.00 + 14 2.09 13.00 + 14 2.20 11.00 + 14 2.13 14.00 + 14 2.06 10.00 + 14 2.39 2.00 + 14 2.32 4.00 + 14 2.43 1.00 + 14 2.36 3.00 + 14 2.29 4.00 + 14 2.03 8.00 + 14 1.99 8.00 + 14 2.26 4.00 + 14 2.22 7.00 + 14 1.97 10.00 + 14 1.93 14.00 + 14 1.86 16.00 + 14 1.80 16.00 + 14 1.83 16.00 + 14 1.90 14.00 + 15 1.95 6.00 + 15 2.02 4.00 + 15 1.88 8.00 + 15 2.18 5.00 + 15 2.25 1.00 + 15 2.11 5.00 + 15 1.91 1.00 + 15 2.08 3.00 + 15 1.85 6.00 + 15 2.05 1.00 + 15 2.15 3.00 + 15 1.79 7.00 + 15 1.75 13.00 + 15 1.98 1.00 + 16 1.73 7.00 + 16 1.72 9.00 + 16 1.70 12.00 + 16 1.77 3.00 + 16 1.68 6.00 + 16 1.67 6.00 + 16 1.64 13.00 + 16 1.62 9.00 + 16 1.56 8.00 + 16 1.54 3.00 + 17 1.49 3.00 + 17 1.60 7.00 + 17 1.43 3.00 + 17 1.81 3.00 + 17 1.40 2.00 + 17 1.45 2.00 + 17 1.32 3.00 + 17 1.48 1.00 + 17 1.37 2.00 + 17 1.24 3.00 + 17 1.52 2.00 + 18 1.65 1.00 + 18 1.58 1.00 + 19 1.20 3.00 + 19 1.07 1.00 + 19 1.17 1.00 + 19 1.02 1.00 + 19 1.36 1.00 + 19 1.41 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 117.64 1.00 + 1 152.55 1.00 + 2 50.21 1.00 + 3 138.81 1.00 + 4 135.87 1.00 + 5 31.05 1.00 + 6 27.64 1.00 + 7 35.53 1.00 + +----------------------------------------------------- +Total time ... 0.034 sec (= 0.001 min) +Time in spin Hamiltonian diagonalization ... 0.019 sec (= 0.000 min) +------------------------------------------------------------------------------ +