diff --git a/Butadien/p_{0,7}/orca.nmrspec b/Butadien/p_{0,7}/orca.nmrspec
new file mode 100644
index 0000000..a7cb345
--- /dev/null
+++ b/Butadien/p_{0,7}/orca.nmrspec
@@ -0,0 +1,16 @@
+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                             
+1 {0 5} end
+2 {1 4} end
+3 {2 3} end
+4 {6 15} end
+5 {7 8 13 14} end
+6 {9 10 11 12} end
+end                                   #end equiv nucl block
+END                                   #essential end of input
diff --git a/Butadien/p_{0,7}/output b/Butadien/p_{0,7}/output
new file mode 100644
index 0000000..4ddb991
--- /dev/null
+++ b/Butadien/p_{0,7}/output
@@ -0,0 +1,78 @@
+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 16 
+
+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 16 ... ... done.
+Atom 7, diagonalizing spin Hamiltonian of size 64 ... ... done.
+Atom 8, diagonalizing spin Hamiltonian of size 32 ... ... done.
+Atom 9, diagonalizing spin Hamiltonian of size 32 ... ... done.
+Atom 10, diagonalizing spin Hamiltonian of size 32 ... ... done.
+Atom 11, diagonalizing spin Hamiltonian of size 32 ... ... done.
+Atom 12, diagonalizing spin Hamiltonian of size 32 ... ... done.
+Atom 13, diagonalizing spin Hamiltonian of size 64 ... ... done.
+Atom 14, diagonalizing spin Hamiltonian of size 64 ... ... done.
+Atom 15, diagonalizing spin Hamiltonian of size 2 ... ... done.
+
+----------------------------------------------------- 
+ NMR Peaks for atom type 1, ref value  31.1100 ppm : 
+----------------------------------------------------- 
+Atom   shift[ppm]   rel.intensity  
+   6        5.82    4.00 
+   6        5.83    2.00 
+   6        5.80    6.00 
+   6        5.77    4.00 
+   6        5.76    2.00 
+   7        2.17   40.00 
+   7        2.18    8.00 
+   7        2.15   40.00 
+   7        2.13   80.00 
+   7        2.09   84.00 
+   7        2.11   16.00 
+   7        2.07   76.00 
+   7        2.05   40.00 
+   7        2.03   44.00 
+   7        2.01   12.00 
+   9        1.69    8.00 
+   9        1.67   44.00 
+   9        1.65   24.00 
+   9        1.63   72.00 
+   9        1.61   24.00 
+   9        1.59   44.00 
+   9        1.57    8.00 
+  11        1.74    4.00 
+  11        1.70   12.00 
+  11        1.55   12.00 
+  11        1.51    4.00 
+  14        2.20    4.00 
+  14        1.99    4.00 
+
+----------------------------------------------------- 
+ NMR Peaks for atom type 6, ref value 179.7300 ppm : 
+----------------------------------------------------- 
+Atom   shift[ppm]   rel.intensity  
+   0      135.79    4.00 
+   1       31.39    4.00 
+   2       28.19    4.00 
+
+----------------------------------------------------- 
+Total time                               ...      0.012 sec (=   0.000 min)
+Time in spin Hamiltonian diagonalization ...      0.002 sec (=   0.000 min)
+------------------------------------------------------------------------------
+