Dateien nach "Vanilla/3,4-Dihydroxybenzaldehyd" hochladen

Vanilla/3,4-Dihydroxybenzaldehyd/orca.inp

@@ -1,5 +1,5 @@
 !PBE D4 DEF2-SVP OPT
 
-%PAL NPROCS 4 END
+%PAL NPROCS 10 END
 
 * xyzfile 0 1 orca.xyz

Vanilla/3,4-Dihydroxybenzaldehyd/orca_nmr.inp

@@ -1,5 +1,5 @@
-!TPSS pcSseg-3 autoaux tightscf NMR
+!TPSS pcSseg-3 autoaux tightscf NMR  
 
-%PAL NPROCS 4 END
+%PAL NPROCS 10 END
 
 *xyzfile 0 1 orca_opt.xyz

Vanilla/3,4-Dihydroxybenzaldehyd/orca_sscc.inp

@@ -1,9 +1,9 @@
-!PBE pcJ-3 autoaux tightscf
+! PBE pcJ-3 autoaux tightscf  
-
-%PAL NPROCS 4 END
 
 *xyzfile 0 1 orca_opt.xyz
 
+%PAL NPROCS 10 END
+
 %eprnmr
  Nuclei = all H {ssall}
 end

Vanilla/3,4-Dihydroxybenzaldehyd/output

@@ -0,0 +1,73 @@
+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 6 ... ... 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 6 ... ... 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 6 ... ... done.
+Atom 10, diagonalizing spin Hamiltonian of size 2 ... ... done.
+Atom 11, diagonalizing spin Hamiltonian of size 4 ... ... done.
+Atom 12, diagonalizing spin Hamiltonian of size 8 ... ... done.
+Atom 13, diagonalizing spin Hamiltonian of size 2 ... ... done.
+Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... 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  
+  10        6.31    1.00 
+  11        6.94    1.00 
+  11        6.84    1.00 
+  12        7.23    1.00 
+  12        7.12    1.00 
+  12        7.20    1.00 
+  12        7.10    1.00 
+  13        9.86    1.00 
+  14        7.39    1.00 
+  14        7.37    1.00 
+  15        4.43    1.00 
+
+----------------------------------------------------- 
+ NMR Peaks for atom type 6, ref value 179.7300 ppm : 
+----------------------------------------------------- 
+Atom   shift[ppm]   rel.intensity  
+   1      158.08    1.00 
+   2      117.79    1.00 
+   3      133.40    1.00 
+   4      134.66    1.00 
+   5      191.41    1.00 
+   7      113.10    1.00 
+   8      149.32    1.00 
+
+----------------------------------------------------- 
+ NMR Peaks for atom type 8, ref value 220.6675 ppm : 
+----------------------------------------------------- 
+Atom   shift[ppm]   rel.intensity  
+   0       22.62    5.00 
+   6      492.82    5.00 
+   9        0.00    5.00 
+
+----------------------------------------------------- 
+Total time                               ...      0.014 sec (=   0.000 min)
+Time in spin Hamiltonian diagonalization ...      0.002 sec (=   0.000 min)
+------------------------------------------------------------------------------
+