From 3b634415b5c8641fc84e64f32bcbc9435ccdb3f7 Mon Sep 17 00:00:00 2001 From: kilian Date: Mon, 4 May 2026 11:02:21 +0200 Subject: [PATCH] =?UTF-8?q?Kaffee/xanthine/output=5F100=5Fnoref=20gel?= =?UTF-8?q?=C3=B6scht?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- Kaffee/xanthine/output_100_noref | 73 -------------------------------- 1 file changed, 73 deletions(-) delete mode 100644 Kaffee/xanthine/output_100_noref diff --git a/Kaffee/xanthine/output_100_noref b/Kaffee/xanthine/output_100_noref deleted file mode 100644 index a1c9279..0000000 --- a/Kaffee/xanthine/output_100_noref +++ /dev/null @@ -1,73 +0,0 @@ -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 : 100.00 MHz - Corresponding spectrometer fieldstrength : 2.35 Tesla - Lines coalesce below 1.0000 Hz difference - Printlevel : 0 NAtoms 15 - -Atom 0, diagonalizing spin Hamiltonian of size 3 ... ... done. -Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. -Atom 2, diagonalizing spin Hamiltonian of size 3 ... ... 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 3 ... ... done. -Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. -Atom 8, diagonalizing spin Hamiltonian of size 3 ... ... done. -Atom 9, diagonalizing spin Hamiltonian of size 4 ... ... done. -Atom 10, diagonalizing spin Hamiltonian of size 6 ... ... done. -Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done. -Atom 12, diagonalizing spin Hamiltonian of size 4 ... ... done. -Atom 13, diagonalizing spin Hamiltonian of size 4 ... ... done. -Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... done. - ------------------------------------------------------ - NMR Peaks for atom type 1, ref value 24.1421 ppm : ------------------------------------------------------ -Atom shift[ppm] rel.intensity - 9 0.34 1.00 - 9 0.33 1.00 - 12 1.83 1.00 - 12 1.82 1.00 - 13 0.11 1.00 - 13 0.08 1.00 - 14 0.01 1.00 - 14 -0.01 1.00 - ------------------------------------------------------ - NMR Peaks for atom type 6, ref value 67.1620 ppm : ------------------------------------------------------ -Atom shift[ppm] rel.intensity - 1 38.46 1.00 - 3 43.07 1.00 - 4 0.00 1.00 - 5 40.30 1.00 - 7 26.04 1.00 - ------------------------------------------------------ - NMR Peaks for atom type 7, ref value 112.4775 ppm : ------------------------------------------------------ -Atom shift[ppm] rel.intensity - 0 37.74 2.00 - 2 0.00 2.00 - 6 23.79 2.00 - 8 122.24 2.00 - ------------------------------------------------------ - NMR Peaks for atom type 8, ref value 7.7404 ppm : ------------------------------------------------------ -Atom shift[ppm] rel.intensity - 10 -0.00 5.00 - 11 56.69 5.00 - ------------------------------------------------------ -Total time ... 0.141 sec (= 0.002 min) -Time in spin Hamiltonian diagonalization ... 0.001 sec (= 0.000 min) ------------------------------------------------------------------------------- -