From e1b05dd47b33517164aab3115ef85f82a59e5184 Mon Sep 17 00:00:00 2001
From: kilian <Kilian.seng@web.de>
Date: Mon, 4 May 2026 11:05:00 +0200
Subject: [PATCH] Dateien nach "Kaffee/xanthine" hochladen

---
 Kaffee/xanthine/orca_opt.xyz  | 17 +++++++++++++++++
 Kaffee/xanthine/orca_sscc.inp |  7 +++++++
 Kaffee/xanthine/orca_trj.xyz  | 34 ++++++++++++++++++++++++++++++++++
 3 files changed, 58 insertions(+)
 create mode 100644 Kaffee/xanthine/orca_opt.xyz
 create mode 100644 Kaffee/xanthine/orca_sscc.inp
 create mode 100644 Kaffee/xanthine/orca_trj.xyz

diff --git a/Kaffee/xanthine/orca_opt.xyz b/Kaffee/xanthine/orca_opt.xyz
new file mode 100644
index 0000000..d7e6d0a
--- /dev/null
+++ b/Kaffee/xanthine/orca_opt.xyz
@@ -0,0 +1,17 @@
+15
+
+  N      1.505777    0.619423   -0.145919
+  C      1.704646   -0.754115   -0.378771
+  N      0.533913   -1.514399   -0.311838
+  C      0.320718    1.342814    0.139977
+  C     -0.801346    0.431476    0.176346
+  C     -0.687989   -0.942091   -0.043179
+  N     -2.147342    0.633908    0.409602
+  C     -2.750368   -0.587953    0.320747
+  N     -1.891594   -1.571856    0.046149
+  H     -3.830493   -0.718699    0.464806
+  O      2.801666   -1.233915   -0.617028
+  O      0.316348    2.556327    0.319089
+  H     -2.577580    1.538471    0.608057
+  H      0.621887   -2.518562   -0.475769
+  H      2.362966    1.177641   -0.194034
diff --git a/Kaffee/xanthine/orca_sscc.inp b/Kaffee/xanthine/orca_sscc.inp
new file mode 100644
index 0000000..631c16e
--- /dev/null
+++ b/Kaffee/xanthine/orca_sscc.inp
@@ -0,0 +1,7 @@
+! PBE pcJ-3 autoaux tightscf  
+
+*xyzfile 0 1 orca_opt.xyz
+
+%eprnmr
+ Nuclei = all H {ssall}
+end
diff --git a/Kaffee/xanthine/orca_trj.xyz b/Kaffee/xanthine/orca_trj.xyz
new file mode 100644
index 0000000..f2d8891
--- /dev/null
+++ b/Kaffee/xanthine/orca_trj.xyz
@@ -0,0 +1,34 @@
+15
+Coordinates from ORCA-job orca E -561.457565070563
+  N       1.505761      0.619438     -0.145979
+  C       1.704680     -0.754135     -0.378643
+  N       0.533976     -1.514460     -0.311407
+  C       0.320743      1.342760      0.140212
+  C      -0.801332      0.431405      0.176572
+  C      -0.687962     -0.942131     -0.043000
+  N      -2.147329      0.633924      0.409738
+  C      -2.750358     -0.587895      0.320608
+  N      -1.891646     -1.571819      0.045907
+  H      -3.830495     -0.718717      0.464538
+  O       2.801627     -1.233906     -0.617192
+  O       0.316222      2.556354      0.318720
+  H      -2.577475      1.538509      0.608288
+  H       0.621866     -2.518529     -0.475930
+  H       2.362930      1.177672     -0.194197
+15
+Coordinates from ORCA-job orca E -561.457565167897
+  N       1.505777      0.619423     -0.145919
+  C       1.704646     -0.754115     -0.378771
+  N       0.533913     -1.514399     -0.311838
+  C       0.320718      1.342814      0.139977
+  C      -0.801346      0.431476      0.176346
+  C      -0.687989     -0.942091     -0.043179
+  N      -2.147342      0.633908      0.409602
+  C      -2.750368     -0.587953      0.320747
+  N      -1.891594     -1.571856      0.046149
+  H      -3.830493     -0.718699      0.464806
+  O       2.801666     -1.233915     -0.617028
+  O       0.316348      2.556327      0.319089
+  H      -2.577580      1.538471      0.608057
+  H       0.621887     -2.518562     -0.475769
+  H       2.362966      1.177641     -0.194034