diff --git a/README.md b/README.md
index f291ae7..66cc12d 100644
--- a/README.md
+++ b/README.md
@@ -56,6 +56,9 @@ Identify bond formation/breaking, angle changes, and dihedral rotations from vib
 ### From pypi
 ```bash
 pip install graphrc
+
+# With optional dependencies for running threshold tuning plot
+pip install graphrc[examples]
 ```
 
 ### From Source (*up-to-date*)
@@ -74,8 +77,8 @@ pip install git+https://github.com/aligfellow/graphRC.git
 - `xyzgraph` - Molecular graph construction (does the graph analysis)
 - `cclib` - Parsing Gaussian/ORCA output
 
-**Optional**:
-- ORCA with `orca_pltvib` in PATH
+**Optional:**
+- `matplotlib` and `seaborn` - Plotting for example scripts (`pip install graphrc[examples]`)
 
 ---
 
@@ -502,8 +505,6 @@ output options:
   --displacement-scale DISPLACEMENT_SCALE, -ds DISPLACEMENT_SCALE
                         Displacement level (1-4, ~0.2-0.8 amplitude) (default: 1)
   --no-save             Do not save trajectory to disk (keep in memory only)
-  --orca-path ORCA_PATH
-                        Path to ORCA executable directory
 ```
 
 
@@ -584,9 +585,6 @@ graphrc input.xyz -sd -ds 2
 
 # Don't save trajectory to disk
 graphrc input.xyz --no-save
-
-# Specify ORCA path
-graphrc input.out --orca-path /bin/orca
 ```
 
 ### Complete Example
@@ -612,13 +610,9 @@ For example:
 from graphrc import run_vib_analysis
 
 xyz_trj = 'data/bimp.v000.xyz'
-# ORCA_PATH = os.system('which orca')
-# ORCA_PATH = '/path/to/orca'
-
 # Basic analysis
 results = run_vib_analysis(
         input_file=xyz_trj,
-        # orca_pltvib_path=ORCA_PATH
     )
 
 vib = results['vibrational']
@@ -801,7 +795,7 @@ Detailed validation results are written to `examples/threshold_optimization.txt`
 
 **Supported Inputs:**
 - XYZ trajectory (`.xyz`) - direct read
-- ORCA output (`.out`) - via cclib or orca_pltvib
+- ORCA output (`.out`) - parsed directly from output file
 - Gaussian (`.log`) - via cclib
 
 **XYZ Format:**
diff --git a/examples/data/cpa.v000.xyz b/examples/data/cpa.v000.xyz
index aec0af8..68eb15a 100644
--- a/examples/data/cpa.v000.xyz
+++ b/examples/data/cpa.v000.xyz
@@ -1,5 +1,5 @@
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+H -1.655024 1.971119 -3.438851
+C -3.667026 2.594626 -0.699485
+H -4.058847 2.366425 -2.821961
+H -2.992688 3.191207 -0.076141
+H -4.678724 2.974039 -0.533624
+H -3.498591 1.055550 0.836553
+C -6.197988 -0.015172 0.965102
+C -7.442871 0.489256 0.566492
+C -5.980041 -0.241098 2.329578
+C -8.437186 0.736902 1.493405
+H -7.626719 0.674347 -0.482203
+C -6.975257 0.014653 3.253872
+H -5.014260 -0.590771 2.660907
+C -8.206227 0.502234 2.840632
+H -9.392561 1.120218 1.167482
+H -6.788715 -0.159875 4.303064
+H -8.979472 0.704940 3.566186
+H -3.071090 3.780487 -2.409316
diff --git a/examples/data/sn2.v000.xyz b/examples/data/sn2.v000.xyz
index 4252085..2fad99b 100644
--- a/examples/data/sn2.v000.xyz
+++ b/examples/data/sn2.v000.xyz
@@ -1,5 +1,5 @@
 6
-Mode 0 Frame: * (null), Energy   -1000.0000000
+Mode: 0, Frequency: -329.02 cm**-1, Amplitude: 0.00
 C -1.328840 -1.572512 -0.012251
 H -1.345602 -2.523660 0.477584
 H -2.217766 -0.978721 -0.058313
@@ -7,154 +7,154 @@ H -0.423155 -1.215159 -0.456022
 F -0.901026 -0.817147 1.469129
 Cl -1.815325 -2.431478 -1.696818
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-F -0.860204 -0.744336 1.611262
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-H -0.411337 -1.192023 -0.407123
-F -0.885193 -0.788907 1.524256
-Cl -1.808698 -2.419644 -1.673729
-6
-Mode 0 Frame: * Frequency(6) -329.0200
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 Cl -1.815325 -2.431478 -1.696818
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+6
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+Cl -1.826987 -2.452304 -1.737452
+6
+Mode: 0, Frequency: -329.02 cm**-1, Amplitude: 0.60
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+6
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+6
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+6
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+6
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+F -0.942823 -0.891696 1.323604
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+6
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+H -1.370269 -2.569986 0.395674
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+H -0.443953 -1.255875 -0.542078
+F -0.928890 -0.866846 1.372113
+Cl -1.826987 -2.452304 -1.737452
+6
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+C -1.286492 -1.497153 0.135034
+H -1.357935 -2.546823 0.436629
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diff --git a/examples/example.ipynb b/examples/example.ipynb
index 2bb1df9..27198f1 100644
--- a/examples/example.ipynb
+++ b/examples/example.ipynb
@@ -10,7 +10,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 1,
    "id": "3cc44e39",
    "metadata": {},
    "outputs": [
@@ -28,9 +28,6 @@
     "\n",
     "vib_trj_dihedral = \"data/dihedral.v000.xyz\"\n",
     "\n",
-    "# ORCA_PATH = os.system('which orca')\n",
-    "# ORCA_PATH = '/path/to/orca'\n",
-    "\n",
     "results = run_vib_analysis(\n",
     "    input_file=vib_trj_dihedral,\n",
     "    # bond_tolerance=1.5,\n",
@@ -39,7 +36,6 @@
     "    # bond_threshold=0.5,\n",
     "    # angle_threshold=10.0,\n",
     "    # dihedral_threshold=20.0,\n",
-    "    # orca_pltvib_path=ORCA_PATH,\n",
     ")\n",
     "vib = results[\"vibrational\"]\n",
     "# print the results that have entries (dont print empty results)\n",
@@ -68,7 +64,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 2,
    "id": "85206b69",
    "metadata": {},
    "outputs": [
@@ -83,12 +79,12 @@
       "================================================================================\n",
       "\n",
       "Version:        graphRC v1.3.5\n",
-      "Dependency:     xyzgraph v1.4.8\n",
+      "Dependency:     xyzgraph v1.6.1\n",
       "Citations:   1) A. S. Goodfellow, graphRC: Internal Coordinate Analysis of\n",
       "                Vibrational Modes, v1.3.5, 2025,\n",
       "                https://github.com/aligfellow/graphRC.git.\n",
       "             2) A. S. Goodfellow, xyzgraph: Molecular Graph Construction from\n",
-      "                Cartesian Coordinates, v1.4.8, 2025,\n",
+      "                Cartesian Coordinates, v1.6.1, 2025,\n",
       "                https://github.com/aligfellow/xyzgraph.git.\n",
       "Input:          spiro-ts1.log\n",
       "\n",
@@ -136,7 +132,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 3,
    "id": "147a0c8a",
    "metadata": {},
    "outputs": [
@@ -168,7 +164,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 5,
    "id": "e7a7dfdb",
    "metadata": {},
    "outputs": [
@@ -181,7 +177,7 @@
     }
    ],
    "source": [
-    "from graphRC import run_vib_analysis\n",
+    "from graphrc import run_vib_analysis\n",
     "\n",
     "orca_out = \"data/sn2_large.v000.xyz\"\n",
     "\n",
diff --git a/examples/threshold_optimization.txt b/examples/threshold_optimization.txt
index 6839125..36a2f63 100644
--- a/examples/threshold_optimization.txt
+++ b/examples/threshold_optimization.txt
@@ -1,11 +1,11 @@
 ======================================================================
 BOND THRESHOLD VALIDATION
-Generated: 2025-12-09 17:24:32
+Generated: 2026-03-08 12:28:56
 ======================================================================
 
 Software Versions:
 	graphRC version: v1.3.5
-	xyzgraph version: v1.4.8
+	xyzgraph version: v1.4.9
 
 Test systems: 15
 Systems: ambh, atrop, bimp, cpa, cycl, dihedral, mn-h2, mn-hy, ru-co-nuc, ru-co, sn2, sn2_large, spiro-ts1, spiro-ts2, thia-ma
@@ -21,10 +21,10 @@ Testing bond_threshold = 0.10
       Expected Bonds: (10, 14) [C-C], (11, 12) [O-C]
       Detected Bonds: (0, 83) [O-H], (1, 10) [C-C], (10, 11) [C-O], (10, 14) [C-C], (11, 12) [O-C], (12, 13) [C-C], (13, 14) [C-C]
       Extra Bonds: (0, 83) [O-H], (1, 10) [C-C], (10, 11) [C-O], (12, 13) [C-C], (13, 14) [C-C]
-  ✗ cpa: Bonds: Expected=3, Detected=5, Missing=0, Extra=2
+  ✗ cpa: Bonds: Expected=3, Detected=8, Missing=0, Extra=5
       Expected Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C]
-      Detected Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 71) [C-C], (70, 74) [C-C], (73, 74) [C-C]
-      Extra Bonds: (70, 71) [C-C], (73, 74) [C-C]
+      Detected Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 71) [C-C], (70, 74) [C-C], (71, 81) [C-O], (72, 73) [C-C], (72, 75) [C-O], (73, 74) [C-C]
+      Extra Bonds: (70, 71) [C-C], (71, 81) [C-O], (72, 73) [C-C], (72, 75) [C-O], (73, 74) [C-C]
   ✗ cycl: Bonds: Expected=1, Detected=4, Missing=0, Extra=3
       Expected Bonds: (2, 6) [C-N]
       Detected Bonds: (1, 6) [C-N], (2, 6) [C-N], (2, 20) [C-O], (2, 41) [C-N]
@@ -62,8 +62,8 @@ Testing bond_threshold = 0.10
 
   Statistics:
     Detection Rate: 29/29 bonds (100.0%)
-    False Positives: 26 bonds (47.3%)
-    F1 Score: 69.0%
+    False Positives: 29 bonds (50.0%)
+    F1 Score: 66.7%
     Perfect Detection: 7/15 systems (46.7%)
 
 ======================================================================
@@ -77,8 +77,10 @@ Testing bond_threshold = 0.15
       Expected Bonds: (10, 14) [C-C], (11, 12) [O-C]
       Detected Bonds: (0, 83) [O-H], (1, 10) [C-C], (10, 11) [C-O], (10, 14) [C-C], (11, 12) [O-C], (12, 13) [C-C], (13, 14) [C-C]
       Extra Bonds: (0, 83) [O-H], (1, 10) [C-C], (10, 11) [C-O], (12, 13) [C-C], (13, 14) [C-C]
-  ✓ cpa: Bonds=3, Dihedrals=0
-      Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C]
+  ✗ cpa: Bonds: Expected=3, Detected=5, Missing=0, Extra=2
+      Expected Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C]
+      Detected Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 71) [C-C], (70, 74) [C-C], (73, 74) [C-C]
+      Extra Bonds: (70, 71) [C-C], (73, 74) [C-C]
   ✗ cycl: Bonds: Expected=1, Detected=2, Missing=0, Extra=1
       Expected Bonds: (2, 6) [C-N]
       Detected Bonds: (2, 6) [C-N], (2, 41) [C-N]
@@ -116,9 +118,9 @@ Testing bond_threshold = 0.15
 
   Statistics:
     Detection Rate: 29/29 bonds (100.0%)
-    False Positives: 14 bonds (32.6%)
-    F1 Score: 80.6%
-    Perfect Detection: 8/15 systems (53.3%)
+    False Positives: 16 bonds (35.6%)
+    F1 Score: 78.4%
+    Perfect Detection: 7/15 systems (46.7%)
 
 ======================================================================
 Testing bond_threshold = 0.20
@@ -357,10 +359,8 @@ Testing bond_threshold = 0.45
       Expected Bonds: (10, 14) [C-C], (11, 12) [O-C]
       Detected Bonds: (11, 12) [O-C]
       Missing Bonds: (10, 14) [C-C]
-  ✗ cpa: Bonds: Expected=3, Detected=1, Missing=2, Extra=0
-      Expected Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C]
-      Detected Bonds: (70, 74) [C-C]
-      Missing Bonds: (23, 35) [O-H], (35, 75) [H-O]
+  ✓ cpa: Bonds=3, Dihedrals=0
+      Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C]
   ✓ cycl: Bonds=1, Dihedrals=0
       Bonds: (2, 6) [C-N]
   ✓ dihedral: Bonds=0, Dihedrals=1
@@ -387,10 +387,10 @@ Testing bond_threshold = 0.45
       Dihedrals: (48, 64, 65, 67), (50, 49, 51, 52)
 
   Statistics:
-    Detection Rate: 26/29 bonds (89.7%)
+    Detection Rate: 28/29 bonds (96.6%)
     False Positives: 0 bonds (0.0%)
-    F1 Score: 94.5%
-    Perfect Detection: 13/15 systems (86.7%)
+    F1 Score: 98.2%
+    Perfect Detection: 14/15 systems (93.3%)
 
 ======================================================================
 Testing bond_threshold = 0.50
@@ -403,10 +403,8 @@ Testing bond_threshold = 0.50
       Expected Bonds: (10, 14) [C-C], (11, 12) [O-C]
       Detected Bonds: (11, 12) [O-C]
       Missing Bonds: (10, 14) [C-C]
-  ✗ cpa: Bonds: Expected=3, Detected=1, Missing=2, Extra=0
-      Expected Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C]
-      Detected Bonds: (70, 74) [C-C]
-      Missing Bonds: (23, 35) [O-H], (35, 75) [H-O]
+  ✓ cpa: Bonds=3, Dihedrals=0
+      Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C]
   ✓ cycl: Bonds=1, Dihedrals=0
       Bonds: (2, 6) [C-N]
   ✓ dihedral: Bonds=0, Dihedrals=1
@@ -435,10 +433,10 @@ Testing bond_threshold = 0.50
       Dihedrals: (48, 64, 65, 67), (50, 49, 51, 52)
 
   Statistics:
-    Detection Rate: 25/29 bonds (86.2%)
+    Detection Rate: 27/29 bonds (93.1%)
     False Positives: 0 bonds (0.0%)
-    F1 Score: 92.6%
-    Perfect Detection: 12/15 systems (80.0%)
+    F1 Score: 96.4%
+    Perfect Detection: 13/15 systems (86.7%)
 
 ======================================================================
 Testing bond_threshold = 0.55
@@ -451,10 +449,8 @@ Testing bond_threshold = 0.55
       Expected Bonds: (10, 14) [C-C], (11, 12) [O-C]
       Detected Bonds: (11, 12) [O-C]
       Missing Bonds: (10, 14) [C-C]
-  ✗ cpa: Bonds: Expected=3, Detected=1, Missing=2, Extra=0
-      Expected Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C]
-      Detected Bonds: (70, 74) [C-C]
-      Missing Bonds: (23, 35) [O-H], (35, 75) [H-O]
+  ✓ cpa: Bonds=3, Dihedrals=0
+      Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C]
   ✓ cycl: Bonds=1, Dihedrals=0
       Bonds: (2, 6) [C-N]
   ✓ dihedral: Bonds=0, Dihedrals=1
@@ -483,10 +479,10 @@ Testing bond_threshold = 0.55
       Dihedrals: (48, 64, 65, 67), (50, 49, 51, 52)
 
   Statistics:
-    Detection Rate: 25/29 bonds (86.2%)
+    Detection Rate: 27/29 bonds (93.1%)
     False Positives: 0 bonds (0.0%)
-    F1 Score: 92.6%
-    Perfect Detection: 12/15 systems (80.0%)
+    F1 Score: 96.4%
+    Perfect Detection: 13/15 systems (86.7%)
 
 ======================================================================
 Testing bond_threshold = 0.60
@@ -499,10 +495,8 @@ Testing bond_threshold = 0.60
       Expected Bonds: (10, 14) [C-C], (11, 12) [O-C]
       Detected Bonds: (11, 12) [O-C]
       Missing Bonds: (10, 14) [C-C]
-  ✗ cpa: Bonds: Expected=3, Detected=1, Missing=2, Extra=0
-      Expected Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C]
-      Detected Bonds: (70, 74) [C-C]
-      Missing Bonds: (23, 35) [O-H], (35, 75) [H-O]
+  ✓ cpa: Bonds=3, Dihedrals=0
+      Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C]
   ✓ cycl: Bonds=1, Dihedrals=0
       Bonds: (2, 6) [C-N]
   ✓ dihedral: Bonds=0, Dihedrals=1
@@ -531,10 +525,10 @@ Testing bond_threshold = 0.60
       Dihedrals: (48, 64, 65, 67), (50, 49, 51, 52)
 
   Statistics:
-    Detection Rate: 25/29 bonds (86.2%)
+    Detection Rate: 27/29 bonds (93.1%)
     False Positives: 0 bonds (0.0%)
-    F1 Score: 92.6%
-    Perfect Detection: 12/15 systems (80.0%)
+    F1 Score: 96.4%
+    Perfect Detection: 13/15 systems (86.7%)
 
 ======================================================================
 SUMMARY
@@ -546,14 +540,14 @@ Metric Explanation:
 
 Threshold    Detection       False Pos       F1 Score    
 ----------------------------------------------------------------------
-0.10         100.0%           47.3%           69.0%
-0.15         100.0%           32.6%           80.6%
+0.10         100.0%           50.0%           66.7%
+0.15         100.0%           35.6%           78.4%
 0.20         100.0%           23.7%           86.6%
 0.25         100.0%           12.1%           93.5%
 0.30         100.0%            6.5%           96.7%
 0.35         100.0%            6.5%           96.7%
 0.40         100.0%            0.0%          100.0% ← current
-0.45          89.7%            0.0%           94.5%
-0.50          86.2%            0.0%           92.6%
-0.55          86.2%            0.0%           92.6%
-0.60          86.2%            0.0%           92.6%
+0.45          96.6%            0.0%           98.2%
+0.50          93.1%            0.0%           96.4%
+0.55          93.1%            0.0%           96.4%
+0.60          93.1%            0.0%           96.4%
diff --git a/images/threshold_optimization.png b/images/threshold_optimization.png
index 56e0787..3514c74 100644
Binary files a/images/threshold_optimization.png and b/images/threshold_optimization.png differ
diff --git a/pyproject.toml b/pyproject.toml
index 9b9b04c..8c97bfe 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "graphRC"
-version = "1.3.5"
+version = "1.3.6"
 description = "Internal Coordinate Analysis of Vibrational Modes."
 authors = [{name = "Dr Alister Goodfellow"}]
 readme = "README.md"  
@@ -21,6 +21,9 @@ classifiers = [
     "Operating System :: OS Independent",
 ]
 
+[project.optional-dependencies]
+examples = ["matplotlib", "seaborn"]
+
 [project.urls]
 homepage = "https://github.com/aligfellow/graphRC"
 
@@ -37,6 +40,8 @@ dev = [
     "pytest-cov>=5.0.0",
     "ruff>=0.14.14",
     "ty>=0.0.14",
+    "matplotlib",  # required for threshold optimisation plot
+    "seaborn",     # required for threshold optimisation plot
 ]
 
 # ===== Ruff =====
diff --git a/src/graphrc/api.py b/src/graphrc/api.py
index 517ad62..a901cf1 100644
--- a/src/graphrc/api.py
+++ b/src/graphrc/api.py
@@ -23,7 +23,7 @@
 
 from . import config
 from .characterize import characterize_vib_mode
-from .convert import convert_orca, get_orca_pltvib_path, parse_cclib_output, parse_xyz_string_to_frames
+from .convert import is_orca_output, parse_cclib_output, parse_orca_output, parse_xyz_string_to_frames
 from .core import analyze_internal_displacements, read_xyz_trajectory
 from .graph_compare import analyze_displacement_graphs
 from .utils import save_displacement_pair, setup_logging, write_trajectory_file
@@ -63,7 +63,6 @@ def collect_metadata(input_file: str, **params) -> Dict[str, Any]:
 def load_trajectory(
     input_file: str,
     mode: int = 0,
-    orca_pltvib_path: Optional[str] = None,
     save_to_disk: bool = True,
     print_output: bool = False,
 ) -> Dict[str, Any]:
@@ -73,7 +72,6 @@ def load_trajectory(
     Args:
         input_file: Path to XYZ trajectory or QM output file
         mode: Vibrational mode index (ignored for XYZ files)
-        orca_pltvib_path: Optional path to orca_pltvib executable
         save_to_disk: Whether to save converted trajectory to disk
         print_output: Print status messages
 
@@ -100,19 +98,20 @@ def load_trajectory(
         trajectory_file = input_file
         return {"frames": frames, "frequencies": None, "trajectory_file": trajectory_file}
 
-    # QM output file - try cclib first, then ORCA
-    try:
+    # QM output file - ORCA files use the direct parser; everything else uses cclib
+    if is_orca_output(input_file):
+        try:
+            if print_output:
+                print(f"\nParsing {basename} with direct ORCA output parser...")
+            frequencies, trajectory_string = parse_orca_output(input_file, mode)
+        except Exception as e:
+            if print_output:
+                print(f"Direct ORCA parsing failed ({e}), falling back to cclib...")
+            frequencies, trajectory_string = parse_cclib_output(input_file, mode)
+    else:
         if print_output:
             print(f"\nParsing {basename} with cclib...")
         frequencies, trajectory_string = parse_cclib_output(input_file, mode)
-    except Exception as e:
-        if print_output:
-            print(f"cclib failed ({e}), trying orca_pltvib...")
-
-        if orca_pltvib_path is None:
-            orca_pltvib_path = get_orca_pltvib_path()
-
-        frequencies, trajectory_string = convert_orca(input_file, mode, pltvib_path=orca_pltvib_path)
 
     # Convert string to frames
     frames = parse_xyz_string_to_frames(trajectory_string)
@@ -155,7 +154,6 @@ def run_vib_analysis(
     save_trajectory: bool = config.SAVE_TRAJECTORY_DEFAULT,
     save_displacement: bool = config.SAVE_DISPLACEMENT_DEFAULT,
     displacement_scale: int = config.DEFAULT_DISPLACEMENT_LEVEL,
-    orca_pltvib_path: Optional[str] = None,
     print_output: bool = False,
     show_all: bool = False,
     debug: bool = False,
@@ -190,7 +188,6 @@ def run_vib_analysis(
         save_trajectory: Save converted trajectory to disk
         save_displacement: Save displaced structure pair
         displacement_scale: Displacement amplitude level (1-4)
-        orca_pltvib_path: Path to orca_pltvib executable
         print_output: Print formatted analysis results to console
         show_all: Show all changes including minor angles/dihedrals
         debug: Enable debug output
@@ -204,30 +201,14 @@ def run_vib_analysis(
             - 'graph': Graph analysis results (if enabled)
             - 'displacement_files': Paths to saved displacement files (if enabled)
     """
-    # Set up logging and print header if outputting to console
     if print_output or debug:
-        # Print main header first
         print("=" * 80)
         print(" " * 32 + "GRAPHRC")
         print(" " * 12 + "Internal Coordinate Analysis of Vibrational Modes")
         print(" " * 26 + "A. S. Goodfellow, 2025")
         print("=" * 80)
 
-        # Set up logging (prints debug message if debug mode)
-        setup_logging(debug=debug)
-
-    # Load trajectory (suppress print messages until after metadata)
-    trajectory_data = load_trajectory(
-        input_file,
-        mode=mode,
-        orca_pltvib_path=orca_pltvib_path,
-        save_to_disk=save_trajectory,
-        print_output=False,  # Suppress here, will print in output.py
-    )
-
-    frames = trajectory_data["frames"]
-
-    # Collect metadata first (will be printed in output.py)
+    # Print metadata header before loading so nothing bleeds into it
     metadata = collect_metadata(
         input_file=input_file,
         mode=mode,
@@ -245,7 +226,22 @@ def run_vib_analysis(
     if print_output:
         from .output import print_metadata_header
 
-        print_metadata_header(metadata, trajectory_data)
+        print_metadata_header(metadata, {})
+
+    if debug:
+        print("Initiating debugging:")
+
+    if print_output or debug:
+        setup_logging(debug=debug)
+
+    trajectory_data = load_trajectory(
+        input_file,
+        mode=mode,
+        save_to_disk=save_trajectory,
+        print_output=False,
+    )
+
+    frames = trajectory_data["frames"]
 
     # Now print loading info after metadata will be displayed
     if print_output:
diff --git a/src/graphrc/cli.py b/src/graphrc/cli.py
index fd02128..491f1aa 100644
--- a/src/graphrc/cli.py
+++ b/src/graphrc/cli.py
@@ -151,7 +151,6 @@ def main():
     output_group.add_argument(
         "--no-save", action="store_true", help="Do not save trajectory to disk (keep in memory only)"
     )
-    output_group.add_argument("--orca-path", help="Path to ORCA executable directory")
 
     # Logging
     parser.add_argument("--debug", "-d", action="store_true", help="Enable debug output")
@@ -226,7 +225,6 @@ def main():
             save_trajectory=not args.no_save,
             save_displacement=args.save_displacement,
             displacement_scale=args.displacement_scale,
-            orca_pltvib_path=args.orca_path,
             print_output=True,  # CLI always prints output
             show_all=args.all,  # Show minor changes if requested
             debug=args.debug,
diff --git a/src/graphrc/convert.py b/src/graphrc/convert.py
index f1ca672..5bcfd37 100644
--- a/src/graphrc/convert.py
+++ b/src/graphrc/convert.py
@@ -5,8 +5,6 @@
 """
 
 import logging
-import os
-import subprocess
 from typing import Any, Dict, List
 
 import cclib
@@ -16,186 +14,16 @@
 logger = logging.getLogger("graphrc")
 
 
-def get_orca_pltvib_path():
-    """Find orca_pltvib executable in the same directory as orca."""
-    orca_path = os.popen("which orca").read().strip()
-    if not orca_path:
-        raise RuntimeError("ORCA not found in PATH. Please ensure ORCA is installed.")
-
-    orca_dir = os.path.dirname(orca_path)
-    pltvib_path = os.path.join(orca_dir, "orca_pltvib")
-
-    if not os.path.exists(pltvib_path):
-        raise RuntimeError(f"orca_pltvib not found at {pltvib_path}")
-
-    return pltvib_path
-
-
-def get_orca_frequencies(orca_file):
-    """Extract vibrational frequencies from ORCA output."""
-    with open(orca_file, "r") as f:
-        lines = f.readlines()
-
-    section_indices = [i for i, line in enumerate(lines) if "VIBRATIONAL FREQUENCIES" in line]
-    if not section_indices:
-        raise ValueError("No vibrational frequencies section found in ORCA output.")
-
-    idx = section_indices[-1]  # last occurrence if multiple are present
-    freqs = []
-
-    for line in lines[idx:]:
-        if "NORMAL MODES" in line:
-            break
-        parts = line.split(":")
-        if len(parts) > 1:
-            try:
-                freq = float(parts[1].split()[0])
-                freqs.append(freq)
-            except (ValueError, IndexError):
-                continue
-    freqs = [f for f in freqs if abs(f) > 1e-5]
-    return freqs
-
-
-def convert_orca(orca_file, mode, pltvib_path=None):
-    """
-    Convert ORCA output to vibration trajectory string.
-
-    Returns: (frequencies, trajectory_xyz_string).
-    """
-    if pltvib_path is None:
-        pltvib_path = get_orca_pltvib_path()
-    if not os.path.exists(orca_file):
-        raise FileNotFoundError(f"ORCA output file {orca_file} does not exist.")
-
-    basename = os.path.splitext(orca_file)[0]
-
-    # Determine orca_mode offset (5 or 6)
-    with open(orca_file, "r") as f:
-        lines = f.readlines()
-
-    n_atoms = None
-    for line in lines:
-        if "Number of atoms" in line:
-            n_atoms = int(line.split()[-1])
-            break
-
-    # Try method 2: Parse from atom index table (xtb frequency-only outputs - very specific...)
-    if n_atoms is None:
-        max_atom_index = 0
-        in_atom_section = False
-        for line in lines:
-            # Detect start of atom index section
-            if "ID    Z sym.   atoms" in line:
-                in_atom_section = True
-                continue
-            # Detect end of atom section (empty line or next section)
-            if in_atom_section and line.strip() == "":
-                break
-            # Parse atom indices from the third column
-            if in_atom_section:
-                parts = line.split()
-                if len(parts) >= 3:
-                    # Third column onwards contains atom indices
-                    for token in parts[3:]:
-                        # Handle ranges like "3-6" and individual numbers like "1"
-                        stripped_token = token.rstrip(",")  # Remove trailing commas
-                        if "-" in stripped_token:
-                            _start, end = stripped_token.split("-")
-                            try:
-                                max_atom_index = max(max_atom_index, int(end))
-                            except ValueError:
-                                continue
-                        else:
-                            try:
-                                max_atom_index = max(max_atom_index, int(stripped_token))
-                            except ValueError:
-                                continue
-
-        if max_atom_index > 0:
-            n_atoms = max_atom_index
-
-    print(f"Determined number of atoms: {n_atoms}")
-    if n_atoms is None:
-        raise ValueError("Could not determine number of atoms from ORCA output.")
-
-    orca_mode = int(mode) + (5 if n_atoms < 3 else 6)
-
-    # Handle multiple frequency blocks
-    freq_indices = [i for i, line in enumerate(lines) if "VIBRATIONAL FREQUENCIES" in line]
-    if not freq_indices:
-        raise ValueError("No vibrational frequencies section found in ORCA output.")
-
-    coord_indices = [i for i, line in enumerate(lines) if "CARTESIAN COORDINATES (ANGSTROEM)" in line]
-
-    if len(freq_indices) > 1:
-        print("INFO: Multiple 'VIBRATIONAL FREQUENCIES' sections found. Using the last one.")
-        idx = max(i for i in coord_indices if i < freq_indices[-1])
-        tmp_file = f"{basename}.tmp"
-        with open(tmp_file, "w") as f:
-            f.writelines(lines[idx:])
-        result = subprocess.run(
-            [pltvib_path, tmp_file, str(orca_mode)], stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL, check=False
-        )
-        os.remove(tmp_file)
-        if result.returncode == 0 and os.path.exists(f"{basename}.tmp.v{orca_mode:03d}.xyz"):
-            os.system(f"mv {basename}.tmp.v{orca_mode:03d}.xyz {basename}.out.v{orca_mode:03d}.xyz")
-    else:
-        result = subprocess.run(
-            [pltvib_path, orca_file, str(orca_mode)], stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL, check=False
-        )
-
-    # Check if orca_pltvib succeeded on the .out file
-    expected_output = f"{basename}.out.v{orca_mode:03d}.xyz"
-    if os.path.exists(expected_output):
-        os.system(f"mv {basename}.out.v{orca_mode:03d}.xyz {basename}.out.v{mode:03d}.xyz")
-        orca_vib = f"{basename}.out.v{mode:03d}.xyz"
-    else:
-        # orca_pltvib failed - check for .hess file fallback
-        hess_file = f"{basename}.hess"
-        if os.path.exists(hess_file):
-            print(f"INFO: orca_pltvib failed on {os.path.basename(orca_file)}, trying {os.path.basename(hess_file)}...")
-            # For .hess files, use mode directly (no offset)
-            result = subprocess.run(
-                [pltvib_path, hess_file, str(orca_mode)],
-                stdout=subprocess.DEVNULL,
-                stderr=subprocess.DEVNULL,
-                check=False,
-            )
-            expected_hess_output = f"{basename}.hess.v{orca_mode:03d}.xyz"
-            if os.path.exists(expected_hess_output):
-                # Rename to match expected pattern
-                orca_vib = f"{basename}.out.v{mode:03d}.xyz"
-                os.rename(expected_hess_output, orca_vib)
-            else:
-                raise FileNotFoundError(
-                    f"orca_pltvib failed on both {os.path.basename(orca_file)} and {os.path.basename(hess_file)}."
-                )
-        else:
-            raise FileNotFoundError(
-                f"File {expected_output} not found after orca_pltvib. No .hess file available for fallback."
-            )
-
-    if not os.path.exists(orca_vib):
-        raise FileNotFoundError(f"File {orca_vib} not found. Ensure ORCA output is correct.")
-
-    with open(orca_vib, "r") as f:
-        lines = f.readlines()
-
-    xyz_len = int(lines[0].split()[0]) + 2
-    xyzs = [lines[i : i + xyz_len] for i in range(0, len(lines), xyz_len)]
-
-    trj_data = ""
-    for idx_block in xyzs:
-        trj_data += idx_block[0]
-        trj_data += f"Mode {mode} Frame: {idx_block[1]}"
-        for line in idx_block[2:]:
-            parts = line.split()
-            trj_data += f"{parts[0]} {parts[1]} {parts[2]} {parts[3]}\n"
-
-    os.remove(orca_vib)
-    freqs = get_orca_frequencies(orca_file)
-    return freqs, trj_data
+def is_orca_output(filepath: str) -> bool:
+    """Return True if the file contains the ORCA banner in its header."""
+    try:
+        with open(filepath) as f:
+            for _ in range(10):
+                if "O   R   C   A" in f.readline():
+                    return True
+    except OSError:
+        pass
+    return False
 
 
 def parse_cclib_output(output_file, mode):
@@ -262,6 +90,161 @@ def parse_cclib_output(output_file, mode):
     return freqs, trj_data
 
 
+def parse_orca_output(orca_file: str, mode: int):
+    """
+    Parse ORCA output file directly for normal modes.
+
+    Reads VIBRATIONAL FREQUENCIES, CARTESIAN COORDINATES (ANGSTROEM), and
+    NORMAL MODES sections from the last frequency block in the file.
+
+    The NORMAL MODES table stores mass-weighted Cartesian displacements
+    (L_ik = disp_ik / sqrt(m_i)), normalised to unit length. We apply them
+    with the same amplitude sequence as parse_cclib_output so that trajectories
+    are directly comparable.
+
+    Returns: (frequencies, trajectory_xyz_string).
+    """
+    mode = int(mode)
+    amplitudes = [
+        0.0,
+        -0.2,
+        -0.4,
+        -0.6,
+        -0.8,
+        -1.0,
+        -0.8,
+        -0.6,
+        -0.4,
+        -0.2,
+        0.0,
+        0.2,
+        0.4,
+        0.6,
+        0.8,
+        1.0,
+        0.8,
+        0.6,
+        0.4,
+        0.2,
+    ]
+
+    with open(orca_file) as f:
+        lines = f.readlines()
+
+    # ------------------------------------------------------------------ freqs
+    freq_block_starts = [i for i, line in enumerate(lines) if "VIBRATIONAL FREQUENCIES" in line]
+    if not freq_block_starts:
+        raise ValueError("No VIBRATIONAL FREQUENCIES section found.")
+    freq_start = freq_block_starts[-1]
+
+    all_freqs: List[float] = []
+    n_zero = 0
+    for line in lines[freq_start:]:
+        if "NORMAL MODES" in line:
+            break
+        parts = line.split(":")
+        if len(parts) > 1:
+            try:
+                f = float(parts[1].split()[0])
+                all_freqs.append(f)
+                if abs(f) <= 1e-5:
+                    n_zero += 1
+            except (ValueError, IndexError):
+                continue
+
+    freqs = [f for f in all_freqs if abs(f) > 1e-5]
+    if not freqs:
+        raise ValueError("No non-zero vibrational frequencies found.")
+    if mode < 0 or mode >= len(freqs):
+        raise ValueError(f"Mode {mode} out of range — file has {len(freqs)} modes.")
+
+    # column index in the NORMAL MODES table
+    col = mode + n_zero
+
+    # --------------------------------------------------------- equilibrium geometry
+    # Use last CARTESIAN COORDINATES (ANGSTROEM) block before the last freq section
+    coord_starts = [i for i, line in enumerate(lines) if "CARTESIAN COORDINATES (ANGSTROEM)" in line]
+    coord_starts_before = [i for i in coord_starts if i < freq_start]
+    if not coord_starts_before:
+        coord_starts_before = coord_starts
+    coord_start = coord_starts_before[-1] + 2  # skip header + dashes
+
+    atom_symbols: List[str] = []
+    eq_coords: List[List[float]] = []
+    for line in lines[coord_start:]:
+        stripped = line.strip()
+        if not stripped or stripped.startswith("-"):
+            break
+        parts = stripped.split()
+        if len(parts) < 4:
+            break
+        try:
+            atom_symbols.append(parts[0])
+            eq_coords.append([float(parts[1]), float(parts[2]), float(parts[3])])
+        except ValueError:
+            break
+
+    if not atom_symbols:
+        raise ValueError("Could not parse equilibrium geometry.")
+    n_atoms = len(atom_symbols)
+    n_dof = 3 * n_atoms
+    eq = np.array(eq_coords)
+
+    # -------------------------------------------------------------- NORMAL MODES
+    nm_starts = [i for i, line in enumerate(lines) if line.strip() == "NORMAL MODES"]
+    if not nm_starts:
+        raise ValueError("No NORMAL MODES section found.")
+    nm_start = nm_starts[-1]
+
+    # skip header lines (dashes + description + blank)
+    data_start = nm_start + 1
+    while data_start < len(lines) and not lines[data_start].strip().startswith("0"):
+        data_start += 1
+
+    # parse table: blocks of 6 columns, n_dof rows each
+    mode_col: List[float] = [0.0] * n_dof
+    i = data_start
+    while i < len(lines):
+        line = lines[i].strip()
+        if not line:
+            i += 1
+            continue
+        # header line: space-separated integers
+        parts = line.split()
+        try:
+            col_indices = [int(x) for x in parts]
+        except ValueError:
+            break  # reached next section
+        i += 1
+        if col not in col_indices:
+            # skip this block's rows
+            i += n_dof
+            continue
+        local_idx = col_indices.index(col)
+        for _ in range(n_dof):
+            if i >= len(lines):
+                break
+            row_parts = lines[i].split()
+            row_idx = int(row_parts[0])
+            mode_col[row_idx] = float(row_parts[1 + local_idx])
+            i += 1
+        break  # found and parsed our column
+
+    displacement = np.array(mode_col).reshape(n_atoms, 3)
+
+    # --------------------------------------------------------- build trajectory
+    freq = freqs[mode]
+    trj_data = ""
+    for amp in amplitudes:
+        displaced = eq + amp * displacement
+        trj_data += f"{n_atoms}\n"
+        trj_data += f"Mode: {mode}, Frequency: {freq:.2f} cm**-1, Amplitude: {amp:.2f}\n"
+        for sym, coord in zip(atom_symbols, displaced):
+            trj_data += f"{sym} {coord[0]:.6f} {coord[1]:.6f} {coord[2]:.6f}\n"
+
+    return freqs, trj_data
+
+
 def parse_xyz_string_to_frames(trj_data_str: str) -> List[Dict[str, Any]]:
     """
     Parse XYZ trajectory string into list of frame dicts.
diff --git a/src/graphrc/utils.py b/src/graphrc/utils.py
index 8605b6a..19b37b2 100644
--- a/src/graphrc/utils.py
+++ b/src/graphrc/utils.py
@@ -110,11 +110,7 @@ def setup_logging(debug: bool = False) -> None:
         debug: Enable DEBUG level logging (also prints initialization message)
     """
     # Determine log level
-    if debug:
-        level = logging.DEBUG
-        print("Initiating debugging:")
-    else:
-        level = logging.WARNING
+    level = logging.DEBUG if debug else logging.WARNING
 
     # Configure graphrc logger only (avoid polluting third-party loggers)
     graphrc_logger = logging.getLogger("graphrc")
diff --git a/tests/test_api.py b/tests/test_api.py
index 86bfea9..ca2c68c 100644
--- a/tests/test_api.py
+++ b/tests/test_api.py
@@ -16,4 +16,3 @@ def test_version():
 def test_citation():
     """Citation contains package name."""
     assert "graphRC" in __citation__
-
diff --git a/uv.lock b/uv.lock
index 75c58d0..d1ed973 100644
--- a/uv.lock
+++ b/uv.lock
@@ -2,7 +2,12 @@ version = 1
 revision = 3
 requires-python = ">=3.8"
 resolution-markers = [
-    "python_full_version >= '3.11'",
+    "python_full_version >= '3.14' and sys_platform == 'win32'",
+    "python_full_version >= '3.14' and sys_platform == 'emscripten'",
+    "python_full_version >= '3.14' and sys_platform != 'emscripten' and sys_platform != 'win32'",
+    "python_full_version >= '3.11' and python_full_version < '3.14' and sys_platform == 'win32'",
+    "python_full_version >= '3.11' and python_full_version < '3.14' and sys_platform == 'emscripten'",
+    "python_full_version >= '3.11' and python_full_version < '3.14' and sys_platform != 'emscripten' and sys_platform != 'win32'",
     "python_full_version == '3.10.*'",
     "python_full_version == '3.9.*'",
     "python_full_version < '3.9'",
@@ -47,7 +52,12 @@ name = "cfgv"
 version = "3.5.0"
 source = { registry = "https://pypi.org/simple" }
 resolution-markers = [
-    "python_full_version >= '3.11'",
+    "python_full_version >= '3.14' and sys_platform == 'win32'",
+    "python_full_version >= '3.14' and sys_platform == 'emscripten'",
+    "python_full_version >= '3.14' and sys_platform != 'emscripten' and sys_platform != 'win32'",
+    "python_full_version >= '3.11' and python_full_version < '3.14' and sys_platform == 'win32'",
+    "python_full_version >= '3.11' and python_full_version < '3.14' and sys_platform == 'emscripten'",
+    "python_full_version >= '3.11' and python_full_version < '3.14' and sys_platform != 'emscripten' and sys_platform != 'win32'",
     "python_full_version == '3.10.*'",
 ]
 sdist = { url = "https://files.pythonhosted.org/packages/4e/b5/721b8799b04bf9afe054a3899c6cf4e880fcf8563cc71c15610242490a0c/cfgv-3.5.0.tar.gz", hash = "sha256:d5b1034354820651caa73ede66a6294d6e95c1b00acc5e9b098e917404669132", size = 7334, upload-time = "2025-11-19T20:55:51.612Z" }
@@ -64,6 +74,309 @@ wheels = [
     { url = "https://files.pythonhosted.org/packages/d1/d6/3965ed04c63042e047cb6a3e6ed1a63a35087b6a609aa3a15ed8ac56c221/colorama-0.4.6-py2.py3-none-any.whl", hash = "sha256:4f1d9991f5acc0ca119f9d443620b77f9d6b33703e51011c16baf57afb285fc6", size = 25335, upload-time = "2022-10-25T02:36:20.889Z" },
 ]
 
+[[package]]
+name = "contourpy"
+version = "1.1.1"
+source = { registry = "https://pypi.org/simple" }
+resolution-markers = [
+    "python_full_version < '3.9'",
+]
+dependencies = [
+    { name = "numpy", version = "1.24.4", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.9'" },
+]
+sdist = { url = "https://files.pythonhosted.org/packages/b1/7d/087ee4295e7580d3f7eb8a8a4e0ec8c7847e60f34135248ccf831cf5bbfc/contourpy-1.1.1.tar.gz", hash = "sha256:96ba37c2e24b7212a77da85004c38e7c4d155d3e72a45eeaf22c1f03f607e8ab", size = 13433167, upload-time = "2023-09-16T10:25:49.501Z" }
+wheels = [
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 source = { editable = "." }
 dependencies = [
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@@ -454,8 +980,19 @@ dependencies = [
     { name = "xyzgraph" },
 ]
 
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     { name = "ruff" },
+    { name = "seaborn" },
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 [package.metadata]
 requires-dist = [
     { name = "cclib" },
+    { name = "matplotlib", marker = "extra == 'examples'" },
     { name = "networkx" },
     { name = "numpy" },
+    { name = "seaborn", marker = "extra == 'examples'" },
     { name = "xyzgraph" },
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 [package.metadata.requires-dev]
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     { name = "pytest-cov", specifier = ">=5.0.0" },
     { name = "ruff", specifier = ">=0.14.14" },
+    { name = "seaborn" },
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