diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/README.md b/orca_wb97x_631gd_glycine_pt_path_n150/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..65508838daa2896dccb8d70ffe22183747173a9f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/README.md
@@ -0,0 +1,28 @@
+# ORCA wB97X-D3/6-31G(d) Glycine Proton-Transfer Path (150 frames)
+
+This folder contains 150 ORCA analytical Hessian calculations along a
+150-frame **rigid proton-slide** path for glycine intramolecular proton transfer.
+Only the transferring hydrogen moves; all other atoms are fixed at the TS
+geometry. This is **not** a minimum-energy path. For the true MEP see
+`orca_wb97x_631gd_glycine_pt_mep_145` (145 frames) or
+`orca_wb97x_631gd_glycine_pt_mep_73` (73 frames).
+
+- Source reaction: Transition1x `test` split, `sample_id=5`, `rxn1961`
+- Formula: `C2H5NO2`
+- Method: wB97X-D3
+- Basis: 6-31G(d)
+- ORCA version: 6.1.1
+- ORCA route: `! wB97X-D3 6-31G(d) TightSCF Grid5 FinalGrid6 Freq`
+- Path coordinate: `xi`; scan descriptors are `q_nh = d(N4,H9)` and
+  `q_oh = d(O3,H9)`. `x_along` is the native arc-length path coordinate.
+- Geometry files: `xyz/*.xyz` in Angstrom
+- Targets: `h5/glycine_pt_path_n150.h5`
+- Diagnostics: `diagnostics/orca_vib_summary.csv`
+- Raw ORCA files: `raw/orca_outputs.tar.gz` containing `.out`, `.hess`,
+  `.engrad`, and `.inp` files
+
+The HDF5 file uses atomic units for model targets:
+`coordinates_bohr`, `energy_hartree`, `gradient_hartree_per_bohr`,
+`forces_hartree_per_bohr`, and `hessian_hartree_per_bohr2`.
+The MEP coordinates are stored as `frame_id`, `xi`, `q_nh_angstrom`,
+`q_oh_angstrom`, and `x_along`. See `metadata.csv` for the per-frame mapping.
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/diagnostics/orca_energies.csv b/orca_wb97x_631gd_glycine_pt_path_n150/diagnostics/orca_energies.csv
new file mode 100644
index 0000000000000000000000000000000000000000..4f4d0188a02eaeb82466dacb581cc49a775d9fac
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/diagnostics/orca_energies.csv
@@ -0,0 +1,151 @@
+grid_id,frame_id,split,sample_id,formula,rxn,q_nh,q_oh,xi,x_along,xyz_path,orca_terminated_normally,orca_scf_converged,orca_energy_hartree,orca_energy_relative_hartree,orca_energy_relative_kcalmol
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+56,56,test,5,C2H5NO2,rxn1961,1.2136379399798822,1.421473411880692,-0.20783547190080975,0.9201815269550792,path_0056_x_0.9202_qNH_1.214_qOH_1.421.xyz,True,True,-284.276392768089,0.02949884967796379,18.510807646885507
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diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/h5/glycine_pt_path_n150.h5 b/orca_wb97x_631gd_glycine_pt_path_n150/h5/glycine_pt_path_n150.h5
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diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/metadata.csv b/orca_wb97x_631gd_glycine_pt_path_n150/metadata.csv
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diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/raw/orca_outputs.tar.gz b/orca_wb97x_631gd_glycine_pt_path_n150/raw/orca_outputs.tar.gz
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diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/scan_metadata.json b/orca_wb97x_631gd_glycine_pt_path_n150/scan_metadata.json
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+{
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+  "formula": "C2H5NO2",
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+  "hip_checkpoint": "/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/ckpt/hip_v2.ckpt",
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+  "n_dense": 150,
+  "n_dft": 150,
+  "o_atom": 3,
+  "orca_route": "! wB97X-D3 6-31G(d) TightSCF Grid5 FinalGrid6 Freq",
+  "r_no": 2.101030111312866,
+  "rxn": "rxn1961",
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+  "split": "test",
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+}
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/summary.json b/orca_wb97x_631gd_glycine_pt_path_n150/summary.json
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--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/summary.json
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+{
+  "dataset": "orca_wb97x_631gd_glycine_pt_path_n150",
+  "num_samples": 150,
+  "atom_counts": {
+    "min": 10,
+    "max": 10
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+    "rxn": "rxn1961",
+    "formula": "C2H5NO2"
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+  "orca_route": "! wB97X-D3 6-31G(d) TightSCF Grid5 FinalGrid6 Freq",
+  "path_coordinates": {
+    "xi": {
+      "description": "Proton-slide coordinate xi = q_NH - q_OH along the 150-frame rigid path"
+    },
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+      "description": "Native arc-length path coordinate"
+    },
+    "q_nh_angstrom": {
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+        9
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+      "description": "N4-H9 distance"
+    },
+    "q_oh_angstrom": {
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+      "description": "O3-H9 distance"
+    }
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+    "atomic_numbers",
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+    "coordinates_bohr",
+    "energy_hartree",
+    "gradient_hartree_per_bohr",
+    "forces_hartree_per_bohr",
+    "hessian_hartree_per_bohr2",
+    "frame_id",
+    "grid_id",
+    "xi",
+    "q_nh_angstrom",
+    "q_oh_angstrom",
+    "x_along"
+  ]
+}
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0000_x_0.5257_qNH_0.950_qOH_1.763.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0000_x_0.5257_qNH_0.950_qOH_1.763.xyz
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--- /dev/null
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diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0001_x_0.5327_qNH_0.954_qOH_1.757.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0001_x_0.5327_qNH_0.954_qOH_1.757.xyz
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diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0002_x_0.5397_qNH_0.958_qOH_1.750.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0002_x_0.5397_qNH_0.958_qOH_1.750.xyz
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--- /dev/null
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diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0003_x_0.5468_qNH_0.962_qOH_1.744.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0003_x_0.5468_qNH_0.962_qOH_1.744.xyz
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diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0004_x_0.5538_qNH_0.966_qOH_1.738.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0004_x_0.5538_qNH_0.966_qOH_1.738.xyz
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diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0005_x_0.5609_qNH_0.970_qOH_1.732.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0005_x_0.5609_qNH_0.970_qOH_1.732.xyz
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+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.2482219636 -0.3213862814  0.5205765665
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0006_x_0.5679_qNH_0.974_qOH_1.725.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0006_x_0.5679_qNH_0.974_qOH_1.725.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a3789761330cf8e1794d50403939a297fb086c39
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0006_x_0.5679_qNH_0.974_qOH_1.725.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.567929 q_nh=0.974026 q_oh=1.725278
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.2438391745 -0.3231854327  0.5257906616
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0007_x_0.5750_qNH_0.978_qOH_1.719.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0007_x_0.5750_qNH_0.978_qOH_1.719.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5c43ca3e33108b4158e52d47b49b7cb1d64b2759
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0007_x_0.5750_qNH_0.978_qOH_1.719.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.574974 q_nh=0.978150 q_oh=1.719020
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.2394563854 -0.3249845840  0.5310047865
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0008_x_0.5820_qNH_0.982_qOH_1.713.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0008_x_0.5820_qNH_0.982_qOH_1.713.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b757cfc4ec340c72bc213be02a9547c45693960e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0008_x_0.5820_qNH_0.982_qOH_1.713.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.582019 q_nh=0.982308 q_oh=1.712769
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.2350735962 -0.3267837353  0.5362188816
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0009_x_0.5891_qNH_0.986_qOH_1.707.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0009_x_0.5891_qNH_0.986_qOH_1.707.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..072dce5b769ed30775e76e23b4c34555b95af176
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0009_x_0.5891_qNH_0.986_qOH_1.707.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.589064 q_nh=0.986499 q_oh=1.706524
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.2306907773 -0.3285828866  0.5414330363
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0010_x_0.5961_qNH_0.991_qOH_1.700.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0010_x_0.5961_qNH_0.991_qOH_1.700.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..272c744b4a106d9a7a4c9e21a83f0b2f0b3ddedb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0010_x_0.5961_qNH_0.991_qOH_1.700.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.596109 q_nh=0.990721 q_oh=1.700286
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.2263080180 -0.3303820379  0.5466471314
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0011_x_0.6032_qNH_0.995_qOH_1.694.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0011_x_0.6032_qNH_0.995_qOH_1.694.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..914c20bd2253bd1926486ed4f8d20f5624199966
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0011_x_0.6032_qNH_0.995_qOH_1.694.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.603154 q_nh=0.994976 q_oh=1.694053
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.2219252288 -0.3321811743  0.5518612266
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0012_x_0.6102_qNH_0.999_qOH_1.688.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0012_x_0.6102_qNH_0.999_qOH_1.688.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ce16baa660c21821af59fbf4b5c83eaa10e5f989
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0012_x_0.6102_qNH_0.999_qOH_1.688.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.610199 q_nh=0.999263 q_oh=1.687827
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.2175424099 -0.3339803405  0.5570753515
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0013_x_0.6172_qNH_1.004_qOH_1.682.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0013_x_0.6172_qNH_1.004_qOH_1.682.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..15d3e4b759982729b05621d32ab0f6be0e81f939
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0013_x_0.6172_qNH_1.004_qOH_1.682.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.617244 q_nh=1.003580 q_oh=1.681608
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.2131596208 -0.3357794769  0.5622894466
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0014_x_0.6243_qNH_1.008_qOH_1.675.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0014_x_0.6243_qNH_1.008_qOH_1.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1a9a7d701e41c126fae08f8b29f65dfa9a75f4c8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0014_x_0.6243_qNH_1.008_qOH_1.675.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.624289 q_nh=1.007929 q_oh=1.675395
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.2087768316 -0.3375786431  0.5675036013
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0015_x_0.6313_qNH_1.012_qOH_1.669.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0015_x_0.6313_qNH_1.012_qOH_1.669.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..aabaf67b6660b6c268b22547ef1b9becbbc5dd4d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0015_x_0.6313_qNH_1.012_qOH_1.669.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.631334 q_nh=1.012307 q_oh=1.669188
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.2043940425 -0.3393777795  0.5727176964
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0016_x_0.6384_qNH_1.017_qOH_1.663.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0016_x_0.6384_qNH_1.017_qOH_1.663.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7fc355d733ab6fe7e1b73fff07396851a88bdbc7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0016_x_0.6384_qNH_1.017_qOH_1.663.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.638379 q_nh=1.016716 q_oh=1.662988
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.2000112534 -0.3411769308  0.5779317915
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0017_x_0.6454_qNH_1.021_qOH_1.657.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0017_x_0.6454_qNH_1.021_qOH_1.657.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7c3da0266616271340eb0dcfc3e98b83b97a4700
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0017_x_0.6454_qNH_1.021_qOH_1.657.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.645424 q_nh=1.021154 q_oh=1.656795
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1956284344 -0.3429760821  0.5831459165
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0018_x_0.6525_qNH_1.026_qOH_1.651.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0018_x_0.6525_qNH_1.026_qOH_1.651.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9d04b5775bd29eb295e328535db17e8a5f91f609
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0018_x_0.6525_qNH_1.026_qOH_1.651.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.652469 q_nh=1.025621 q_oh=1.650609
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1912456751 -0.3447752334  0.5883600116
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0019_x_0.6595_qNH_1.030_qOH_1.644.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0019_x_0.6595_qNH_1.030_qOH_1.644.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7fa56e1affcba4121dc9074ea6f88ff1fd87573d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0019_x_0.6595_qNH_1.030_qOH_1.644.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.659514 q_nh=1.030118 q_oh=1.644430
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1868628561 -0.3465743847  0.5935741663
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0020_x_0.6666_qNH_1.035_qOH_1.638.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0020_x_0.6666_qNH_1.035_qOH_1.638.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e18664dbcf48d38d941b828fe7b65d6d51889908
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0020_x_0.6666_qNH_1.035_qOH_1.638.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.666560 q_nh=1.034642 q_oh=1.638258
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1824800670 -0.3483735360  0.5987882614
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0021_x_0.6736_qNH_1.039_qOH_1.632.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0021_x_0.6736_qNH_1.039_qOH_1.632.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6b198c248973a5b6112b091c5b14a9746f0ead7a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0021_x_0.6736_qNH_1.039_qOH_1.632.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.673605 q_nh=1.039195 q_oh=1.632093
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1780972481 -0.3501726873  0.6040023863
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0022_x_0.6806_qNH_1.044_qOH_1.626.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0022_x_0.6806_qNH_1.044_qOH_1.626.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c9ba64016eaa23b04c1a066ed430371d78731fc0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0022_x_0.6806_qNH_1.044_qOH_1.626.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.680650 q_nh=1.043775 q_oh=1.625935
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1737144887 -0.3519718386  0.6092165112
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0023_x_0.6877_qNH_1.048_qOH_1.620.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0023_x_0.6877_qNH_1.048_qOH_1.620.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..766bb829e439348f4067cc9436c18c26d5c138a1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0023_x_0.6877_qNH_1.048_qOH_1.620.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.687695 q_nh=1.048383 q_oh=1.619784
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1693316996 -0.3537709750  0.6144306064
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0024_x_0.6947_qNH_1.053_qOH_1.614.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0024_x_0.6947_qNH_1.053_qOH_1.614.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6ee4875f22feabd9357e41c4555d27bea746ca2f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0024_x_0.6947_qNH_1.053_qOH_1.614.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.694740 q_nh=1.053018 q_oh=1.613641
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1649488807 -0.3555701412  0.6196447015
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0025_x_0.7018_qNH_1.058_qOH_1.608.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0025_x_0.7018_qNH_1.058_qOH_1.608.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c9acd16ca4b9f1ae3872d649b535e3f8ad780574
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0025_x_0.7018_qNH_1.058_qOH_1.608.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.701785 q_nh=1.057679 q_oh=1.607505
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1605661213 -0.3573692776  0.6248587966
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0026_x_0.7088_qNH_1.062_qOH_1.601.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0026_x_0.7088_qNH_1.062_qOH_1.601.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b13e69db49700d6424d9853db87f978a8f7de498
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0026_x_0.7088_qNH_1.062_qOH_1.601.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.708830 q_nh=1.062367 q_oh=1.601376
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1561833024 -0.3591684438  0.6300729513
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0027_x_0.7159_qNH_1.067_qOH_1.595.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0027_x_0.7159_qNH_1.067_qOH_1.595.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ba4b394d70dcae6a502de39d8a9626483f341f0b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0027_x_0.7159_qNH_1.067_qOH_1.595.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.715875 q_nh=1.067080 q_oh=1.595255
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1518005133 -0.3609675802  0.6352870464
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0028_x_0.7229_qNH_1.072_qOH_1.589.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0028_x_0.7229_qNH_1.072_qOH_1.589.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e9025d46e150160f44e852f0819cca66d9c4a078
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0028_x_0.7229_qNH_1.072_qOH_1.589.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.722920 q_nh=1.071819 q_oh=1.589142
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1474177539 -0.3627667315  0.6405011415
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0029_x_0.7300_qNH_1.077_qOH_1.583.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0029_x_0.7300_qNH_1.077_qOH_1.583.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..391a4c8da8acb3d2f77a7b259470a331e5028e53
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0029_x_0.7300_qNH_1.077_qOH_1.583.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.729965 q_nh=1.076584 q_oh=1.583036
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1430349350 -0.3645658828  0.6457152963
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0030_x_0.7370_qNH_1.081_qOH_1.577.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0030_x_0.7370_qNH_1.081_qOH_1.577.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f6f7cbd7e882e753a867fafc59d1b4e2445e55c6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0030_x_0.7370_qNH_1.081_qOH_1.577.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.737010 q_nh=1.081373 q_oh=1.576938
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1386521459 -0.3663650341  0.6509293914
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0031_x_0.7441_qNH_1.086_qOH_1.571.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0031_x_0.7441_qNH_1.086_qOH_1.571.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a38d2af0c2d0445cddebba6f395ba9d747d4a005
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0031_x_0.7441_qNH_1.086_qOH_1.571.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.744055 q_nh=1.086187 q_oh=1.570848
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1342693269 -0.3681641854  0.6561435461
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0032_x_0.7511_qNH_1.091_qOH_1.565.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0032_x_0.7511_qNH_1.091_qOH_1.565.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ef245a62b3005a2e49797fba2fb6026f99fa5afa
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0032_x_0.7511_qNH_1.091_qOH_1.565.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.751100 q_nh=1.091025 q_oh=1.564766
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1298865676 -0.3699633367  0.6613576412
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0033_x_0.7581_qNH_1.096_qOH_1.559.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0033_x_0.7581_qNH_1.096_qOH_1.559.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..088e89ed8f963d484dcb0ab2db3c968e09b97a56
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0033_x_0.7581_qNH_1.096_qOH_1.559.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.758145 q_nh=1.095887 q_oh=1.558693
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1255037487 -0.3717624880  0.6665717363
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0034_x_0.7652_qNH_1.101_qOH_1.553.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0034_x_0.7652_qNH_1.101_qOH_1.553.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5273dc7b8d4dc0e46d9047d243622774dd44b5ab
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0034_x_0.7652_qNH_1.101_qOH_1.553.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.765190 q_nh=1.100772 q_oh=1.552627
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1211209595 -0.3735616393  0.6717858315
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0035_x_0.7722_qNH_1.106_qOH_1.547.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0035_x_0.7722_qNH_1.106_qOH_1.547.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..62fabedbee00bb2dcdd2e1e27bb7d238c128968a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0035_x_0.7722_qNH_1.106_qOH_1.547.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.772235 q_nh=1.105681 q_oh=1.546570
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1167382002 -0.3753607757  0.6769999266
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0036_x_0.7793_qNH_1.111_qOH_1.541.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0036_x_0.7793_qNH_1.111_qOH_1.541.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1d3269622e874c796868b268a47b7a4d052a911c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0036_x_0.7793_qNH_1.111_qOH_1.541.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.779280 q_nh=1.110613 q_oh=1.540521
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1123553813 -0.3771599419  0.6822140813
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0037_x_0.7863_qNH_1.116_qOH_1.534.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0037_x_0.7863_qNH_1.116_qOH_1.534.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c2027ec46bd2e62f5e951eb4f5cf6e01270fe900
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0037_x_0.7863_qNH_1.116_qOH_1.534.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.786325 q_nh=1.115567 q_oh=1.534481
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1079725921 -0.3789590783  0.6874281764
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0038_x_0.7934_qNH_1.121_qOH_1.528.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0038_x_0.7934_qNH_1.121_qOH_1.528.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..477582621b5f548d4cb043d06df2017714bcbe14
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0038_x_0.7934_qNH_1.121_qOH_1.528.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.793371 q_nh=1.120544 q_oh=1.528449
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.1035897732 -0.3807582296  0.6926423311
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0039_x_0.8004_qNH_1.126_qOH_1.522.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0039_x_0.8004_qNH_1.126_qOH_1.522.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0e4d2683b3576a7f0e98c541ae1519935cec73f8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0039_x_0.8004_qNH_1.126_qOH_1.522.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.800416 q_nh=1.125544 q_oh=1.522426
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0992070138 -0.3825573809  0.6978564262
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0040_x_0.8075_qNH_1.131_qOH_1.516.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0040_x_0.8075_qNH_1.131_qOH_1.516.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d954b86b1e0da8ae0f38cb82bfe6412f0666d77b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0040_x_0.8075_qNH_1.131_qOH_1.516.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.807461 q_nh=1.130564 q_oh=1.516412
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0948241949 -0.3843565322  0.7030705810
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0041_x_0.8145_qNH_1.136_qOH_1.510.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0041_x_0.8145_qNH_1.136_qOH_1.510.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b2cf07afbd1926b6f3e4e37f4c72e25e4562e227
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0041_x_0.8145_qNH_1.136_qOH_1.510.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.814506 q_nh=1.135607 q_oh=1.510407
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0904414058 -0.3861556835  0.7082846761
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0042_x_0.8216_qNH_1.141_qOH_1.504.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0042_x_0.8216_qNH_1.141_qOH_1.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2b410ddf67d661b453ef71264a3732eaae823394
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0042_x_0.8216_qNH_1.141_qOH_1.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.821551 q_nh=1.140670 q_oh=1.504410
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0860586166 -0.3879548199  0.7134987712
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0043_x_0.8286_qNH_1.146_qOH_1.498.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0043_x_0.8286_qNH_1.146_qOH_1.498.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c39651ad49eeadd6de494e60e410685c0e0cb57e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0043_x_0.8286_qNH_1.146_qOH_1.498.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.828596 q_nh=1.145755 q_oh=1.498423
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0816758275 -0.3897539862  0.7187129259
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0044_x_0.8356_qNH_1.151_qOH_1.492.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0044_x_0.8356_qNH_1.151_qOH_1.492.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..78baf02e0c1a9bce3005dc26c573258dc1d3ef81
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0044_x_0.8356_qNH_1.151_qOH_1.492.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.835641 q_nh=1.150860 q_oh=1.492445
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0772930384 -0.3915531226  0.7239270210
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0045_x_0.8427_qNH_1.156_qOH_1.486.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0045_x_0.8427_qNH_1.156_qOH_1.486.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..32c469717077ab1861f14cec71128192330f1fa4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0045_x_0.8427_qNH_1.156_qOH_1.486.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.842686 q_nh=1.155986 q_oh=1.486477
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0729102492 -0.3933522888  0.7291411161
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0046_x_0.8497_qNH_1.161_qOH_1.481.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0046_x_0.8497_qNH_1.161_qOH_1.481.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..24cda87bbceae72e53674a1f5d0f299681df06e4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0046_x_0.8497_qNH_1.161_qOH_1.481.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.849731 q_nh=1.161131 q_oh=1.480518
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0685274601 -0.3951514252  0.7343552113
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0047_x_0.8568_qNH_1.166_qOH_1.475.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0047_x_0.8568_qNH_1.166_qOH_1.475.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6d167dfaa7c9a451aa984793d165a278ce089f89
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0047_x_0.8568_qNH_1.166_qOH_1.475.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.856776 q_nh=1.166297 q_oh=1.474568
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0641446710 -0.3969505765  0.7395693064
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0048_x_0.8638_qNH_1.171_qOH_1.469.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0048_x_0.8638_qNH_1.171_qOH_1.469.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d7ebc3a448e44f1eca2f55738cc6afb4a65469c2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0048_x_0.8638_qNH_1.171_qOH_1.469.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.863821 q_nh=1.171482 q_oh=1.468628
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0597618818 -0.3987497278  0.7447834611
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0049_x_0.8709_qNH_1.177_qOH_1.463.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0049_x_0.8709_qNH_1.177_qOH_1.463.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..65ec9032ce28ba0acc5431d78153bd772de050de
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0049_x_0.8709_qNH_1.177_qOH_1.463.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.870866 q_nh=1.176686 q_oh=1.462698
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0553790927 -0.4005488791  0.7499975562
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0050_x_0.8779_qNH_1.182_qOH_1.457.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0050_x_0.8779_qNH_1.182_qOH_1.457.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..53f00e9823285f0ba9ea014e6e06a7e0bff6c3ef
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0050_x_0.8779_qNH_1.182_qOH_1.457.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.877911 q_nh=1.181910 q_oh=1.456778
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0509962440 -0.4023480304  0.7552117109
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0051_x_0.8850_qNH_1.187_qOH_1.451.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0051_x_0.8850_qNH_1.187_qOH_1.451.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5064aaae8c0980c2aa20b1b495cd1a44028f2b8b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0051_x_0.8850_qNH_1.187_qOH_1.451.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.884956 q_nh=1.187152 q_oh=1.450868
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0466135144 -0.4041471817  0.7604258060
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0052_x_0.8920_qNH_1.192_qOH_1.445.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0052_x_0.8920_qNH_1.192_qOH_1.445.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9d040c77d0ca884719b67a35a55cae947afaf7e1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0052_x_0.8920_qNH_1.192_qOH_1.445.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.892001 q_nh=1.192413 q_oh=1.444968
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0422306657 -0.4059463330  0.7656399608
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0053_x_0.8990_qNH_1.198_qOH_1.439.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0053_x_0.8990_qNH_1.198_qOH_1.439.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a42080cbc3f52e13389a851b44c15fdb4ee576db
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0053_x_0.8990_qNH_1.198_qOH_1.439.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.899046 q_nh=1.197693 q_oh=1.439079
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0378478765 -0.4077454843  0.7708540559
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0054_x_0.9061_qNH_1.203_qOH_1.433.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0054_x_0.9061_qNH_1.203_qOH_1.433.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5a61173fc5d7ca1c9011bdaefcc8c735c749663a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0054_x_0.9061_qNH_1.203_qOH_1.433.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.906091 q_nh=1.202990 q_oh=1.433200
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0334650874 -0.4095446207  0.7760681510
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0055_x_0.9131_qNH_1.208_qOH_1.427.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0055_x_0.9131_qNH_1.208_qOH_1.427.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a87e66bec81e8e7a5ed3a65bfa79890985cc836a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0055_x_0.9131_qNH_1.208_qOH_1.427.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.913136 q_nh=1.208305 q_oh=1.427331
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0290822983 -0.4113437869  0.7812822461
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0056_x_0.9202_qNH_1.214_qOH_1.421.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0056_x_0.9202_qNH_1.214_qOH_1.421.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..34fc69d31bce887f18ca2f7a57b2b9fbcd49a9e2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0056_x_0.9202_qNH_1.214_qOH_1.421.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.920182 q_nh=1.213638 q_oh=1.421473
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0246995091 -0.4131429233  0.7864963412
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0057_x_0.9272_qNH_1.219_qOH_1.416.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0057_x_0.9272_qNH_1.219_qOH_1.416.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2c5e41b668ff68d41464d12eaa567a5f1bf23c3e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0057_x_0.9272_qNH_1.219_qOH_1.416.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.927227 q_nh=1.218988 q_oh=1.415626
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0203167200 -0.4149420895  0.7917104959
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0058_x_0.9343_qNH_1.224_qOH_1.410.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0058_x_0.9343_qNH_1.224_qOH_1.410.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..13d45ef5d8e1ad836f10f69603e2cae22e9de6f1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0058_x_0.9343_qNH_1.224_qOH_1.410.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.934272 q_nh=1.224356 q_oh=1.409790
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0159339309 -0.4167412259  0.7969245911
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0059_x_0.9413_qNH_1.230_qOH_1.404.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0059_x_0.9413_qNH_1.230_qOH_1.404.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1bdcd679d029e4443a3ed2ea951c640f5422a5b3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0059_x_0.9413_qNH_1.230_qOH_1.404.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.941317 q_nh=1.229740 q_oh=1.403965
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0115511417 -0.4185403772  0.8021386862
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0060_x_0.9484_qNH_1.235_qOH_1.398.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0060_x_0.9484_qNH_1.235_qOH_1.398.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..725afc51e90034e2eb6a5f72155e39e30b39d717
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0060_x_0.9484_qNH_1.235_qOH_1.398.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.948362 q_nh=1.235141 q_oh=1.398152
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0071683526 -0.4203395285  0.8073528409
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0061_x_0.9554_qNH_1.241_qOH_1.392.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0061_x_0.9554_qNH_1.241_qOH_1.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..abaef4456981ce3cec23cfbe32e21b8a0788467b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0061_x_0.9554_qNH_1.241_qOH_1.392.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.955407 q_nh=1.240558 q_oh=1.392349
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -2.0027855635 -0.4221386798  0.8125669360
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0062_x_0.9625_qNH_1.246_qOH_1.387.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0062_x_0.9625_qNH_1.246_qOH_1.387.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..64aa1e022d5f5da28aac4717c72d76396fd21c6c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0062_x_0.9625_qNH_1.246_qOH_1.387.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.962452 q_nh=1.245992 q_oh=1.386558
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9984027743 -0.4239378311  0.8177810907
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0063_x_0.9695_qNH_1.251_qOH_1.381.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0063_x_0.9695_qNH_1.251_qOH_1.381.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c4d178e686c10b7a618c40d442f36abdb10b8b7b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0063_x_0.9695_qNH_1.251_qOH_1.381.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.969497 q_nh=1.251442 q_oh=1.380779
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9940199852 -0.4257369824  0.8229951859
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0064_x_0.9765_qNH_1.257_qOH_1.375.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0064_x_0.9765_qNH_1.257_qOH_1.375.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..be2b78897cc1a4163907ff073e721df43c7d4f0f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0064_x_0.9765_qNH_1.257_qOH_1.375.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.976542 q_nh=1.256908 q_oh=1.375012
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9896371365 -0.4275361337  0.8282092810
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0065_x_0.9836_qNH_1.262_qOH_1.369.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0065_x_0.9836_qNH_1.262_qOH_1.369.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7880b555c96f5128477915442fe39ce176d09642
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0065_x_0.9836_qNH_1.262_qOH_1.369.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.983587 q_nh=1.262389 q_oh=1.369256
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9852543473 -0.4293352701  0.8334233761
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0066_x_0.9906_qNH_1.268_qOH_1.364.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0066_x_0.9906_qNH_1.268_qOH_1.364.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..43f846f5e5112ca80bd339ea4ce7bb659e380996
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0066_x_0.9906_qNH_1.268_qOH_1.364.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.990632 q_nh=1.267886 q_oh=1.363513
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9808716178 -0.4311344363  0.8386374712
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0067_x_0.9977_qNH_1.273_qOH_1.358.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0067_x_0.9977_qNH_1.273_qOH_1.358.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0d2d2416a34ed5d86d03af5e44c3bcfdb0aff696
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0067_x_0.9977_qNH_1.273_qOH_1.358.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=0.997677 q_nh=1.273398 q_oh=1.357782
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9764887691 -0.4329335727  0.8438516259
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0068_x_1.0047_qNH_1.279_qOH_1.352.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0068_x_1.0047_qNH_1.279_qOH_1.352.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c22425baa72ae0fd7f9d4cc7d1bab3d550a6cd43
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0068_x_1.0047_qNH_1.279_qOH_1.352.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.004722 q_nh=1.278925 q_oh=1.352063
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9721059799 -0.4347327389  0.8490657806
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0069_x_1.0118_qNH_1.284_qOH_1.346.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0069_x_1.0118_qNH_1.284_qOH_1.346.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e8b7db742aaebd13baab1def844dd54f3fa7d48f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0069_x_1.0118_qNH_1.284_qOH_1.346.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.011767 q_nh=1.284467 q_oh=1.346357
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9677231908 -0.4365318753  0.8542798758
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0070_x_1.0188_qNH_1.290_qOH_1.341.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0070_x_1.0188_qNH_1.290_qOH_1.341.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f8565bd0323d0cbc3803a6be48a3de186b6cac53
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0070_x_1.0188_qNH_1.290_qOH_1.341.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.018812 q_nh=1.290024 q_oh=1.340664
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9633404016 -0.4383310415  0.8594939709
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0071_x_1.0259_qNH_1.296_qOH_1.335.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0071_x_1.0259_qNH_1.296_qOH_1.335.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d63b1f9b16b98f7aa9d1d8bc22997e31f18b52de
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0071_x_1.0259_qNH_1.296_qOH_1.335.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.025857 q_nh=1.295595 q_oh=1.334983
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9589576125 -0.4401301779  0.8647080660
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0072_x_1.0329_qNH_1.301_qOH_1.329.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0072_x_1.0329_qNH_1.301_qOH_1.329.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2813bda5e909c88653fa3670cfbe4d42b13bc343
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0072_x_1.0329_qNH_1.301_qOH_1.329.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.032902 q_nh=1.301180 q_oh=1.329316
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9545748830 -0.4419293143  0.8699221611
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0073_x_1.0399_qNH_1.307_qOH_1.324.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0073_x_1.0399_qNH_1.307_qOH_1.324.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ba68c128e57c6f44cb417341e333116f3811db28
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0073_x_1.0399_qNH_1.307_qOH_1.324.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.039947 q_nh=1.306780 q_oh=1.323661
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9501919746 -0.4437284805  0.8751363158
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0074_x_1.0470_qNH_1.312_qOH_1.318.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0074_x_1.0470_qNH_1.312_qOH_1.318.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0c5fb11aa9342e6e8884d3afc7244ff69ddd14cf
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0074_x_1.0470_qNH_1.312_qOH_1.318.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.046993 q_nh=1.312393 q_oh=1.318021
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9458092451 -0.4455276467  0.8803504109
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0075_x_1.0540_qNH_1.318_qOH_1.312.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0075_x_1.0540_qNH_1.318_qOH_1.312.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..27cedcc2a2489eff09d99fb5c10854405ac68c96
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0075_x_1.0540_qNH_1.318_qOH_1.312.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.054038 q_nh=1.318021 q_oh=1.312393
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9414264560 -0.4473267831  0.8855645061
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0076_x_1.0611_qNH_1.324_qOH_1.307.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0076_x_1.0611_qNH_1.324_qOH_1.307.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..57a81521cf72b395d6714e12b1078fdda18e0da1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0076_x_1.0611_qNH_1.324_qOH_1.307.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.061083 q_nh=1.323661 q_oh=1.306780
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9370436668 -0.4491259195  0.8907786608
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0077_x_1.0681_qNH_1.329_qOH_1.301.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0077_x_1.0681_qNH_1.329_qOH_1.301.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0b7a6cde3851bfcfa787fd51821aa9baf36032eb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0077_x_1.0681_qNH_1.329_qOH_1.301.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.068128 q_nh=1.329316 q_oh=1.301180
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9326608181 -0.4509250857  0.8959928155
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0078_x_1.0752_qNH_1.335_qOH_1.296.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0078_x_1.0752_qNH_1.335_qOH_1.296.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..70f8d2dc1b454f87047f89a9fe01adbf0cc398f7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0078_x_1.0752_qNH_1.335_qOH_1.296.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.075173 q_nh=1.334983 q_oh=1.295595
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9282780290 -0.4527242519  0.9012069106
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0079_x_1.0822_qNH_1.341_qOH_1.290.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0079_x_1.0822_qNH_1.341_qOH_1.290.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8d11677b524e9a88b379b003a9d3fb6af109e696
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0079_x_1.0822_qNH_1.341_qOH_1.290.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.082218 q_nh=1.340663 q_oh=1.290024
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9238952398 -0.4545233883  0.9064210057
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0080_x_1.0893_qNH_1.346_qOH_1.284.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0080_x_1.0893_qNH_1.346_qOH_1.284.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c2b142c852610b94f8c71a93a9c1043ae895b6f4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0080_x_1.0893_qNH_1.346_qOH_1.284.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.089263 q_nh=1.346357 q_oh=1.284467
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9195125103 -0.4563225247  0.9116351008
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0081_x_1.0963_qNH_1.352_qOH_1.279.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0081_x_1.0963_qNH_1.352_qOH_1.279.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f5be0dfdc6a6de1b446906637eab1f2501f7f7b4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0081_x_1.0963_qNH_1.352_qOH_1.279.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.096308 q_nh=1.352063 q_oh=1.278925
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9151297212 -0.4581216611  0.9168491960
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0082_x_1.1034_qNH_1.358_qOH_1.273.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0082_x_1.1034_qNH_1.358_qOH_1.273.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5c47e1e8e6a9f17b05f08ae2629f7ebebe57c420
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0082_x_1.1034_qNH_1.358_qOH_1.273.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.103353 q_nh=1.357782 q_oh=1.273398
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9107468724 -0.4599208571  0.9220634103
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0083_x_1.1104_qNH_1.364_qOH_1.268.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0083_x_1.1104_qNH_1.364_qOH_1.268.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b1f24cf20ea70133545ff3ca177e48421720cb0c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0083_x_1.1104_qNH_1.364_qOH_1.268.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.110398 q_nh=1.363513 q_oh=1.267886
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9063640833 -0.4617199935  0.9272775054
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0084_x_1.1174_qNH_1.369_qOH_1.262.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0084_x_1.1174_qNH_1.369_qOH_1.262.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a70847eb537fbdb619b3227d1314672da01da2c8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0084_x_1.1174_qNH_1.369_qOH_1.262.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.117443 q_nh=1.369256 q_oh=1.262389
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.9019812942 -0.4635191299  0.9324916005
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0085_x_1.1245_qNH_1.375_qOH_1.257.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0085_x_1.1245_qNH_1.375_qOH_1.257.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d47d25bce97db0fb510d42155432989c53ca122f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0085_x_1.1245_qNH_1.375_qOH_1.257.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.124488 q_nh=1.375012 q_oh=1.256908
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8975985050 -0.4653182663  0.9377056956
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0086_x_1.1315_qNH_1.381_qOH_1.251.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0086_x_1.1315_qNH_1.381_qOH_1.251.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..619958c7b9890a8dd2eff1ce286128ed9fc57473
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0086_x_1.1315_qNH_1.381_qOH_1.251.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.131533 q_nh=1.380779 q_oh=1.251442
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8932157159 -0.4671174027  0.9429197907
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0087_x_1.1386_qNH_1.387_qOH_1.246.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0087_x_1.1386_qNH_1.387_qOH_1.246.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8bd2dedbcc5910d45597c033f9d55cd9eb1a288a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0087_x_1.1386_qNH_1.387_qOH_1.246.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.138578 q_nh=1.386558 q_oh=1.245992
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8888328671 -0.4689165987  0.9481339455
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0088_x_1.1456_qNH_1.392_qOH_1.241.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0088_x_1.1456_qNH_1.392_qOH_1.241.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fbe3f40761ee3860b7cf68a3e3a04b4a2caf524f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0088_x_1.1456_qNH_1.392_qOH_1.241.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.145623 q_nh=1.392349 q_oh=1.240559
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8844501376 -0.4707157351  0.9533480406
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0089_x_1.1527_qNH_1.398_qOH_1.235.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0089_x_1.1527_qNH_1.398_qOH_1.235.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..41cebe93d186542a7f301cf6c75dc417d3899a1f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0089_x_1.1527_qNH_1.398_qOH_1.235.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.152668 q_nh=1.398151 q_oh=1.235141
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8800673485 -0.4725148715  0.9585621357
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0090_x_1.1597_qNH_1.404_qOH_1.230.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0090_x_1.1597_qNH_1.404_qOH_1.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6a64961741809f4c54119824b27847d54022196a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0090_x_1.1597_qNH_1.404_qOH_1.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.159713 q_nh=1.403965 q_oh=1.229740
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8756845593 -0.4743140079  0.9637762308
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0091_x_1.1668_qNH_1.410_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0091_x_1.1668_qNH_1.410_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3530445d92c167e94f245262bca26fa57e9504cb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0091_x_1.1668_qNH_1.410_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.166758 q_nh=1.409790 q_oh=1.224356
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8713017702 -0.4761131741  0.9689903259
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0092_x_1.1738_qNH_1.416_qOH_1.219.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0092_x_1.1738_qNH_1.416_qOH_1.219.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cca3a0301cfdd7c48be3350ea5d64e405f1600f2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0092_x_1.1738_qNH_1.416_qOH_1.219.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.173804 q_nh=1.415626 q_oh=1.218988
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8669189215 -0.4779123403  0.9742045403
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0093_x_1.1808_qNH_1.421_qOH_1.214.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0093_x_1.1808_qNH_1.421_qOH_1.214.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..289a14964bbc1daed7430e626f273ca7797b9e7f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0093_x_1.1808_qNH_1.421_qOH_1.214.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.180849 q_nh=1.421473 q_oh=1.213638
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8625361323 -0.4797114767  0.9794186354
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0094_x_1.1879_qNH_1.427_qOH_1.208.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0094_x_1.1879_qNH_1.427_qOH_1.208.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7c48d7db4add3d542a897f7941e2a34da3ea9b88
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0094_x_1.1879_qNH_1.427_qOH_1.208.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.187894 q_nh=1.427331 q_oh=1.208305
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8581534028 -0.4815106131  0.9846327305
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0095_x_1.1949_qNH_1.433_qOH_1.203.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0095_x_1.1949_qNH_1.433_qOH_1.203.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5611e4309ae18e9c5a694e93a83eab4f3b612d4b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0095_x_1.1949_qNH_1.433_qOH_1.203.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.194939 q_nh=1.433200 q_oh=1.202990
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8537706137 -0.4833097793  0.9898468256
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0096_x_1.2020_qNH_1.439_qOH_1.198.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0096_x_1.2020_qNH_1.439_qOH_1.198.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..95efbb52b4a713c7d61b45864b4555587d9e061c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0096_x_1.2020_qNH_1.439_qOH_1.198.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.201984 q_nh=1.439079 q_oh=1.197693
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8493877649 -0.4851089455  0.9950609803
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0097_x_1.2090_qNH_1.445_qOH_1.192.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0097_x_1.2090_qNH_1.445_qOH_1.192.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6d313be0f271181cc7e49ca16153dfef7c52bcbe
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0097_x_1.2090_qNH_1.445_qOH_1.192.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.209029 q_nh=1.444968 q_oh=1.192413
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8450049758 -0.4869080819  1.0002750754
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0098_x_1.2161_qNH_1.451_qOH_1.187.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0098_x_1.2161_qNH_1.451_qOH_1.187.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..97577db7e870b1f471ccfe953b83ac41d1993a21
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0098_x_1.2161_qNH_1.451_qOH_1.187.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.216074 q_nh=1.450868 q_oh=1.187152
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8406221867 -0.4887072183  1.0054891706
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0099_x_1.2231_qNH_1.457_qOH_1.182.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0099_x_1.2231_qNH_1.457_qOH_1.182.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ba7087dbce7a63eef5110223197904493211314c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0099_x_1.2231_qNH_1.457_qOH_1.182.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.223119 q_nh=1.456778 q_oh=1.181910
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8362393975 -0.4905063845  1.0107032657
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0100_x_1.2302_qNH_1.463_qOH_1.177.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0100_x_1.2302_qNH_1.463_qOH_1.177.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..28ff5d6564c4bcfd2113ea99b28a1a943b8c38de
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0100_x_1.2302_qNH_1.463_qOH_1.177.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.230164 q_nh=1.462698 q_oh=1.176687
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8318566084 -0.4923055209  1.0159173608
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0101_x_1.2372_qNH_1.469_qOH_1.171.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0101_x_1.2372_qNH_1.469_qOH_1.171.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c61ae13094290497e978341f0a3e2f893b5466cc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0101_x_1.2372_qNH_1.469_qOH_1.171.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.237209 q_nh=1.468628 q_oh=1.171482
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8274737597 -0.4941046871  1.0211315751
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0102_x_1.2443_qNH_1.475_qOH_1.166.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0102_x_1.2443_qNH_1.475_qOH_1.166.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f34ffbeaad3e7a3ce9c2da3bac80deba428cf667
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0102_x_1.2443_qNH_1.475_qOH_1.166.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.244254 q_nh=1.474568 q_oh=1.166297
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8230910301 -0.4959038235  1.0263456702
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0103_x_1.2513_qNH_1.481_qOH_1.161.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0103_x_1.2513_qNH_1.481_qOH_1.161.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..38cb7560a8073e300234adc722cb3601d34deeb3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0103_x_1.2513_qNH_1.481_qOH_1.161.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.251299 q_nh=1.480518 q_oh=1.161131
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8187082410 -0.4977029897  1.0315597653
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0104_x_1.2583_qNH_1.486_qOH_1.156.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0104_x_1.2583_qNH_1.486_qOH_1.156.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e7b7ce68cf4c3b90de149272d47c4b8f5b2adf82
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0104_x_1.2583_qNH_1.486_qOH_1.156.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.258344 q_nh=1.486477 q_oh=1.155986
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8143254519 -0.4995021261  1.0367738605
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0105_x_1.2654_qNH_1.492_qOH_1.151.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0105_x_1.2654_qNH_1.492_qOH_1.151.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..257471e059554c035a10952dd6d048f227a40535
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0105_x_1.2654_qNH_1.492_qOH_1.151.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.265389 q_nh=1.492445 q_oh=1.150860
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8099426627 -0.5013012625  1.0419879556
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0106_x_1.2724_qNH_1.498_qOH_1.146.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0106_x_1.2724_qNH_1.498_qOH_1.146.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c6c076df39a64c2dc78d24adf9225724504a2ce2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0106_x_1.2724_qNH_1.498_qOH_1.146.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.272434 q_nh=1.498423 q_oh=1.145755
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8055598140 -0.5031004287  1.0472021103
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0107_x_1.2795_qNH_1.504_qOH_1.141.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0107_x_1.2795_qNH_1.504_qOH_1.141.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f4b61262fde7713a065da779cd3c7a6f006dc3d3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0107_x_1.2795_qNH_1.504_qOH_1.141.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.279479 q_nh=1.504410 q_oh=1.140670
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.8011770248 -0.5048995949  1.0524162054
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0108_x_1.2865_qNH_1.510_qOH_1.136.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0108_x_1.2865_qNH_1.510_qOH_1.136.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..284f93ce5ea567faa7be1dfbe2a6fbc8a30668c8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0108_x_1.2865_qNH_1.510_qOH_1.136.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.286524 q_nh=1.510407 q_oh=1.135607
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7967942357 -0.5066987313  1.0576303005
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0109_x_1.2936_qNH_1.516_qOH_1.131.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0109_x_1.2936_qNH_1.516_qOH_1.131.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0e53d1e2c37e42850ed576f82ec2ad0b4cb2f86b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0109_x_1.2936_qNH_1.516_qOH_1.131.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.293569 q_nh=1.516412 q_oh=1.130564
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7924115062 -0.5084978677  1.0628443956
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0110_x_1.3006_qNH_1.522_qOH_1.126.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0110_x_1.3006_qNH_1.522_qOH_1.126.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f036124b0618297094c11e799e1cbe253a3fd87d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0110_x_1.3006_qNH_1.522_qOH_1.126.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.300615 q_nh=1.522426 q_oh=1.125544
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7880287170 -0.5102970041  1.0680584908
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0111_x_1.3077_qNH_1.528_qOH_1.121.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0111_x_1.3077_qNH_1.528_qOH_1.121.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..92c807ca0ddc2bc19349474bdb2f7ba901f8d54c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0111_x_1.3077_qNH_1.528_qOH_1.121.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.307660 q_nh=1.528449 q_oh=1.120545
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7836458683 -0.5120962001  1.0732727051
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0112_x_1.3147_qNH_1.534_qOH_1.116.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0112_x_1.3147_qNH_1.534_qOH_1.116.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..70ca7e042b760c6503c019124a4abeb4a5b1fec5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0112_x_1.3147_qNH_1.534_qOH_1.116.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.314705 q_nh=1.534481 q_oh=1.115568
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7792630792 -0.5138953365  1.0784868002
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0113_x_1.3217_qNH_1.541_qOH_1.111.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0113_x_1.3217_qNH_1.541_qOH_1.111.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b0c790ccc3482fdc7c22cc12d87a2a98314c5ba0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0113_x_1.3217_qNH_1.541_qOH_1.111.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.321750 q_nh=1.540521 q_oh=1.110613
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7748802900 -0.5156944729  1.0837008953
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0114_x_1.3288_qNH_1.547_qOH_1.106.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0114_x_1.3288_qNH_1.547_qOH_1.106.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fcd8e13721c55977551810dbf4b907939afea06d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0114_x_1.3288_qNH_1.547_qOH_1.106.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.328795 q_nh=1.546570 q_oh=1.105681
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7704975009 -0.5174936093  1.0889149904
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0115_x_1.3358_qNH_1.553_qOH_1.101.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0115_x_1.3358_qNH_1.553_qOH_1.101.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..be1bf5591a558d4266832a4758f87a7a0de38230
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0115_x_1.3358_qNH_1.553_qOH_1.101.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.335840 q_nh=1.552627 q_oh=1.100772
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7661147714 -0.5192927755  1.0941290855
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0116_x_1.3429_qNH_1.559_qOH_1.096.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0116_x_1.3429_qNH_1.559_qOH_1.096.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f10bb1c0bb6066a4adcfbfd8cca67e7817449dfe
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0116_x_1.3429_qNH_1.559_qOH_1.096.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.342885 q_nh=1.558693 q_oh=1.095887
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7617319226 -0.5210919417  1.0993432403
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0117_x_1.3499_qNH_1.565_qOH_1.091.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0117_x_1.3499_qNH_1.565_qOH_1.091.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5f72d3ae64ec60b111c52b7b983838d9cff7d81c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0117_x_1.3499_qNH_1.565_qOH_1.091.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.349930 q_nh=1.564766 q_oh=1.091025
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7573491335 -0.5228910781  1.1045573354
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0118_x_1.3570_qNH_1.571_qOH_1.086.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0118_x_1.3570_qNH_1.571_qOH_1.086.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..867b6ab74606c3407ca70700b133f3eadb5630f0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0118_x_1.3570_qNH_1.571_qOH_1.086.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.356975 q_nh=1.570848 q_oh=1.086187
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7529663444 -0.5246902145  1.1097714305
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0119_x_1.3640_qNH_1.577_qOH_1.081.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0119_x_1.3640_qNH_1.577_qOH_1.081.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..41784916774950fea49ef8db64584866bffc506a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0119_x_1.3640_qNH_1.577_qOH_1.081.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.364020 q_nh=1.576938 q_oh=1.081373
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7485835552 -0.5264893807  1.1149855256
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0120_x_1.3711_qNH_1.583_qOH_1.077.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0120_x_1.3711_qNH_1.583_qOH_1.077.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0863a39c8e814ce340420bd0b77d4a47f3c31ac7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0120_x_1.3711_qNH_1.583_qOH_1.077.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.371065 q_nh=1.583036 q_oh=1.076584
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7442007065 -0.5282885469  1.1201997399
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0121_x_1.3781_qNH_1.589_qOH_1.072.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0121_x_1.3781_qNH_1.589_qOH_1.072.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..47a3692222a49db1db0382139829d85eef3f7f49
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0121_x_1.3781_qNH_1.589_qOH_1.072.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.378110 q_nh=1.589141 q_oh=1.071819
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7398179173 -0.5300876833  1.1254138350
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0122_x_1.3852_qNH_1.595_qOH_1.067.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0122_x_1.3852_qNH_1.595_qOH_1.067.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d2e3d2636261b93169867dace2e72a2ef08d94c4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0122_x_1.3852_qNH_1.595_qOH_1.067.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.385155 q_nh=1.595255 q_oh=1.067080
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7354351282 -0.5318868198  1.1306279302
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0123_x_1.3922_qNH_1.601_qOH_1.062.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0123_x_1.3922_qNH_1.601_qOH_1.062.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1ed4d3bbb6c8439ee2dc9f4eafc4e7342a6c7b6f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0123_x_1.3922_qNH_1.601_qOH_1.062.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.392200 q_nh=1.601376 q_oh=1.062367
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7310523987 -0.5336859860  1.1358420253
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0124_x_1.3992_qNH_1.608_qOH_1.058.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0124_x_1.3992_qNH_1.608_qOH_1.058.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..538c42c0885f2132354356c66bf87c9501ee487b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0124_x_1.3992_qNH_1.608_qOH_1.058.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.399245 q_nh=1.607504 q_oh=1.057679
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7266696095 -0.5354851224  1.1410561204
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0125_x_1.4063_qNH_1.614_qOH_1.053.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0125_x_1.4063_qNH_1.614_qOH_1.053.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..84a0ad2dd5bd22195525d83abb233f997083645d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0125_x_1.4063_qNH_1.614_qOH_1.053.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.406290 q_nh=1.613641 q_oh=1.053018
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7222867608 -0.5372842886  1.1462703347
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0126_x_1.4133_qNH_1.620_qOH_1.048.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0126_x_1.4133_qNH_1.620_qOH_1.048.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..84e40536749b34329067678e4e25f00191b6c7bf
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0126_x_1.4133_qNH_1.620_qOH_1.048.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.413335 q_nh=1.619784 q_oh=1.048383
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7179039717 -0.5390834250  1.1514844298
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0127_x_1.4204_qNH_1.626_qOH_1.044.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0127_x_1.4204_qNH_1.626_qOH_1.044.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1179cf4ac01804ca8cdf12114189e0295d899ccb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0127_x_1.4204_qNH_1.626_qOH_1.044.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.420380 q_nh=1.625935 q_oh=1.043775
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7135211825 -0.5408825912  1.1566985250
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0128_x_1.4274_qNH_1.632_qOH_1.039.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0128_x_1.4274_qNH_1.632_qOH_1.039.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0f46c4cd793c9363ef0716afe6fbcb174e2ce6f8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0128_x_1.4274_qNH_1.632_qOH_1.039.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.427426 q_nh=1.632093 q_oh=1.039195
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7091383934 -0.5426817276  1.1619126201
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0129_x_1.4345_qNH_1.638_qOH_1.035.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0129_x_1.4345_qNH_1.638_qOH_1.035.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..edd128605e01125e70e68d813bd63a162300d624
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0129_x_1.4345_qNH_1.638_qOH_1.035.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.434471 q_nh=1.638258 q_oh=1.034642
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7047556639 -0.5444808640  1.1671267152
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0130_x_1.4415_qNH_1.644_qOH_1.030.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0130_x_1.4415_qNH_1.644_qOH_1.030.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cbd55eaa8e94a850dac12ca5732a0a7630adee1c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0130_x_1.4415_qNH_1.644_qOH_1.030.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.441516 q_nh=1.644430 q_oh=1.030118
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7003727555 -0.5462800302  1.1723408103
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0131_x_1.4486_qNH_1.651_qOH_1.026.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0131_x_1.4486_qNH_1.651_qOH_1.026.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d29fe41c47f69c8ca516cf05d6637b5366c09e81
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0131_x_1.4486_qNH_1.651_qOH_1.026.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.448561 q_nh=1.650609 q_oh=1.025622
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6959900260 -0.5480791964  1.1775549054
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0132_x_1.4556_qNH_1.657_qOH_1.021.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0132_x_1.4556_qNH_1.657_qOH_1.021.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0759e360e081fe9c0bb94bc514720219d08cc4ea
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0132_x_1.4556_qNH_1.657_qOH_1.021.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.455606 q_nh=1.656795 q_oh=1.021154
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6916072369 -0.5498783328  1.1827690005
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0133_x_1.4627_qNH_1.663_qOH_1.017.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0133_x_1.4627_qNH_1.663_qOH_1.017.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..98a619e912418f957edd6afd7a30be84f7211927
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0133_x_1.4627_qNH_1.663_qOH_1.017.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.462651 q_nh=1.662988 q_oh=1.016716
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6872244477 -0.5516774692  1.1879830956
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0134_x_1.4697_qNH_1.669_qOH_1.012.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0134_x_1.4697_qNH_1.669_qOH_1.012.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..128518e913c9488b0ea9ed4b054be9b25982a41b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0134_x_1.4697_qNH_1.669_qOH_1.012.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.469696 q_nh=1.669188 q_oh=1.012307
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6828416586 -0.5534766056  1.1931971908
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0135_x_1.4767_qNH_1.675_qOH_1.008.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0135_x_1.4767_qNH_1.675_qOH_1.008.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5cc0b789f4e5dbef422619ae647c5acaafa96d78
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0135_x_1.4767_qNH_1.675_qOH_1.008.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.476741 q_nh=1.675395 q_oh=1.007929
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6784588099 -0.5552758016  1.1984114051
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0136_x_1.4838_qNH_1.682_qOH_1.004.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0136_x_1.4838_qNH_1.682_qOH_1.004.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..56720791731e102ce7d8dd502b4574cd9d4050fb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0136_x_1.4838_qNH_1.682_qOH_1.004.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.483786 q_nh=1.681607 q_oh=1.003580
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6740760207 -0.5570749380  1.2036255002
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0137_x_1.4908_qNH_1.688_qOH_0.999.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0137_x_1.4908_qNH_1.688_qOH_0.999.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..27cb3efabd9442380387ebbc1caedd8ddfeee043
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0137_x_1.4908_qNH_1.688_qOH_0.999.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.490831 q_nh=1.687827 q_oh=0.999263
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6696932912 -0.5588740744  1.2088395953
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0138_x_1.4979_qNH_1.694_qOH_0.995.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0138_x_1.4979_qNH_1.694_qOH_0.995.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6bb62d3ef52cf7d552f854134ff04cd849aeb9e6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0138_x_1.4979_qNH_1.694_qOH_0.995.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.497876 q_nh=1.694053 q_oh=0.994976
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6653105021 -0.5606732108  1.2140536904
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0139_x_1.5049_qNH_1.700_qOH_0.991.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0139_x_1.5049_qNH_1.700_qOH_0.991.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bbed1d3baeacc4934411ea04cfd75ad235a0b7e8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0139_x_1.5049_qNH_1.700_qOH_0.991.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.504921 q_nh=1.700286 q_oh=0.990722
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6609276533 -0.5624724068  1.2192679048
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0140_x_1.5120_qNH_1.707_qOH_0.986.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0140_x_1.5120_qNH_1.707_qOH_0.986.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..60e66ba9d623346580932fec5e7adc81eca61c5e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0140_x_1.5120_qNH_1.707_qOH_0.986.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.511966 q_nh=1.706524 q_oh=0.986499
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6565448642 -0.5642715432  1.2244819999
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0141_x_1.5190_qNH_1.713_qOH_0.982.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0141_x_1.5190_qNH_1.713_qOH_0.982.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8b2103dcd1b2a3772d2ca76642e29436bedbe690
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0141_x_1.5190_qNH_1.713_qOH_0.982.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.519011 q_nh=1.712769 q_oh=0.982308
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6521620750 -0.5660706796  1.2296960950
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0142_x_1.5261_qNH_1.719_qOH_0.978.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0142_x_1.5261_qNH_1.719_qOH_0.978.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..197a7d4ce5bfd4938f74d2aca04fccd4077bab6d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0142_x_1.5261_qNH_1.719_qOH_0.978.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.526056 q_nh=1.719020 q_oh=0.978150
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6477792859 -0.5678698160  1.2349101901
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0143_x_1.5331_qNH_1.725_qOH_0.974.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0143_x_1.5331_qNH_1.725_qOH_0.974.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e2c2889d4cb71bfaa7f2a5934df6a4b7b5ece90d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0143_x_1.5331_qNH_1.725_qOH_0.974.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.533101 q_nh=1.725278 q_oh=0.974026
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6433964968 -0.5696689524  1.2401242852
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0144_x_1.5401_qNH_1.732_qOH_0.970.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0144_x_1.5401_qNH_1.732_qOH_0.970.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e65fb42c10e4b307e1914cdc768c9d7237907716
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0144_x_1.5401_qNH_1.732_qOH_0.970.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.540146 q_nh=1.731541 q_oh=0.969935
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6390136480 -0.5714681484  1.2453384995
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0145_x_1.5472_qNH_1.738_qOH_0.966.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0145_x_1.5472_qNH_1.738_qOH_0.966.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3ed4d50b636db191c510e8916f543972a76a53a5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0145_x_1.5472_qNH_1.738_qOH_0.966.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.547191 q_nh=1.737810 q_oh=0.965878
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6346309185 -0.5732672848  1.2505525947
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0146_x_1.5542_qNH_1.744_qOH_0.962.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0146_x_1.5542_qNH_1.744_qOH_0.962.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5fbf4ce2ed765a70eeda612dd814e51ae2ac3235
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0146_x_1.5542_qNH_1.744_qOH_0.962.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.554237 q_nh=1.744085 q_oh=0.961856
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6302481294 -0.5750664212  1.2557666898
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0147_x_1.5613_qNH_1.750_qOH_0.958.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0147_x_1.5613_qNH_1.750_qOH_0.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3d4a918547119e81f45b03a44957ddaa8123a611
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0147_x_1.5613_qNH_1.750_qOH_0.958.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.561282 q_nh=1.750367 q_oh=0.957868
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6258653402 -0.5768655576  1.2609807849
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0148_x_1.5683_qNH_1.757_qOH_0.954.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0148_x_1.5683_qNH_1.757_qOH_0.954.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b0c7fb7d3deade7b04ce3dca5a947f728af9dced
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0148_x_1.5683_qNH_1.757_qOH_0.954.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.568327 q_nh=1.756653 q_oh=0.953916
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6214825511 -0.5786647238  1.2661948800
diff --git a/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0149_x_1.5754_qNH_1.763_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0149_x_1.5754_qNH_1.763_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4905ea9dff2e686920087cf3ac86023ac68770cf
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_path_n150/xyz/path_0149_x_1.5754_qNH_1.763_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 x_along=1.575372 q_nh=1.762946 q_oh=0.950000
+C   1.5929032564  0.0982637107 -0.0609577000
+O   0.3272913098  0.3049488664 -0.7006983757
+C  -0.7256137729 -0.0359741114  0.0145717841
+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
+H   2.3396139145  0.4546743631 -0.7699931860
+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6170997024 -0.5804638900  1.2714089751