diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/README.md b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..1f9e6def6e3fa21123a9930e4a14f752e6ec182f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/README.md
@@ -0,0 +1,24 @@
+# ORCA wB97X/6-31G(d) Glycine Proton-Transfer Scan
+
+This folder contains 1285 ORCA analytical Hessian calculations for a 2D scan of
+glycine intramolecular proton transfer.
+
+- Source reaction: Transition1x `test` split, `sample_id=5`, `rxn1961`
+- Formula: `C2H5NO2`
+- Method: wB97X
+- Basis: 6-31G(d)
+- ORCA version: 6.1.1
+- Scan coordinates: `q_nh = d(N4,H9)` and `q_oh = d(O3,H9)`
+- Geometry construction: heavy atoms fixed at the Transition1x TS geometry;
+  the transferring H atom is moved to satisfy the two scan distances.
+- Geometry files: `xyz/*.xyz` in Angstrom
+- Targets: `h5/glycine_pt_scan.h5`
+- Raw ORCA outputs: `raw/orca_outputs.tar.gz`; Hessian outputs and `.hess`
+  files come from the analytical-frequency runs, and `.engrad` files come from
+  matching gradient-only ORCA runs.
+
+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 scan coordinates are stored as `q_nh_angstrom` and `q_oh_angstrom`.
+See `metadata.csv` for the per-geometry mapping.
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/h5/glycine_pt_scan.h5 b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/h5/glycine_pt_scan.h5
new file mode 100644
index 0000000000000000000000000000000000000000..4c561ed6bf93ffc8e988831ce1bf56ff68a80f46
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/h5/glycine_pt_scan.h5
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d622e0004f0550f17a8f95f0c1bb454d7507f0219da7d176bf1cf6cf0bd297c4
+size 9314723
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/metadata.csv b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/metadata.csv
new file mode 100644
index 0000000000000000000000000000000000000000..1331933499ce9374a76eb6b90787efe73ab24281
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/metadata.csv
@@ -0,0 +1,1286 @@
+name,job_id,atoms,source_path,source_format,charge,multiplicity,method,basis,energy_units,forces_units,hessian_units,q_nh_angstrom,q_oh_angstrom,energy_hartree,energy_relative_kcalmol,xyz_path,h5_path,h5_index,orca_output,terminated_normally,scf_converged
+glycine_pt_scan/grid_0000,grid_0000,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_n36/xyz/grid_0000_qNH_1.000_qOH_1.133.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,1.1328571428571428,-284.086667965758,151.51430997968603,xyz/grid_0000_qNH_1.000_qOH_1.133.xyz,h5/glycine_pt_scan.h5,0,raw/orca_outputs.tar.gz:orca_outputs/grid_0000_qNH_1.000_qOH_1.133.out,True,True
+glycine_pt_scan/grid_0001,grid_0001,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_n36/xyz/grid_0001_qNH_1.000_qOH_1.179.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,1.1785714285714284,-284.150951773665,111.17561288063952,xyz/grid_0001_qNH_1.000_qOH_1.179.xyz,h5/glycine_pt_scan.h5,1,raw/orca_outputs.tar.gz:orca_outputs/grid_0001_qNH_1.000_qOH_1.179.out,True,True
+glycine_pt_scan/grid_0002,grid_0002,10,/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_n36/xyz/grid_0002_qNH_1.000_qOH_1.224.xyz,xyz,0,1,wB97X,6-31G(d),hartree,hartree/bohr,hartree/bohr^2,1.0,1.2242857142857142,-284.186762148977,88.70426027732239,xyz/grid_0002_qNH_1.000_qOH_1.224.xyz,h5/glycine_pt_scan.h5,2,raw/orca_outputs.tar.gz:orca_outputs/grid_0002_qNH_1.000_qOH_1.224.out,True,True
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diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/raw/orca_outputs.tar.gz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/raw/orca_outputs.tar.gz
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+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/raw/orca_outputs.tar.gz
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+size 244228533
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/scan_metadata.json b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/scan_metadata.json
new file mode 100644
index 0000000000000000000000000000000000000000..83dcf8aa67ab638e73050920e0255848c8417345
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/scan_metadata.json
@@ -0,0 +1,93 @@
+{
+  "charge": 0,
+  "checkpoint": "ckpt/hip_v2.ckpt",
+  "formula": "C2H5NO2",
+  "h_atom": 9,
+  "hessian_method": "predict",
+  "model_label": "hip_v2",
+  "multiplicity": 1,
+  "n_atom": 4,
+  "n_grid_requested": 36,
+  "n_grid_written": 1285,
+  "o_atom": 3,
+  "orca_route": "! wB97X-D3 6-31G(d) TightSCF Grid5 FinalGrid6 EnGrad Freq",
+  "q_nh_values": [
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+    2.5042857143,
+    2.55
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+  "rxn": "rxn1961",
+  "sample_id": 5,
+  "split": "test"
+}
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/summary.json b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/summary.json
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index 0000000000000000000000000000000000000000..0144749a42ebf130a80c5e9fc9c4ecc826d9aaab
--- /dev/null
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+{
+  "dataset": "orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285",
+  "num_samples": 1285,
+  "atom_counts": {
+    "min": 10,
+    "max": 10
+  },
+  "source": {
+    "transition1x_split": "test",
+    "transition1x_sample_id": 5,
+    "rxn": "rxn1961",
+    "formula": "C2H5NO2"
+  },
+  "method": "wB97X",
+  "basis": "6-31G(d)",
+  "orca_version": "6.1.1",
+  "scan_coordinates": {
+    "q_nh_angstrom": {
+      "atoms": [
+        4,
+        9
+      ],
+      "description": "N4-H9 distance"
+    },
+    "q_oh_angstrom": {
+      "atoms": [
+        3,
+        9
+      ],
+      "description": "O3-H9 distance"
+    }
+  },
+  "h5_datasets": [
+    "atomic_numbers",
+    "symbols",
+    "coordinates_bohr",
+    "energy_hartree",
+    "gradient_hartree_per_bohr",
+    "forces_hartree_per_bohr",
+    "hessian_hartree_per_bohr2",
+    "q_nh_angstrom",
+    "q_oh_angstrom",
+    "grid_id"
+  ]
+}
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0000_qNH_1.000_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0000_qNH_1.000_qOH_1.133.xyz
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index 0000000000000000000000000000000000000000..7ccf9c88e1c23d2756daca6b6c04e029280b437c
--- /dev/null
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@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.132857
+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  -1.5105313847 -0.2671303883  0.4896733136
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0001_qNH_1.000_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0001_qNH_1.000_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0ea6a9c56cdafae261f8817c6b967a2abac948ac
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0001_qNH_1.000_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.178571
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+O   0.3272913098  0.3049488664 -0.7006983757
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+O  -0.6719602346 -0.5038117766  1.2136523724
+N  -1.9790302515  0.0327444337 -0.3413404524
+H   1.6434457302  0.6649663448  0.8711965680
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+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.6072661219 -0.2883756433  0.5296780854
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0002_qNH_1.000_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0002_qNH_1.000_qOH_1.224.xyz
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index 0000000000000000000000000000000000000000..896700b23a6935817eef5d6ababfe1a248ae35c3
--- /dev/null
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+10
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+O   0.3272913098  0.3049488664 -0.7006983757
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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  -1.6828951346 -0.3019548324  0.5532434439
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0003_qNH_1.000_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0003_qNH_1.000_qOH_1.270.xyz
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index 0000000000000000000000000000000000000000..9dee4112f2790f65c0c61456fec8016ab76f5d98
--- /dev/null
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+H   1.7396875620 -0.9633988738  0.1498786211
+H  -2.3006548882  0.3633350134 -1.2400419712
+H  -1.7491041520 -0.3118549253  0.5688162465
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0004_qNH_1.000_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0004_qNH_1.000_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c964a9461cbda18d204e0db57d037fe6fda0d64d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0004_qNH_1.000_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.315714
+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  -1.8097323239 -0.3193858160  0.5791716108
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0005_qNH_1.000_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0005_qNH_1.000_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fa6a77166aebc97274e1921e6edeeaac8a4c71f7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0005_qNH_1.000_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.361429
+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  -1.8665942543 -0.3251665732  0.5856211223
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0006_qNH_1.000_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0006_qNH_1.000_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..afa1dcfa6e01cadd85e34d2eea564f06c39c1c6c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0006_qNH_1.000_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.407143
+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  -1.9207056063 -0.3295437532  0.5888990057
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0007_qNH_1.000_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0007_qNH_1.000_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3fe9b780fb7ba968cbe3594266973db2af11c44e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0007_qNH_1.000_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.452857
+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  -1.9726937784 -0.3327314112  0.5894587631
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0008_qNH_1.000_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0008_qNH_1.000_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e1b1388e9e7b393c29df2964a6b83cc5c9d0a22f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0008_qNH_1.000_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.498571
+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  -2.0229718307 -0.3348704675  0.5875989242
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0009_qNH_1.000_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0009_qNH_1.000_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cf946592436d7c61e58a506fdd53e9f2795ef376
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0009_qNH_1.000_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.544286
+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  -2.0718228854 -0.3360575263  0.5835241716
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0010_qNH_1.000_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0010_qNH_1.000_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..08934f416e4a95250f8fb17f4b983c028982112d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0010_qNH_1.000_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.590000
+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  -2.1194462901 -0.3363606114  0.5773786291
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0011_qNH_1.000_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0011_qNH_1.000_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d73befc4bd364ee97d2183ed4da4bd6619a8bb13
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0011_qNH_1.000_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.635714
+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  -2.1659842616 -0.3358281963  0.5692650254
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0012_qNH_1.000_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0012_qNH_1.000_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3ac8e199718c18a221e44599eb6e7ffd3d0ce75a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0012_qNH_1.000_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.681429
+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  -2.2115381873 -0.3344949410  0.5592567041
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0013_qNH_1.000_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0013_qNH_1.000_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5307ab99d8c342505e7084b9c7a180eb4c052272
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0013_qNH_1.000_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.727143
+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  -2.2561792949 -0.3323851197  0.5474051634
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0014_qNH_1.000_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0014_qNH_1.000_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..95da50fec798c4c570fa8a750ca3fc97693ce577
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0014_qNH_1.000_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.772857
+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  -2.2999557448 -0.3295151384  0.5337451232
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0015_qNH_1.000_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0015_qNH_1.000_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2bc239a3b2aa7ab6c70e25ed953d90c6c9a8b435
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0015_qNH_1.000_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.818571
+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  -2.3428971605 -0.3258951449  0.5182981007
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0016_qNH_1.000_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0016_qNH_1.000_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d2b7372c2aef1501b743548fedefbb70981c3f22
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0016_qNH_1.000_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.864286
+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  -2.3850182049 -0.3215301161  0.5010746161
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0017_qNH_1.000_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0017_qNH_1.000_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c5f5f48fed94eee7ac80cb00c6decfd21ebdd511
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0017_qNH_1.000_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.910000
+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  -2.4263207852 -0.3164206928  0.4820761297
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0018_qNH_1.000_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0018_qNH_1.000_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8dc6dd725969499087273e84cbb252decbb87417
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0018_qNH_1.000_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=1.955714
+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  -2.4667953051 -0.3105636414  0.4612956679
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0019_qNH_1.000_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0019_qNH_1.000_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1287b2f046789abeeeecd098bbde5ec5952612d8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0019_qNH_1.000_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=2.001429
+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  -2.5064222739 -0.3039522714  0.4387190446
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0020_qNH_1.000_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0020_qNH_1.000_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..77528d095ca60176a58975aac6bb8e2635a80f4f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0020_qNH_1.000_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=2.047143
+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  -2.5451724257 -0.2965766287  0.4143252791
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0021_qNH_1.000_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0021_qNH_1.000_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8c6a231df6c40e4e30e5f755e91f14fc02e7b307
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0021_qNH_1.000_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=2.092857
+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  -2.5830069579 -0.2884234662  0.3880862379
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0022_qNH_1.000_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0022_qNH_1.000_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f81defcb12442f9ee164d14f107caf1cd4585b1e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0022_qNH_1.000_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=2.138571
+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  -2.6198778887 -0.2794763926  0.3599671716
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0023_qNH_1.000_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0023_qNH_1.000_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9eb9143c836c11f1ecd81e576f0c8394d1bde2e7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0023_qNH_1.000_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=2.184286
+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  -2.6557272229 -0.2697156192  0.3299262973
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0024_qNH_1.000_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0024_qNH_1.000_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f255f0dbe2bffdbbb959e5120d3dce34143676f2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0024_qNH_1.000_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=2.230000
+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  -2.6904865342 -0.2591178406  0.2979140239
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0025_qNH_1.000_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0025_qNH_1.000_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b3a0e9d452e318c4e35abad4bba5ee6f4c6eff00
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0025_qNH_1.000_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=2.275714
+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  -2.7240757737 -0.2476557280  0.2638725946
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0026_qNH_1.000_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0026_qNH_1.000_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5b54d4a3c6f56e22919b5020acafdcde166db75b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0026_qNH_1.000_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=2.321429
+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  -2.7564020177 -0.2352975420  0.2277347753
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0027_qNH_1.000_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0027_qNH_1.000_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d908fa200a0fb74b3ddc589f24018d7db0257487
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0027_qNH_1.000_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=2.367143
+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  -2.7873572626 -0.2220064766  0.1894225434
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0028_qNH_1.000_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0028_qNH_1.000_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..84725e8a97bfd053f9fd9265624d6696be98eabf
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0028_qNH_1.000_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=2.412857
+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  -2.8168162195 -0.2077397657  0.1488453000
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0029_qNH_1.000_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0029_qNH_1.000_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..24c8dff1e194011acd93b605daef9f0ddf1f2b6d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0029_qNH_1.000_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=2.458571
+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  -2.8446324397 -0.1924474604  0.1058971873
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0030_qNH_1.000_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0030_qNH_1.000_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7068f32943e82c1fef3291cc789ea34c610ff1fc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0030_qNH_1.000_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=2.504286
+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  -2.8706340829 -0.1760709098  0.0604539890
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0031_qNH_1.000_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0031_qNH_1.000_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6453b8a413fc4e40fe2424bb6b18fd73592e1308
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0031_qNH_1.000_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.000000 q_oh=2.550000
+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  -2.8946174803 -0.1585406448  0.0123685414
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0032_qNH_1.037_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0032_qNH_1.037_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..539db71da92b2ab8063963175a45dc7d5a3bf3b7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0032_qNH_1.037_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.087143
+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  -1.4636154345 -0.2708378850  0.5059202076
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0033_qNH_1.037_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0033_qNH_1.037_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..31f411f9761f317b99055cfcd39bc269e58c57f5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0033_qNH_1.037_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.132857
+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  -1.5680025392 -0.2951591378  0.5526398279
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0034_qNH_1.037_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0034_qNH_1.037_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..580f9bc2a9425c7736d7c388bdd73ddd94cae5b8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0034_qNH_1.037_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.178571
+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  -1.6460697871 -0.3100353459  0.5791510619
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0035_qNH_1.037_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0035_qNH_1.037_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..26c9b1e51a1ef274f6ea09c084310b5dc9b4aa03
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0035_qNH_1.037_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.224286
+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  -1.7135603072 -0.3208378005  0.5968336059
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0036_qNH_1.037_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0036_qNH_1.037_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..57c8bf4a90d6f8a2cb7f03dae8b60a6e56cb5d09
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0036_qNH_1.037_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.270000
+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  -1.7750237219 -0.3291187854  0.6089761462
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0037_qNH_1.037_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0037_qNH_1.037_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cbd7a526f110d37fae4ece7e031bd08d2653f77a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0037_qNH_1.037_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.315714
+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  -1.8325127258 -0.3355786253  0.6170623766
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0038_qNH_1.037_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0038_qNH_1.037_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..da78c4530afda0b182647db2b48c068c81596725
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0038_qNH_1.037_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.361429
+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  -1.8871481843 -0.3405997511  0.6219025030
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0039_qNH_1.037_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0039_qNH_1.037_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f6228c0b8255ed49f89e95f61fe155de4ee4ada2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0039_qNH_1.037_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.407143
+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  -1.9396122725 -0.3444149040  0.6239896943
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0040_qNH_1.037_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0040_qNH_1.037_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1ef26152de87599e748235875481c051b54fb08d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0040_qNH_1.037_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.452857
+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  -1.9903497305 -0.3471758375  0.6236453684
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0041_qNH_1.037_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0041_qNH_1.037_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a8a1929e105adeea581cf1865d137ad36fe4e656
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0041_qNH_1.037_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.498571
+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  -2.0396642440 -0.3489861443  0.6210890493
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0042_qNH_1.037_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0042_qNH_1.037_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..60ce810040c0ec914a2ce68e183ffb7c3bb833ac
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0042_qNH_1.037_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.544286
+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  -2.0877689889 -0.3499185870  0.6164748746
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0043_qNH_1.037_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0043_qNH_1.037_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5caf55d4a4d554654a42d812e0a104f9554d366a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0043_qNH_1.037_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.590000
+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  -2.1348165532 -0.3500252003  0.6099130831
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0044_qNH_1.037_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0044_qNH_1.037_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f2ca3ab1352bb087ab1f05aeec183f9cdac8a744
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0044_qNH_1.037_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.635714
+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  -2.1809166093 -0.3493434010  0.6014829490
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0045_qNH_1.037_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0045_qNH_1.037_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d04bed3a18467f8d514d87c005782de731dec71d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0045_qNH_1.037_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.681429
+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  -2.2261473587 -0.3478998772  0.5912410370
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0046_qNH_1.037_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0046_qNH_1.037_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dc7e78f66a00f0c3e7fe39bda3684ff241eb4844
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0046_qNH_1.037_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.727143
+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  -2.2705631607 -0.3457131510  0.5792265670
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0047_qNH_1.037_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0047_qNH_1.037_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f1c1e76b7a3f8f058097b9cef08297141f90bcc7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0047_qNH_1.037_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.772857
+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  -2.3141994800 -0.3427953966  0.5654652883
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0048_qNH_1.037_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0048_qNH_1.037_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a567bf362fbea9299bd7a9077dc84efada9da4fa
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0048_qNH_1.037_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.818571
+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  -2.3570768804 -0.3391535430  0.5499719530
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0049_qNH_1.037_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0049_qNH_1.037_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1181b648f358f39f7599a869a51d6458f4afc23b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0049_qNH_1.037_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.864286
+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  -2.3992031700 -0.3347903024  0.5327523427
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0050_qNH_1.037_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0050_qNH_1.037_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6c2c0f65b27bf420435601143e51f8cae76a7568
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0050_qNH_1.037_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.910000
+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  -2.4405753089 -0.3297046017  0.5138040435
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0051_qNH_1.037_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0051_qNH_1.037_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ba8dc0440e01e397aa7b57dfb424acdaef13f128
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0051_qNH_1.037_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=1.955714
+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  -2.4811803630 -0.3238921048  0.4931179358
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0052_qNH_1.037_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0052_qNH_1.037_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a1ed85ac4666013bfc8bd09ab8d41571e7824ee3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0052_qNH_1.037_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=2.001429
+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  -2.5209968149 -0.3173453909  0.4706783436
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0053_qNH_1.037_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0053_qNH_1.037_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b3e5cd67707dad0e485768943adb2c7897fbd629
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0053_qNH_1.037_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=2.047143
+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  -2.5599944452 -0.3100541782  0.4464634516
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0054_qNH_1.037_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0054_qNH_1.037_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..61c95ae08ee4df63f17339f95e2819e22cc325c3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0054_qNH_1.037_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=2.092857
+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  -2.5981346896 -0.3020052940  0.4204453648
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0055_qNH_1.037_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0055_qNH_1.037_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..44721502478f0010185b9200ee71064af1fedb99
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0055_qNH_1.037_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=2.138571
+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  -2.6353705797 -0.2931827643  0.3925901683
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0056_qNH_1.037_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0056_qNH_1.037_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7f4ecb23026942950fcd1eb348bf736c7d355523
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0056_qNH_1.037_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=2.184286
+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  -2.6716463851 -0.2835674859  0.3628575096
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0057_qNH_1.037_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0057_qNH_1.037_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2bc182a4ea56c5c64fcc5ebe326f7e3f1beb5a27
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0057_qNH_1.037_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=2.230000
+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  -2.7068971367 -0.2731373751  0.3312004799
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0058_qNH_1.037_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0058_qNH_1.037_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..21b45e6a06b446488793ac60682b9ade25ee1287
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0058_qNH_1.037_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=2.275714
+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  -2.7410473156 -0.2618666530  0.2975645410
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0059_qNH_1.037_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0059_qNH_1.037_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1c879c33bfa8e51ec568d62a0c3cd9ff886b6556
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0059_qNH_1.037_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=2.321429
+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  -2.7740100180 -0.2497256365  0.2618868099
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0060_qNH_1.037_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0060_qNH_1.037_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..de731427be11710ce9dee926cc55910a1ffa7ab2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0060_qNH_1.037_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=2.367143
+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  -2.8056852870 -0.2366802020  0.2240949862
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0061_qNH_1.037_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0061_qNH_1.037_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..673b30133a092d3e224e555da322800a3370aa1e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0061_qNH_1.037_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=2.412857
+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  -2.8359576088 -0.2226910103  0.1841056831
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0062_qNH_1.037_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0062_qNH_1.037_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b460af7fcd5d37f960bcdef514b4e351de2bd731
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0062_qNH_1.037_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=2.458571
+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  -2.8646935287 -0.2077124936  0.1418223409
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0063_qNH_1.037_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0063_qNH_1.037_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3a9efa00cd7797228672e55f522e6dbf2a43ac2b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0063_qNH_1.037_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=2.504286
+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  -2.8917377764 -0.1916916636  0.0971327838
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0064_qNH_1.037_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0064_qNH_1.037_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..62e641956283c79bda4b3ae3fcb66fb80ab70b72
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0064_qNH_1.037_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.037143 q_oh=2.550000
+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  -2.9169079022 -0.1745662929  0.0499051662
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0065_qNH_1.074_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0065_qNH_1.074_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f2c2f0a16922476607dd225b81c38770cc87eece
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0065_qNH_1.074_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.041429
+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  -1.4123785616 -0.2729130803  0.5186415975
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0066_qNH_1.074_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0066_qNH_1.074_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..48b2652c69658dd678fffad5bb670a6b2f6fa13b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0066_qNH_1.074_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.087143
+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  -1.5277754070 -0.3014558093  0.5745028917
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0067_qNH_1.074_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0067_qNH_1.074_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ebceeaef7896a59709e03705b8ac0426ac69de70
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0067_qNH_1.074_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.132857
+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  -1.6086048861 -0.3177395732  0.6041941877
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0068_qNH_1.074_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0068_qNH_1.074_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3dc99cb0bec90157df715c94c63a7d239e1bbe39
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0068_qNH_1.074_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.178571
+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  -1.6774328180 -0.3294634705  0.6240269149
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0069_qNH_1.074_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0069_qNH_1.074_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..575d0a1fb1975e84ef7a1660579204268ae83240
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0069_qNH_1.074_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.224286
+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  -1.7397186605 -0.3384901761  0.6379473330
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0070_qNH_1.074_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0070_qNH_1.074_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..13dd8e1119937160b9f2e438c8b8c8570c6ba803
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0070_qNH_1.074_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.270000
+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  -1.7977963823 -0.3456160155  0.6476425364
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0071_qNH_1.074_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0071_qNH_1.074_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1e9da6f2a990e1e472e7f0274358122c7af48d6a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0071_qNH_1.074_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.315714
+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  -1.8529057006 -0.3512639508  0.6540086662
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0072_qNH_1.074_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0072_qNH_1.074_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..73a6e432b15df9caa654953c0f1bed3fa362dae4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0072_qNH_1.074_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.361429
+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  -1.9057887527 -0.3556871824  0.6575821343
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0073_qNH_1.074_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0073_qNH_1.074_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..32d21f6dd75777f9de2ad86d43f0dd002c768ff0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0073_qNH_1.074_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.407143
+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  -1.9569243428 -0.3590490717  0.6587090053
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0074_qNH_1.074_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0074_qNH_1.074_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e95186d0a51fa38377ce2c47a997ac4c49be9633
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0074_qNH_1.074_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.452857
+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  -2.0066371672 -0.3614604239  0.6576240619
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0075_qNH_1.074_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0075_qNH_1.074_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e3169f95980b1a8dc4b3c73fa046c311817d4874
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0075_qNH_1.074_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.498571
+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  -2.0551549454 -0.3629989038  0.6544918427
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0076_qNH_1.074_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0076_qNH_1.074_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3c9d5b715ca3bcbdbdf1a4719b949ca5f3aeaa02
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0076_qNH_1.074_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.544286
+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  -2.1026404576 -0.3637200629  0.6494300371
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0077_qNH_1.074_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0077_qNH_1.074_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..812ad2cc2bf3f5066da22d57f1d71095c8dcb2ea
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0077_qNH_1.074_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.590000
+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  -2.1492112443 -0.3636640002  0.6425236116
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0078_qNH_1.074_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0078_qNH_1.074_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..45d98223ea318ce64163c9e589916b87fb63fce2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0078_qNH_1.074_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.635714
+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  -2.1949521229 -0.3628596389  0.6338338098
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0079_qNH_1.074_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0079_qNH_1.074_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b3de478c51d71fad298b6551bac3f9f6e3717993
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0079_qNH_1.074_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.681429
+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  -2.2399229960 -0.3613274681  0.6234040836
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0080_qNH_1.074_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0080_qNH_1.074_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..351a1aa25df88c816fb70cec74f05afe83fb1711
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0080_qNH_1.074_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.727143
+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  -2.2841648716 -0.3590814204  0.6112639074
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0081_qNH_1.074_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0081_qNH_1.074_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..75a774aa826c8df9c8261f5215a4d38f823afd9d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0081_qNH_1.074_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.772857
+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  -2.3277032606 -0.3561302128  0.5974317886
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0082_qNH_1.074_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0082_qNH_1.074_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6423418572c46e8d212070b982a810837410d0b9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0082_qNH_1.074_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.818571
+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  -2.3705510970 -0.3524782861  0.5819171446
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0083_qNH_1.074_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0083_qNH_1.074_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..da744fbd61c528eebe6b286a12f8016574a25756
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0083_qNH_1.074_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.864286
+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  -2.4127107056 -0.3481264300  0.5647215550
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0084_qNH_1.074_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0084_qNH_1.074_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5134d29c627a7b84c38f32e2699df3d779789671
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0084_qNH_1.074_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.910000
+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  -2.4541749933 -0.3430722006  0.5458399533
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0085_qNH_1.074_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0085_qNH_1.074_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2f5b080798dc5705866f109cc9577b6f4516cfd2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0085_qNH_1.074_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=1.955714
+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  -2.4949284630 -0.3373103080  0.5252610744
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0086_qNH_1.074_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0086_qNH_1.074_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..660710877878d1eeae99e73de47b9b42a42a5d14
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0086_qNH_1.074_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=2.001429
+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  -2.5349477495 -0.3308327951  0.5029681096
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0087_qNH_1.074_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0087_qNH_1.074_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3e78064429badd8f932cc5fa27cff8eb8df200e8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0087_qNH_1.074_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=2.047143
+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  -2.5742020970 -0.3236291416  0.4789387669
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0088_qNH_1.074_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0088_qNH_1.074_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..41a478d3a2e63f7d8f0606952b63863250aecd84
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0088_qNH_1.074_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=2.092857
+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  -2.6126531797 -0.3156863536  0.4531453897
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0089_qNH_1.074_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0089_qNH_1.074_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bf03b43006ba172cbc2c198be7022fd4e027675e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0089_qNH_1.074_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=2.138571
+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  -2.6502551019 -0.3069886957  0.4255547782
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0090_qNH_1.074_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0090_qNH_1.074_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ec22e79cd6028ec22f67e7bbcbcbcd05ef25b881
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0090_qNH_1.074_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=2.184286
+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  -2.6869543386 -0.2975178989  0.3961281893
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0091_qNH_1.074_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0091_qNH_1.074_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..192bb18ab30a22121874171567b8471f1fa87518
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0091_qNH_1.074_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=2.230000
+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  -2.7226887224 -0.2872528036  0.3648207409
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0092_qNH_1.074_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0092_qNH_1.074_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bdb740c5dd58af485686ea7df85bffb0a27b0fdb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0092_qNH_1.074_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=2.275714
+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  -2.7573869063 -0.2761690315  0.3315809344
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0093_qNH_1.074_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0093_qNH_1.074_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f068b1ecb1d89c1ccd741273113b0da2dbf47909
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0093_qNH_1.074_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=2.321429
+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  -2.7909674705 -0.2642388068  0.2963497613
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0094_qNH_1.074_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0094_qNH_1.074_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..36f21745a51f0e49d4e66c58ad9fa592adca0c34
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0094_qNH_1.074_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=2.367143
+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  -2.8233370740 -0.2514303007  0.2590598684
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0095_qNH_1.074_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0095_qNH_1.074_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bd959b6c341357761937fde62afb9dd113e1fc08
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0095_qNH_1.074_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=2.412857
+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  -2.8543890842 -0.2377071245  0.2196341271
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0096_qNH_1.074_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0096_qNH_1.074_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..808127d628e2b963466fa30702448cb85395e8d0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0096_qNH_1.074_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=2.458571
+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  -2.8840012519 -0.2230275550  0.1779842035
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0097_qNH_1.074_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0097_qNH_1.074_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c6d9711077d70ec9f106721f6289a97b99bf4a1d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0097_qNH_1.074_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=2.504286
+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  -2.9120317777 -0.2073432230  0.1340075775
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0098_qNH_1.074_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0098_qNH_1.074_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..83edca43e4af3faef3b273095c76c46a9448264e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0098_qNH_1.074_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.074286 q_oh=2.550000
+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  -2.9383165700 -0.1905981597  0.0875856360
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0099_qNH_1.111_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0099_qNH_1.111_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..34a9a2dec406e7255825acc17efa48b60dc2401e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0099_qNH_1.111_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=0.995714
+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  -1.3519433179 -0.2716918649  0.5243118908
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0100_qNH_1.111_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0100_qNH_1.111_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..683e432b03f6260f735ee44e201c4c299373be31
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0100_qNH_1.111_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.041429
+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  -1.4864681386 -0.3072258792  0.5951830108
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0101_qNH_1.111_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0101_qNH_1.111_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9e1617481acdc46e7bc2a1acf303f2ada0d01540
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0101_qNH_1.111_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.087143
+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  -1.5705046931 -0.3250689747  0.6283759210
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0102_qNH_1.111_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0102_qNH_1.111_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d72b5399eade643820c28927910ab94016c92e7d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0102_qNH_1.111_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.132857
+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  -1.6407479402 -0.3377408909  0.6504151279
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0103_qNH_1.111_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0103_qNH_1.111_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..510964d5f9e0c5ae9b5a64fc1e3031c2a7f12d5d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0103_qNH_1.111_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.178571
+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  -1.7038504586 -0.3475113726  0.6661093109
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0104_qNH_1.111_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0104_qNH_1.111_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..eff7f561aa39f739a8b707e52a46a1db80379a6e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0104_qNH_1.111_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.224286
+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  -1.7624822383 -0.3552913800  0.6773884535
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0105_qNH_1.111_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0105_qNH_1.111_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6ccc1b83cce43256246052429eafa4c699fc780c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0105_qNH_1.111_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.270000
+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  -1.8180181201 -0.3615499718  0.6852463437
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0106_qNH_1.111_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0106_qNH_1.111_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..99140d45dd676fcdc243ab0671544999b04bf76f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0106_qNH_1.111_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.315714
+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  -1.8712661641 -0.3665628643  0.6902670178
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0107_qNH_1.111_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0107_qNH_1.111_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..638de655bbac633717af1e16b3460bc9de410c2b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0107_qNH_1.111_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.361429
+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  -1.9227416824 -0.3705058761  0.6928230943
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0108_qNH_1.111_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0108_qNH_1.111_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..355290f6ae79037ff811162439c0e8e337c7f079
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0108_qNH_1.111_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.407143
+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  -1.9727916633 -0.3734973673  0.6931652403
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0109_qNH_1.111_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0109_qNH_1.111_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..efe4315ce4e55e66dad26c6336800ae6c486caba
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0109_qNH_1.111_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.452857
+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  -2.0216583401 -0.3756200394  0.6914686937
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0110_qNH_1.111_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0110_qNH_1.111_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..726f5234f1ab295aa61c8f40025c0ae4971e2562
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0110_qNH_1.111_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.498571
+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  -2.0695148644 -0.3769329008  0.6878584750
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0111_qNH_1.111_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0111_qNH_1.111_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d4c83296f89b97df2d44b387944810707f9620b8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0111_qNH_1.111_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.544286
+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  -2.1164865250 -0.3774787328  0.6824252133
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0112_qNH_1.111_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0112_qNH_1.111_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0f935c4dbf7c76b8bf9fc1d717c3ee13eebf01d9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0112_qNH_1.111_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.590000
+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  -2.1626642190 -0.3772885596  0.6752346524
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0113_qNH_1.111_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0113_qNH_1.111_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..220a79656b9d70ee306444dddea54a67be5b6074
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0113_qNH_1.111_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.635714
+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  -2.2081132733 -0.3763846437  0.6663339396
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0114_qNH_1.111_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0114_qNH_1.111_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c3887a39ae4bf2bdcf25b14b83be9c469128c462
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0114_qNH_1.111_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.681429
+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  -2.2528794044 -0.3747826013  0.6557561852
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0115_qNH_1.111_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0115_qNH_1.111_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5a37d0a6adc09eb8384668c2df03399e840bb19e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0115_qNH_1.111_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.727143
+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  -2.2969926532 -0.3724926846  0.6435230855
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0116_qNH_1.111_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0116_qNH_1.111_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1172cb00c54127541df3744c4ce1b14a569c37e6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0116_qNH_1.111_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.772857
+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  -2.3404704838 -0.3695208091  0.6296471870
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0117_qNH_1.111_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0117_qNH_1.111_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5eabcdf74f65237a2b373e846047aa74aa3cc805
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0117_qNH_1.111_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.818571
+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  -2.3833196912 -0.3658693443  0.6141334967
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0118_qNH_1.111_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0118_qNH_1.111_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7f3c9c324818a68c706bba9cfe8e429d8111f38b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0118_qNH_1.111_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.864286
+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  -2.4255380103 -0.3615375302  0.5969803456
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0119_qNH_1.111_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0119_qNH_1.111_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5ef66ed83d2b1e2110159c93476159367be2d8ff
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0119_qNH_1.111_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.910000
+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  -2.4671150700 -0.3565217458  0.5781802831
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0120_qNH_1.111_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0120_qNH_1.111_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c8d0f13809ccf4867d8dd6a000193532f5de045d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0120_qNH_1.111_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=1.955714
+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  -2.5080332869 -0.3508160605  0.5577204942
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0121_qNH_1.111_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0121_qNH_1.111_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e2bb1e254ed9d27c45941f282c5a42121e72d2bb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0121_qNH_1.111_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=2.001429
+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  -2.5482678655 -0.3444120103  0.5355830976
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0122_qNH_1.111_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0122_qNH_1.111_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..15a635f25d2f85b751e9cc8c6cc475e3a09ac50a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0122_qNH_1.111_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=2.047143
+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  -2.5877875133 -0.3372989260  0.5117455626
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0123_qNH_1.111_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0123_qNH_1.111_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..12d26120e79cc4af623b53f64982535d297a7800
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0123_qNH_1.111_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=2.092857
+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  -2.6265545005 -0.3294638735  0.4861804712
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0124_qNH_1.111_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0124_qNH_1.111_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fdec8e4952f6ab7e7724146d2fb4fc9dc44a21ee
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0124_qNH_1.111_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=2.138571
+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  -2.6645238853 -0.3208915641  0.4588555176
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0125_qNH_1.111_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0125_qNH_1.111_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..300ddfed303b3391c6866762dbc32710655fb091
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0125_qNH_1.111_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=2.184286
+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  -2.7016438713 -0.3115643549  0.4297330912
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0126_qNH_1.111_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0126_qNH_1.111_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..15865fb1330cb2902fb7baa0566194a27b41fb37
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0126_qNH_1.111_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=2.230000
+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  -2.7378552114 -0.3014619803  0.3987704557
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0127_qNH_1.111_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0127_qNH_1.111_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..433c5f8815b794821f1d487fb8a10321ae0b049d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0127_qNH_1.111_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=2.275714
+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  -2.7730902544 -0.2905613733  0.3659186158
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0128_qNH_1.111_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0128_qNH_1.111_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..741226d61ce5f42fc84961b770a1cbd3b2ebbd6c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0128_qNH_1.111_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=2.321429
+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  -2.8072722294 -0.2788363376  0.3311221990
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0129_qNH_1.111_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0129_qNH_1.111_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7ceaab2b5e7ae761a668065ba0390a7ddde56369
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0129_qNH_1.111_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=2.367143
+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  -2.8403139945 -0.2662571603  0.2943181435
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0130_qNH_1.111_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0130_qNH_1.111_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4616d4ff65d7b3995dbef49f2d951fc501eb7a26
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0130_qNH_1.111_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=2.412857
+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  -2.8721163676 -0.2527899861  0.2554348045
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0131_qNH_1.111_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0131_qNH_1.111_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3cd5a51eae46eed27c0823593a864acf1fa746f7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0131_qNH_1.111_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=2.458571
+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  -2.9025664574 -0.2383963401  0.2143905833
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0132_qNH_1.111_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0132_qNH_1.111_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..de0434144749ac10a3610e3076c917f4ea81c3bc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0132_qNH_1.111_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=2.504286
+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  -2.9315348026 -0.2230319658  0.1710918410
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0133_qNH_1.111_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0133_qNH_1.111_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4d58d046c2fc1fee91cc0dad7e76696b49e072da
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0133_qNH_1.111_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.111429 q_oh=2.550000
+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  -2.9588722130 -0.2066460205  0.1254307527
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0134_qNH_1.149_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0134_qNH_1.149_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e4ed7f1a4dbd9882fe0440d8ec51599dec60e2c5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0134_qNH_1.149_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=0.995714
+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  -1.4438931284 -0.3124053508  0.6145445695
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0135_qNH_1.149_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0135_qNH_1.149_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7c1900c3b729b8c6c72fdd93f2eca489a8d160a1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0135_qNH_1.149_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.041429
+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  -1.5317643804 -0.3320219187  0.6516928045
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0136_qNH_1.149_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0136_qNH_1.149_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1431e430c483c10b3ac1b193781658027baba5e8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0136_qNH_1.149_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.087143
+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  -1.6035281448 -0.3456777357  0.6760145021
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0137_qNH_1.149_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0137_qNH_1.149_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0eb98beddc8162f4cfce9df3b4d2da7f3df924c5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0137_qNH_1.149_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.132857
+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  -1.6674494551 -0.3561927014  0.6934839551
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0138_qNH_1.149_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0138_qNH_1.149_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f024245898a139a51a4ac3145656b35a17a5152d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0138_qNH_1.149_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.178571
+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  -1.7266040896 -0.3646162224  0.7063244763
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0139_qNH_1.149_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0139_qNH_1.149_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..679055fda228be44d9065aa78f98272549b7628b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0139_qNH_1.149_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.224286
+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  -1.7825215930 -0.3714701673  0.7156416425
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0140_qNH_1.149_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0140_qNH_1.149_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..75df3caa4f9e7fcb877240ecfde1085d8da8cb93
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0140_qNH_1.149_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.270000
+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  -1.8360829815 -0.3770551074  0.7220722996
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0141_qNH_1.149_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0141_qNH_1.149_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c20793d201dd9a1dab77f5c3f4b5c48d6cf8ad55
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0141_qNH_1.149_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.315714
+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  -1.8878429360 -0.3815602875  0.7260173483
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0142_qNH_1.149_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0142_qNH_1.149_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0cb49df905b3c8c1398dfe2efe3e8d3f835100a8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0142_qNH_1.149_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.361429
+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  -1.9381718397 -0.3851120694  0.7277445625
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0143_qNH_1.149_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0143_qNH_1.149_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ad39663ba35156118fca76e87839299cd9b13ff6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0143_qNH_1.149_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.407143
+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  -1.9873267973 -0.3877982209  0.7274398193
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0144_qNH_1.149_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0144_qNH_1.149_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..775db634ce11b8e2661193649ef0b5ff9f3a6c8a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0144_qNH_1.149_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.452857
+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  -2.0354915102 -0.3896813568  0.7252357689
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0145_qNH_1.149_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0145_qNH_1.149_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..77775fd23a209697e41836a338b5e516897d97e2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0145_qNH_1.149_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.498571
+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  -2.0827985988 -0.3908067914  0.7212284642
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0146_qNH_1.149_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0146_qNH_1.149_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..74b7827f3a79fad7d39628929db36c073eecab2c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0146_qNH_1.149_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.544286
+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  -2.1293452187 -0.3912075904  0.7154879703
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0147_qNH_1.149_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0147_qNH_1.149_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..120887482d285093f9118f288097759b8d14c5b1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0147_qNH_1.149_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.590000
+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  -2.1752015245 -0.3909077596  0.7080650705
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0148_qNH_1.149_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0148_qNH_1.149_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5660f80370000eb0419d246a75b0f6f7959ac8e2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0148_qNH_1.149_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.635714
+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  -2.2204174054 -0.3899243013  0.6989958255
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0149_qNH_1.149_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0149_qNH_1.149_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..28ed5c7efdc0f22b4671199e2cc84507e9fe4022
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0149_qNH_1.149_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.681429
+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  -2.2650271340 -0.3882688978  0.6883050310
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0150_qNH_1.149_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0150_qNH_1.149_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..617a538b81809453d2fb1b250b52f036c5dcae96
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0150_qNH_1.149_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.727143
+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  -2.3090519891 -0.3859488062  0.6760079754
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0151_qNH_1.149_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0151_qNH_1.149_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..faa33b41c56c6ad3a196d98f8d90c00daaa80b10
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0151_qNH_1.149_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.772857
+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  -2.3525026996 -0.3829677070  0.6621125267
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0152_qNH_1.149_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0152_qNH_1.149_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ace07472b868b20a37a13213ab02ee065dab3df0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0152_qNH_1.149_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.818571
+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  -2.3953812324 -0.3793262409  0.6466200556
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0153_qNH_1.149_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0153_qNH_1.149_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7ea5e683237a86fc1fe6c15150e91286bd47f61b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0153_qNH_1.149_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.864286
+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  -2.4376813291 -0.3750222919  0.6295259727
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0154_qNH_1.149_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0154_qNH_1.149_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..570c0f4d07b9fa4b5f78626130af36dca7dbeaf0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0154_qNH_1.149_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.910000
+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  -2.4793901151 -0.3700514792  0.6108210988
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0155_qNH_1.149_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0155_qNH_1.149_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1c268a81543f8f971e7eaf3d475e1d7ac4cb4129
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0155_qNH_1.149_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=1.955714
+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  -2.5204880400 -0.3644071270  0.5904912481
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0156_qNH_1.149_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0156_qNH_1.149_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f22dbfd48eaa60c42f1682be3c6171596298816e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0156_qNH_1.149_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=2.001429
+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  -2.5609495334 -0.3580804735  0.5685178834
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0157_qNH_1.149_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0157_qNH_1.149_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0de47a332c75d5065f29b336932a58336cb22114
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0157_qNH_1.149_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=2.047143
+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  -2.6007427665 -0.3510607301  0.5448781166
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0158_qNH_1.149_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0158_qNH_1.149_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bb854896b18ff36b0cb06b92a087dc064f0281f3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0158_qNH_1.149_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=2.092857
+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  -2.6398304268 -0.3433350819  0.5195448277
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0159_qNH_1.149_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0159_qNH_1.149_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9001b9f004c18d033ef10650a9f67846e4fcd798
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0159_qNH_1.149_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=2.138571
+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  -2.6781687643 -0.3348886873  0.4924865452
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0160_qNH_1.149_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0160_qNH_1.149_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f98b680c911bfe1730d551e2b5947c1723d94b62
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0160_qNH_1.149_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=2.184286
+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  -2.7157077710 -0.3257044101  0.4636669701
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0161_qNH_1.149_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0161_qNH_1.149_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..59a061c55f49b6746cc8b8b55df4f2864c6d1828
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0161_qNH_1.149_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=2.230000
+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  -2.7523905242 -0.3157628786  0.4330450943
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0162_qNH_1.149_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0162_qNH_1.149_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..13ff49f390a82b5d3e996b843a7a950ef6bda5f8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0162_qNH_1.149_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=2.275714
+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  -2.7881526510 -0.3050420988  0.4005743069
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0163_qNH_1.149_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0163_qNH_1.149_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bf9c66a10e323698987dc665b60479ddfda981a9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0163_qNH_1.149_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=2.321429
+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  -2.8229217318 -0.2935173943  0.3662022752
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0164_qNH_1.149_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0164_qNH_1.149_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..44dfd6f01de0de92f12c8e29e1b6fe4491b46b7c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0164_qNH_1.149_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=2.367143
+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  -2.8566158697 -0.2811608106  0.3298698116
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0165_qNH_1.149_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0165_qNH_1.149_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6dc5ea162141e7994f4ca70e007ea3ed23acb0cd
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0165_qNH_1.149_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=2.412857
+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  -2.8891427969 -0.2679408466  0.2915101591
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0166_qNH_1.149_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0166_qNH_1.149_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b12f74e5d75ab584b4faa00e3d934061eefc3861
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0166_qNH_1.149_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=2.458571
+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  -2.9203976686 -0.2538217396  0.2510476196
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0167_qNH_1.149_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0167_qNH_1.149_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..15f5ff9697fb3042a80c8300449f3f4e448a089f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0167_qNH_1.149_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=2.504286
+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  -2.9502613352 -0.2387628391  0.2083960645
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0168_qNH_1.149_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0168_qNH_1.149_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7a7ea960ec8d82e68d8c9a7c08534761e778d01e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0168_qNH_1.149_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.148571 q_oh=2.550000
+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  -2.9785976002 -0.2227177131  0.1634569673
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0169_qNH_1.186_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0169_qNH_1.186_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7c1ca92d8c6643e4e955225e455aa3a289270a6d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0169_qNH_1.186_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 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  -1.3997383609 -0.3168877626  0.6323620539
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0170_qNH_1.186_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0170_qNH_1.186_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a9bc0c1fada1aff9fd7cb68b91c66da838be8e27
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0170_qNH_1.186_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=0.995714
+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  -1.4923678695 -0.3385928992  0.6741331409
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0171_qNH_1.186_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0171_qNH_1.186_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ce13f051057da4fdfe0d5827553b6cecfa6636d7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0171_qNH_1.186_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.041429
+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  -1.5657924755 -0.3532805020  0.7008388060
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0172_qNH_1.186_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0172_qNH_1.186_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d2746889d30ab23f7473a78d58692e045467b400
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0172_qNH_1.186_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.087143
+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  -1.6305432767 -0.3645436172  0.7200912925
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0173_qNH_1.186_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0173_qNH_1.186_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4d702f969727e652cf0cc6acec796231e534ab25
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0173_qNH_1.186_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.132857
+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  -1.6901928412 -0.3736011226  0.7344729865
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0174_qNH_1.186_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0174_qNH_1.186_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d8f7470c797347e884f69005413f96e61586bef3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0174_qNH_1.186_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.178571
+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  -1.7464491105 -0.3810357728  0.7452184342
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0175_qNH_1.186_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0175_qNH_1.186_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5b1a7fae7686f27e3479473e563b74f113121d99
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0175_qNH_1.186_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.224286
+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  -1.8002741630 -0.3871757882  0.7530231028
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0176_qNH_1.186_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0176_qNH_1.186_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c5d28a6d0ee0dcdf438135ba5a964a09fd947e50
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0176_qNH_1.186_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.270000
+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  -1.8522650884 -0.3922249123  0.7583185596
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0177_qNH_1.186_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0177_qNH_1.186_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d44cfedbbe0f7ba58dfd1c5ee0d290588b943c91
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0177_qNH_1.186_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.315714
+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  -1.9028169759 -0.3963179263  0.7613903704
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0178_qNH_1.186_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0178_qNH_1.186_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6eadfdb8583edb4a66d824661069601b1350c860
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0178_qNH_1.186_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.361429
+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  -1.9522025765 -0.3995478729  0.7624357373
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0179_qNH_1.186_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0179_qNH_1.186_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e89cf6dc818f3abab5f724633ef7b1aa2cdb8777
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0179_qNH_1.186_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.407143
+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  -2.0006157543 -0.4019809431  0.7615948206
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0180_qNH_1.186_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0180_qNH_1.186_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bec7b4bb8b822fe2d23568d553c6d39737705a35
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0180_qNH_1.186_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.452857
+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  -2.0481969973 -0.4036650143  0.7589690375
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0181_qNH_1.186_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0181_qNH_1.186_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d09b1e5f1c757a9fac8e4a8da76c6d460e00551f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0181_qNH_1.186_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.498571
+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  -2.0950488853 -0.4046351341  0.7546326555
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0182_qNH_1.186_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0182_qNH_1.186_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..981e56e3ffb76a21598c4bece23516e019b0d2bc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0182_qNH_1.186_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.544286
+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  -2.1412462815 -0.4049167984  0.7486397360
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0183_qNH_1.186_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0183_qNH_1.186_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..12f4941249812387e6d5c38997435070c6ccad69
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0183_qNH_1.186_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.590000
+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  -2.1868431880 -0.4045284547  0.7410293498
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0184_qNH_1.186_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0184_qNH_1.186_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8e5563d2ce3158bd054227358483d735b513382d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0184_qNH_1.186_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.635714
+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  -2.2318773343 -0.4034829926  0.7318287660
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0185_qNH_1.186_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0185_qNH_1.186_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..81adec1fecd73ba10e6bc29d3730b4a32fec385c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0185_qNH_1.186_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.681429
+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  -2.2763735756 -0.4017888611  0.7210558958
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0186_qNH_1.186_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0186_qNH_1.186_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e96a9c446580eefcae27cd9f0498f59cf1495df4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0186_qNH_1.186_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.727143
+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  -2.3203460382 -0.3994509029  0.7087209913
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0187_qNH_1.186_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0187_qNH_1.186_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4dc1ed2b0e972fd8fba973ce7ed15a5c7f5c706d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0187_qNH_1.186_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.772857
+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  -2.3637999078 -0.3964708766  0.6948278075
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0188_qNH_1.186_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0188_qNH_1.186_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..00b0e5a4862f42aa960558b094d92e0b7555dc82
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0188_qNH_1.186_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.818571
+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  -2.4067330385 -0.3928480369  0.6793747947
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0189_qNH_1.186_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0189_qNH_1.186_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..37a6bc60c317078dd0da2cc90d4858a78a59f6c3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0189_qNH_1.186_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.864286
+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  -2.4491361916 -0.3885792547  0.6623552176
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0190_qNH_1.186_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0190_qNH_1.186_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7034ecbf2c77ca10a25ee96ad4153300d6f69331
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0190_qNH_1.186_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.910000
+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  -2.4909940488 -0.3836592848  0.6437581090
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0191_qNH_1.186_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0191_qNH_1.186_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3e107057250320686cb1f3463dc01faec88fc027
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0191_qNH_1.186_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=1.955714
+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  -2.5322857484 -0.3780810342  0.6235683291
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0192_qNH_1.186_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0192_qNH_1.186_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a0f5a433478f4df66cca1f11b87b5f2241398b7b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0192_qNH_1.186_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=2.001429
+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  -2.5729848259 -0.3718354727  0.6017667450
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0193_qNH_1.186_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0193_qNH_1.186_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7006796ff3c7701515d3cbe2c7d613ff29df75c0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0193_qNH_1.186_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=2.047143
+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  -2.6130596314 -0.3649117822  0.5783304685
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0194_qNH_1.186_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0194_qNH_1.186_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2744abca6509601b0023f52047727bac948d722a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0194_qNH_1.186_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=2.092857
+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  -2.6524729118 -0.3572972371  0.5532325583
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0195_qNH_1.186_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0195_qNH_1.186_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..83d1c83dc87b32cc220a5e7554b51e1a1feafa43
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0195_qNH_1.186_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=2.138571
+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  -2.6911819306 -0.3489772938  0.5264421988
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0196_qNH_1.186_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0196_qNH_1.186_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b3acfddb37c575b715906aef30bcd494d17a9c1e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0196_qNH_1.186_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=2.184286
+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  -2.7291385274 -0.3399355014  0.4979244615
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0197_qNH_1.186_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0197_qNH_1.186_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7ffbfc09aa6367e72a63ad73ee3011ab380078ea
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0197_qNH_1.186_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=2.230000
+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  -2.7662878658 -0.3301531739  0.4676398288
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0198_qNH_1.186_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0198_qNH_1.186_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..36dd79256089246e9bd307f790c42a47e590f870
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0198_qNH_1.186_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=2.275714
+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  -2.8025686723 -0.3196093603  0.4355439547
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0199_qNH_1.186_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0199_qNH_1.186_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6d3ca6bcbd0f64617acd6442582c4c53e6af6989
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0199_qNH_1.186_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=2.321429
+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  -2.8379124014 -0.3082806955  0.4015873077
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0200_qNH_1.186_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0200_qNH_1.186_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6f9bf794cccaec2c8b3a51529bcfeebd365efa90
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0200_qNH_1.186_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=2.367143
+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  -2.8722418057 -0.2961408343  0.3657139787
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0201_qNH_1.186_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0201_qNH_1.186_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e0a01c51cd9698d87f4083ea29b7ca433e0901fe
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0201_qNH_1.186_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=2.412857
+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  -2.9054703390 -0.2831602724  0.3278615617
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0202_qNH_1.186_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0202_qNH_1.186_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0ae2fc58f69d96409addcc39e2256dae3617e157
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0202_qNH_1.186_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=2.458571
+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  -2.9375006672 -0.2693057504  0.2879595443
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0203_qNH_1.186_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0203_qNH_1.186_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5e05d5f43efbd73d6053b639f92f1e17539d6498
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0203_qNH_1.186_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=2.504286
+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  -2.9682226407 -0.2545396875  0.2459283543
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0204_qNH_1.186_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0204_qNH_1.186_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0540d011980ef5d908132bfa9c5c8f36203d07e1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0204_qNH_1.186_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.185714 q_oh=2.550000
+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  -2.9975109111 -0.2388193770  0.2016775119
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0205_qNH_1.223_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0205_qNH_1.223_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3c00d5373ea5f14a2fab6cbc0c5c0b211dd34f34
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0205_qNH_1.223_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 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  -1.4522837935 -0.3447712246  0.6956743252
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0206_qNH_1.223_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0206_qNH_1.223_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8cbb7f574751bf328f5fececcfab50e7fb36ca15
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0206_qNH_1.223_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=0.995714
+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  -1.5275562507 -0.3605544124  0.7248990965
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0207_qNH_1.223_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0207_qNH_1.223_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e2852052b276f113ff295ded68bd1fb3c02462da
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0207_qNH_1.223_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.041429
+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  -1.5931572255 -0.3725727181  0.7459495474
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0208_qNH_1.223_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0208_qNH_1.223_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b7cdd32f6a876008c5aef0db2d781531641dad22
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0208_qNH_1.223_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.087143
+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  -1.6532769544 -0.3822557812  0.7618545178
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0209_qNH_1.223_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0209_qNH_1.223_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..596d53249181e9daff4e65e4c02cf606f13e78a6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0209_qNH_1.223_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.132857
+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  -1.7098307133 -0.3902570550  0.7739984448
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0210_qNH_1.223_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0210_qNH_1.223_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..67d28f142f14a1d0c04fc0c99229c7966b04ec45
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0210_qNH_1.223_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.178571
+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  -1.7638709713 -0.3969356352  0.7831421071
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0211_qNH_1.223_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0211_qNH_1.223_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ba0f0120c6db918511368ffd3e70bde60b37439d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0211_qNH_1.223_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.224286
+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  -1.8160410413 -0.4025110009  0.7897504806
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0212_qNH_1.223_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0212_qNH_1.223_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..14243e1cf74f4e37fde41a52cb9335da8bbc68dd
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0212_qNH_1.223_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.270000
+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  -1.8667620598 -0.4071268589  0.7941279961
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0213_qNH_1.223_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0213_qNH_1.223_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f75ee983a456083b9fd6c4a67e2c67e98626b8a2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0213_qNH_1.223_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.315714
+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  -1.9163228116 -0.4108816910  0.7964834187
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0214_qNH_1.223_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0214_qNH_1.223_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0435f6e6e803bc1d15c0856e262991e57053eb37
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0214_qNH_1.223_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.361429
+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  -1.9649277701 -0.4138453241  0.7969645084
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0215_qNH_1.223_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0215_qNH_1.223_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c6539388eaa666fe4af62c2399cd489026382bfb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0215_qNH_1.223_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.407143
+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  -2.0127248743 -0.4160681687  0.7956781960
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0216_qNH_1.223_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0216_qNH_1.223_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e467a921f1433ca32625f468c693d3cdc6597be0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0216_qNH_1.223_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.452857
+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  -2.0598220680 -0.4175871202  0.7927025933
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0217_qNH_1.223_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0217_qNH_1.223_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0e2a4bf93c01cc65384854b41e0d58be2ce26822
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0217_qNH_1.223_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.498571
+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  -2.1062988043 -0.4184292241  0.7880950399
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0218_qNH_1.223_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0218_qNH_1.223_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..86e33e6bae1f425c8ea5ad8da835dee7e60a69c6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0218_qNH_1.223_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.544286
+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  -2.1522126613 -0.4186141649  0.7818971698
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0219_qNH_1.223_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0219_qNH_1.223_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c7445eb0f751ec6cebf47c070ead36f5ed77963a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0219_qNH_1.223_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.590000
+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  -2.1976046469 -0.4181559050  0.7741386363
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0220_qNH_1.223_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0220_qNH_1.223_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..afb88519ea6b8c5e96281d16d3d29664a127672f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0220_qNH_1.223_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.635714
+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  -2.2425025370 -0.4170639363  0.7648395260
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0221_qNH_1.223_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0221_qNH_1.223_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9cf1594b9fde8133f12ccba29018eda93d0e0970
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0221_qNH_1.223_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.681429
+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  -2.2869236169 -0.4153441748  0.7540123560
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0222_qNH_1.223_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0222_qNH_1.223_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5ac959ecb000ee8faa489d2a4f743e2de9a97d44
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0222_qNH_1.223_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.727143
+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  -2.3308760523 -0.4129993622  0.7416629676
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0223_qNH_1.223_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0223_qNH_1.223_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d2f1650e365fbca74fd9fd711b38c021417aaf24
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0223_qNH_1.223_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.772857
+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  -2.3743606183 -0.4100298262  0.7277920163
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0224_qNH_1.223_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0224_qNH_1.223_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6df24f2835873c9a2970862838463b6260d4918e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0224_qNH_1.223_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.818571
+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  -2.4173716523 -0.4064335702  0.7123952703
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0225_qNH_1.223_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0225_qNH_1.223_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e26a26fa3f6eb59da652f755b3388f090f387f38
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0225_qNH_1.223_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.864286
+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  -2.4598972333 -0.4022065411  0.6954642061
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0226_qNH_1.223_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0226_qNH_1.223_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..07f4a32918ddc4f006f4ebc4fec0818946b26792
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0226_qNH_1.223_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.910000
+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  -2.5019204338 -0.3973430168  0.6769866643
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0227_qNH_1.223_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0227_qNH_1.223_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b07d8176db7505dce66050922c52e89a092eb702
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0227_qNH_1.223_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=1.955714
+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  -2.5434190807 -0.3918353678  0.6569464326
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0228_qNH_1.223_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0228_qNH_1.223_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3ed4edd96d8962b57d882cfa760a2190a09647f9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0228_qNH_1.223_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=2.001429
+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  -2.5843661732 -0.3856744152  0.6353240797
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0229_qNH_1.223_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0229_qNH_1.223_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fc9801b22c00d057c5e1fc9b9c6f069d18378611
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0229_qNH_1.223_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=2.047143
+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  -2.6247297631 -0.3788492511  0.6120965386
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0230_qNH_1.223_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0230_qNH_1.223_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e65c3bbb5c89d00073ecfb2caa06d27dc4c5d516
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0230_qNH_1.223_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=2.092857
+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  -2.6644734321 -0.3713474482  0.5872374642
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0231_qNH_1.223_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0231_qNH_1.223_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..353d559b74104992bb59e4705a4ea397bc96c87e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0231_qNH_1.223_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=2.138571
+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  -2.7035552184 -0.3631546714  0.5607165772
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0232_qNH_1.223_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0232_qNH_1.223_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3e6e4aa75df1350320de0b211a98fafaaf89eec1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0232_qNH_1.223_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=2.184286
+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  -2.7419285113 -0.3542550361  0.5325000819
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0233_qNH_1.223_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0233_qNH_1.223_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..27b63d6885b2b845a123c3fd7b37b14b29e205e6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0233_qNH_1.223_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=2.230000
+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  -2.7795405605 -0.3446305715  0.5025498908
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0234_qNH_1.223_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0234_qNH_1.223_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..532d8eb1813ed07ceb6434a627cfc6aafcb39fec
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0234_qNH_1.223_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=2.275714
+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  -2.8163328940 -0.3342612803  0.4708237443
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0235_qNH_1.223_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0235_qNH_1.223_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c77df99c1263b551a33d4655a56df7273917968d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0235_qNH_1.223_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=2.321429
+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  -2.8522401255 -0.3231249001  0.4372744355
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0236_qNH_1.223_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0236_qNH_1.223_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f1c83701928e55f6fe14f7d2426ecb8b0223d2c3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0236_qNH_1.223_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=2.367143
+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  -2.8871895372 -0.3111965758  0.4018492738
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0237_qNH_1.223_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0237_qNH_1.223_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d347b0e280e9c4b28a0e09ce8d23d64dc72f6cb5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0237_qNH_1.223_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=2.412857
+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  -2.9210997094 -0.2984485614  0.3644895488
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0238_qNH_1.223_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0238_qNH_1.223_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..97169fca7b1d907158eff47573cc10d4ad2bcc19
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0238_qNH_1.223_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=2.458571
+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  -2.9538796255 -0.2848497731  0.3251293972
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0239_qNH_1.223_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0239_qNH_1.223_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bfc38564908f20b8feb4fa9e1f98e1e1c22ed5c6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0239_qNH_1.223_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=2.504286
+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  -2.9854271234 -0.2703654018  0.2836949690
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0240_qNH_1.223_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0240_qNH_1.223_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1f360d75aebab66ae7f3948be951a74921f2fdba
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0240_qNH_1.223_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.222857 q_oh=2.550000
+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  -3.0156266295 -0.2549559593  0.2401026983
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0241_qNH_1.260_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0241_qNH_1.260_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..08cc7e7cf5d4b48927f2e1f861e41abba5c65173
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0241_qNH_1.260_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 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  -1.4888307355 -0.3675033191  0.7482035541
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0242_qNH_1.260_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0242_qNH_1.260_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..34b46f2e468cdf1f983a87ee785939f439cc2c25
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0242_qNH_1.260_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=0.995714
+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  -1.5553143388 -0.3802878941  0.7710754239
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0243_qNH_1.260_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0243_qNH_1.260_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6ed4cbc8b64de034c7d0bbf19d0b96be30d66102
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0243_qNH_1.260_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.041429
+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  -1.6158825955 -0.3905891166  0.7884880543
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0244_qNH_1.260_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0244_qNH_1.260_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1fa6513eb0dd2728dd1f4ee36cbe01548b9fa5b4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0244_qNH_1.260_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.087143
+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  -1.6726938494 -0.3991433721  0.8020015225
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0245_qNH_1.260_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0245_qNH_1.260_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a80497457401f01a29ea58519c3d2249634a4cb5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0245_qNH_1.260_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.132857
+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  -1.7269019569 -0.4063443493  0.8124499357
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0246_qNH_1.260_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0246_qNH_1.260_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d09e6e2047c6b3328cf757e61317f32400b26796
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0246_qNH_1.260_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.178571
+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  -1.7792004479 -0.4124286711  0.8203345691
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0247_qNH_1.260_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0247_qNH_1.260_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6f02a908fd3a25c066a740ecfecc2d3ab9a285bf
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0247_qNH_1.260_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.224286
+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  -1.8300380859 -0.4175494322  0.8259798210
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0248_qNH_1.260_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0248_qNH_1.260_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..50d5e9a09561d08f25a8e00477a710637cb0818f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0248_qNH_1.260_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.270000
+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  -1.8797204041 -0.4218108959  0.8296065564
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0249_qNH_1.260_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0249_qNH_1.260_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6882a5aab96af44e8aba8a5a1599515956f9f53a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0249_qNH_1.260_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.315714
+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  -1.9284626649 -0.4252864802  0.8313702837
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0250_qNH_1.260_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0250_qNH_1.260_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..191a88e5d5c8885be91cf3a756ee9115810585cd
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0250_qNH_1.260_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.361429
+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  -1.9764198997 -0.4280291142  0.8313832087
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0251_qNH_1.260_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0251_qNH_1.260_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1bdd58c8cc0ae4a0afec7bbfa244ccfd968d73c7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0251_qNH_1.260_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.407143
+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  -2.0237057748 -0.4300775407  0.8297273475
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0252_qNH_1.260_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0252_qNH_1.260_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8114114e851d432483ee499fa6319a6f4293eba9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0252_qNH_1.260_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.452857
+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  -2.0704034983 -0.4314601912  0.8264629901
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0253_qNH_1.260_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0253_qNH_1.260_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..23a66240afaefade77be5b64901251e58b2cd676
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0253_qNH_1.260_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.498571
+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  -2.1165742839 -0.4321978976  0.8216342737
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0254_qNH_1.260_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0254_qNH_1.260_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6ced36e969f5fab5aee4e7160745f6bd9d3760d3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0254_qNH_1.260_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.544286
+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  -2.1622618817 -0.4323056504  0.8152729080
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0255_qNH_1.260_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0255_qNH_1.260_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3f39f34c9e79e0224abf50ac1c7969fb34a3097d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0255_qNH_1.260_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.590000
+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  -2.2074970475 -0.4317938804  0.8074010064
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0256_qNH_1.260_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0256_qNH_1.260_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b58cd8327494bae74ad34daea3a4022be5652263
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0256_qNH_1.260_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.635714
+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  -2.2522993913 -0.4306693379  0.7980328740
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0257_qNH_1.260_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0257_qNH_1.260_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..49c26304e2cc96c23911ba8b8f07174b71ae9bb3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0257_qNH_1.260_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.681429
+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  -2.2966798804 -0.4289357183  0.7871763189
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0258_qNH_1.260_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0258_qNH_1.260_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7ce07f7436f5e1bda74899f4a84d709bd604aa79
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0258_qNH_1.260_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.727143
+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  -2.3406418526 -0.4265941541  0.7748338446
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0259_qNH_1.260_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0259_qNH_1.260_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dd317ac627ff894f1afbf797c9cdf00eb7353916
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0259_qNH_1.260_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.772857
+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  -2.3841823277 -0.4236436916  0.7610032457
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0260_qNH_1.260_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0260_qNH_1.260_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..77026f786d38fd298400c9a040070843c2eb1bed
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0260_qNH_1.260_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.818571
+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  -2.4272926035 -0.4200812911  0.7456782637
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0261_qNH_1.260_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0261_qNH_1.260_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b6229db8dd2bf77025d2b41949ffd751022fdf4f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0261_qNH_1.260_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.864286
+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  -2.4699587919 -0.4159022437  0.7288488254
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0262_qNH_1.260_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0262_qNH_1.260_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f8de576aaf75e51b7375fba0665971536e91ee7f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0262_qNH_1.260_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.910000
+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  -2.5121623560 -0.4111002611  0.7105016390
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0263_qNH_1.260_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0263_qNH_1.260_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c6c9f9a500a79875005efd18dee482024b33d019
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0263_qNH_1.260_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=1.955714
+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  -2.5538803480 -0.4056674458  0.6906199556
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0264_qNH_1.260_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0264_qNH_1.260_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b61ac478c0fbc5131c21456eac35d4b7d29cb1e6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0264_qNH_1.260_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=2.001429
+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  -2.5950851114 -0.3995944100  0.6691839268
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0265_qNH_1.260_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0265_qNH_1.260_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c174c97550e7a8b722549afee9d6333e27a5f3e4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0265_qNH_1.260_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=2.047143
+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  -2.6357449364 -0.3928703057  0.6461704856
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0266_qNH_1.260_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0266_qNH_1.260_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4e67ebc0deb7d850c1ae1a617096b520b0706ab8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0266_qNH_1.260_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=2.092857
+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  -2.6758235835 -0.3854827946  0.6215535253
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0267_qNH_1.260_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0267_qNH_1.260_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..848842458c8afe209e68963b118198b3ea7eaf5a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0267_qNH_1.260_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=2.138571
+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  -2.7152804618 -0.3774179890  0.5953037203
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0268_qNH_1.260_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0268_qNH_1.260_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..84eea98028550a8d89d6a54f82941a2a915682e2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0268_qNH_1.260_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=2.184286
+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  -2.7540699739 -0.3686603618  0.5673881092
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0269_qNH_1.260_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0269_qNH_1.260_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..08b510917e226b547149834be114d4e260763b24
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0269_qNH_1.260_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=2.230000
+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  -2.7921415153 -0.3591926872  0.5377700948
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0270_qNH_1.260_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0270_qNH_1.260_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d53c32bb5f65c7f41eee9c7356a2012350b5ef58
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0270_qNH_1.260_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=2.275714
+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  -2.8294389982 -0.3489957726  0.5064090863
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0271_qNH_1.260_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0271_qNH_1.260_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..01fa75ea2304a55caee0ad19dbb1dfcecad99e3d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0271_qNH_1.260_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=2.321429
+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  -2.8659002549 -0.3380483689  0.4732602015
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0272_qNH_1.260_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0272_qNH_1.260_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..49558b5d8fff93961fd097c40d7905ee6255ce28
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0272_qNH_1.260_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=2.367143
+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  -2.9014562035 -0.3263269919  0.4382734916
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0273_qNH_1.260_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0273_qNH_1.260_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..896cbc4bee9553e7fc2a6e40403a862cefe4fbfd
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0273_qNH_1.260_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=2.412857
+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  -2.9360303117 -0.3138055050  0.4013937032
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0274_qNH_1.260_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0274_qNH_1.260_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..021223468362935ac9ec8709869666a2d579dc0d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0274_qNH_1.260_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=2.458571
+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  -2.9695371065 -0.3004547316  0.3625589665
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0275_qNH_1.260_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0275_qNH_1.260_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fc1cd54374537d0e7f055757870759994933998c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0275_qNH_1.260_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=2.504286
+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  -3.0018813397 -0.2862421873  0.3217004383
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0276_qNH_1.260_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0276_qNH_1.260_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3e956089d610d1603d9b5e4c79e70cb73cd8a67b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0276_qNH_1.260_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.260000 q_oh=2.550000
+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  -3.0329557824 -0.2711312449  0.2787405730
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0277_qNH_1.297_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0277_qNH_1.297_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ddf2a5462373d1574807ff55bd6a0dca70b1807f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0277_qNH_1.297_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 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  -1.5170357167 -0.3876963278  0.7954841510
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0278_qNH_1.297_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0278_qNH_1.297_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7a883e2b6aeddf6a8699099793a5a553614f83d1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0278_qNH_1.297_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=0.995714
+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  -1.5780341131 -0.3986094362  0.8143911198
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0279_qNH_1.297_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0279_qNH_1.297_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..453207af87fd8e1ab66884619abaff75b4ca00fa
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0279_qNH_1.297_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.041429
+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  -1.6350637017 -0.4077033219  0.8292458467
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0280_qNH_1.297_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0280_qNH_1.297_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0ee0d316c6dd5afecf90210e68e19362f4274004
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0280_qNH_1.297_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.087143
+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  -1.6893928691 -0.4154107369  0.8409651853
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0281_qNH_1.297_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0281_qNH_1.297_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9ad8b2b62e7b931a5452c11495ce77f754d6ab99
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0281_qNH_1.297_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.132857
+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  -1.7417697729 -0.4219869233  0.8500899284
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0282_qNH_1.297_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0282_qNH_1.297_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..12df377ad13343507a691512b78559bd271352e3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0282_qNH_1.297_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.178571
+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  -1.7926726510 -0.4275950935  0.8569657830
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0283_qNH_1.297_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0283_qNH_1.297_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5d78f6f73c8612efd2a98acc9a5b1b05cc95841c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0283_qNH_1.297_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.224286
+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  -1.8424243817 -0.4323453670  0.8618261311
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0284_qNH_1.297_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0284_qNH_1.297_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..858f1a5dc18fc1a8e347de67150e468d14174e77
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0284_qNH_1.297_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.270000
+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  -1.8912510753 -0.4363148871  0.8648343192
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0285_qNH_1.297_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0285_qNH_1.297_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..18f37204d2b4e880341abf6ab011f650705a93fe
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0285_qNH_1.297_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.315714
+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  -1.9393151544 -0.4395591011  0.8661078878
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0286_qNH_1.297_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0286_qNH_1.297_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e7527ae5bc4c026dc8fe5c5c556d36e93e387040
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0286_qNH_1.297_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.361429
+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  -1.9867353514 -0.4421184955  0.8657325780
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0287_qNH_1.297_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0287_qNH_1.297_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..29935e6bab587a78f3c39c43c34f1eab8a20683f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0287_qNH_1.297_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.407143
+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  -2.0335988084 -0.4440228129  0.8637714515
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0288_qNH_1.297_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0288_qNH_1.297_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..397a8714327e7a9845c8fc6f35b8f93df8f4637b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0288_qNH_1.297_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.452857
+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  -2.0799698984 -0.4452940027  0.8602709405
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0289_qNH_1.297_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0289_qNH_1.297_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d9b0a104fc588ad8e5788775efa70f50970d6bba
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0289_qNH_1.297_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.498571
+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  -2.1258950533 -0.4459479199  0.8552646619
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0290_qNH_1.297_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0290_qNH_1.297_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..eeb922a1f4af567bb71e9d5efd3155ccbe73eb27
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0290_qNH_1.297_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.544286
+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  -2.1714072346 -0.4459958296  0.8487764576
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0291_qNH_1.297_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0291_qNH_1.297_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2eb367df02d3a8ed54ce1ed569c7cf8d5123143d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0291_qNH_1.297_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.590000
+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  -2.2165284959 -0.4454451974  0.8408223015
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0292_qNH_1.297_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0292_qNH_1.297_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..eaf1a1329b7471e66e7a2682b2e8e9b54341cbb0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0292_qNH_1.297_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.635714
+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  -2.2612719504 -0.4443005383  0.8314115518
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0293_qNH_1.297_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0293_qNH_1.297_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8ea9ba5433993aa3854e80471afa46818048f1b1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0293_qNH_1.297_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.681429
+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  -2.3056432007 -0.4425637596  0.8205483210
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0294_qNH_1.297_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0294_qNH_1.297_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bd16f867b7afc1acad0bbbef75bb2778dbdfdaa8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0294_qNH_1.297_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.727143
+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  -2.3496417106 -0.4402346826  0.8082322515
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0295_qNH_1.297_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0295_qNH_1.297_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6338ee5b8be42f5ddb538af452f3f460d0e7caf2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0295_qNH_1.297_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.772857
+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  -2.3932612215 -0.4373111614  0.7944588135
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0296_qNH_1.297_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0296_qNH_1.297_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6d3d5413f682f5fd06e5d736354367ca1aaa00b8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0296_qNH_1.297_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.818571
+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  -2.4364906469 -0.4337894411  0.7792199602
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0297_qNH_1.297_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0297_qNH_1.297_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c290bc8d09dabf5394cd070e125d48c5aac8ab52
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0297_qNH_1.297_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.864286
+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  -2.4793144300 -0.4296641571  0.7625044860
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0298_qNH_1.297_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0298_qNH_1.297_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6f5d32c05210aa061ffe088d68ed8fd530375ae1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0298_qNH_1.297_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.910000
+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  -2.5217126629 -0.4249285741  0.7442979069
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0299_qNH_1.297_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0299_qNH_1.297_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..eb4615d1b53112efd51b7836fe8c1ae701e6c23a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0299_qNH_1.297_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=1.955714
+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  -2.5636615633 -0.4195745561  0.7245831761
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0300_qNH_1.297_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0300_qNH_1.297_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6323ba4e791032bf1f29be83e2f4e7ed588efe9b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0300_qNH_1.297_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=2.001429
+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  -2.6051333554 -0.4135926260  0.7033401472
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0301_qNH_1.297_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0301_qNH_1.297_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d61070f190ac0ccb4d19d05748cdb169a6110b65
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0301_qNH_1.297_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=2.047143
+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  -2.6460963893 -0.4069719953  0.6805459319
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0302_qNH_1.297_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0302_qNH_1.297_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..152b62ad3b3bdeccbb6b500f6d3001a31ca3b39b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0302_qNH_1.297_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=2.092857
+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  -2.6865149020 -0.3997004153  0.6561746023
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0303_qNH_1.297_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0303_qNH_1.297_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..70cb2708dfbec3fc7910417c57e193101720ce75
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0303_qNH_1.297_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=2.138571
+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  -2.7263491970 -0.3917643855  0.6301976077
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0304_qNH_1.297_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0304_qNH_1.297_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ef9d6c60554f107532b5123cff47518f44de0239
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0304_qNH_1.297_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=2.184286
+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  -2.7655549283 -0.3831487962  0.6025828809
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0305_qNH_1.297_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0305_qNH_1.297_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e217665bcd2d31b0d917fa886cbd70c891c50ddb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0305_qNH_1.297_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=2.230000
+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  -2.8040833990 -0.3738369878  0.5732951358
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0306_qNH_1.297_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0306_qNH_1.297_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fec92b26a0c4592d3bb3859b200cd650b6d53790
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0306_qNH_1.297_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=2.275714
+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  -2.8418807860 -0.3638106021  0.5422954507
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0307_qNH_1.297_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0307_qNH_1.297_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..54b44789d7183d924ad94d5ca62cf172fe52580d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0307_qNH_1.297_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=2.321429
+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  -2.8788876636 -0.3530494033  0.5095410294
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0308_qNH_1.297_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0308_qNH_1.297_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c0b91a563689bc75335796ae1ab278eb34de6643
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0308_qNH_1.297_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=2.367143
+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  -2.9150384665 -0.3415309801  0.4749843074
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0309_qNH_1.297_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0309_qNH_1.297_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0b242498f4d335f2426d40c01f5896341c2314d6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0309_qNH_1.297_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=2.412857
+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  -2.9502607157 -0.3292306264  0.4385730115
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0310_qNH_1.297_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0310_qNH_1.297_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1a85babe6452cb8d45742600c84c33f84077945e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0310_qNH_1.297_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=2.458571
+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  -2.9844741832 -0.3161209240  0.4002489675
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0311_qNH_1.297_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0311_qNH_1.297_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f9413c773fabd1d67d7e011b115ff5a046365ba5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0311_qNH_1.297_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=2.504286
+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  -3.0175895812 -0.3021715044  0.3599479215
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0312_qNH_1.297_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0312_qNH_1.297_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bd30b1c716c8d8d97efb83959385d04ac6a5be35
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0312_qNH_1.297_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.297143 q_oh=2.550000
+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  -3.0495072509 -0.2873482438  0.3175975733
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0313_qNH_1.334_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0313_qNH_1.334_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..db8e33158952ab9d45038d6dc1503d1c691d2d9b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0313_qNH_1.334_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 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  -1.5397540676 -0.4063244439  0.8395800609
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0314_qNH_1.334_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0314_qNH_1.334_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3f2a2e137752760d9aa031bcc77f3c7fdbe8b5a5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0314_qNH_1.334_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=0.995714
+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  -1.5969634564 -0.4159448020  0.8557481963
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0315_qNH_1.334_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0315_qNH_1.334_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1eabf1e1c17cae0ea1ed3be51c69b23b44e68143
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0315_qNH_1.334_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.041429
+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  -1.6513669239 -0.4241426958  0.8687046642
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0316_qNH_1.334_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0316_qNH_1.334_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..519536aac239508dca5eee10d9eeab8626a1be6c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0316_qNH_1.334_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.087143
+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  -1.7037724706 -0.4311938041  0.8790335754
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0317_qNH_1.334_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0317_qNH_1.334_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f372b1894ddf613c1f07798473c4b6d201d3cf1f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0317_qNH_1.334_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.132857
+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  -1.7546898951 -0.4372720533  0.8871033461
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0318_qNH_1.334_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0318_qNH_1.334_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9563b6408c5f3fc121177651378b29221fa8e0c4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0318_qNH_1.334_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.178571
+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  -1.8044599571 -0.4424937171  0.8931603521
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0319_qNH_1.334_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0319_qNH_1.334_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..154c151cc24fabdd12de5b3cfb886a9fa2b5f116
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0319_qNH_1.334_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.224286
+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  -1.8533197639 -0.4469396791  0.8973759568
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0320_qNH_1.334_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0320_qNH_1.334_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..529e60c807311574669bb237392991357deb9821
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0320_qNH_1.334_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.270000
+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  -1.9014390696 -0.4506678600  0.8998728563
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0321_qNH_1.334_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0321_qNH_1.334_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7f4af2310bb52c54a1c8d5fc704e1816322fc341
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0321_qNH_1.334_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.315714
+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  -1.9489414941 -0.4537204302  0.9007403980
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0322_qNH_1.334_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0322_qNH_1.334_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..50598bde2d2ff4610bd8fdde2c29976198b2944b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0322_qNH_1.334_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.361429
+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  -1.9959179941 -0.4561284586  0.9000444152
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0323_qNH_1.334_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0323_qNH_1.334_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0b4071fd2b176dcb1936b72a5fac0b54b347f194
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0323_qNH_1.334_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.407143
+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  -2.0424356250 -0.4579147737  0.8978332771
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0324_qNH_1.334_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0324_qNH_1.334_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4bb42b79fd5f980b2966f0bc9bd9af93e5008361
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0324_qNH_1.334_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.452857
+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  -2.0885433816 -0.4590961244  0.8941424484
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0325_qNH_1.334_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0325_qNH_1.334_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..821ce24b20b4bd3ecf2847304f9b761e8ffcdd3c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0325_qNH_1.334_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.498571
+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  -2.1342762520 -0.4596844467  0.8889971718
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0326_qNH_1.334_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0326_qNH_1.334_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c210b6a2b44b4951dcf37e7c83258c1936e0ec93
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0326_qNH_1.334_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.544286
+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  -2.1796582567 -0.4596879062  0.8824148517
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0327_qNH_1.334_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0327_qNH_1.334_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..42f2f3d17fdfa2b14866211d8c15bd845a41f937
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0327_qNH_1.334_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.590000
+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  -2.2247042970 -0.4591116440  0.8744063363
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0328_qNH_1.334_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0328_qNH_1.334_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e84ac3b9a1ba7aef6a12403cb90b6099bd0e977e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0328_qNH_1.334_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.635714
+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  -2.2694220022 -0.4579581932  0.8649769899
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0329_qNH_1.334_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0329_qNH_1.334_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..87eafb990ed3bad1cac3bf88dbf192c0ad42b7e4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0329_qNH_1.334_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.681429
+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  -2.3138129221 -0.4562281201  0.8541279450
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0330_qNH_1.334_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0330_qNH_1.334_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d0b1d3d14053a968798bcd91ff55f31c903e0b28
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0330_qNH_1.334_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.727143
+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  -2.3578727652 -0.4539199643  0.8418562214
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0331_qNH_1.334_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0331_qNH_1.334_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9462f78058ac47d3cd8224810afc21aab7a35282
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0331_qNH_1.334_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.772857
+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  -2.4015928291 -0.4510307754  0.8281555010
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0332_qNH_1.334_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0332_qNH_1.334_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e2dfc0755f9afc160b2b1d74af8312a7e744497a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0332_qNH_1.334_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.818571
+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  -2.4449599412 -0.4475559937  0.8130161278
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0333_qNH_1.334_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0333_qNH_1.334_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c742286553fee405cb6ba028cca1a98c83f2b6c6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0333_qNH_1.334_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.864286
+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  -2.4879571738 -0.4434899269  0.7964260022
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0334_qNH_1.334_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0334_qNH_1.334_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b8e49a15eb7b01c390117cd0d7b415bd3f7aee43
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0334_qNH_1.334_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.910000
+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  -2.5305634865 -0.4388253331  0.7783699249
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0335_qNH_1.334_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0335_qNH_1.334_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..160fe9e6f2256728194176dae29ed158929fadc0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0335_qNH_1.334_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=1.955714
+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  -2.5727545606 -0.4335539271  0.7588301933
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0336_qNH_1.334_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0336_qNH_1.334_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3d7cbb542cb20c6c9439da7d9b6bc7ba5796340b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0336_qNH_1.334_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=2.001429
+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  -2.6145024415 -0.4276662022  0.7377867207
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0337_qNH_1.334_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0337_qNH_1.334_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..31b9257a4e647906129813c4f37f4e6281cd50e4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0337_qNH_1.334_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=2.047143
+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  -2.6557754791 -0.4211513101  0.7152165593
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0338_qNH_1.334_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0338_qNH_1.334_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..daec9e3e32046d528b6059831d16efdf2c37add4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0338_qNH_1.334_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=2.092857
+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  -2.6965386855 -0.4139973301  0.6910944367
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0339_qNH_1.334_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0339_qNH_1.334_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2c1511c9e922c24623a0add5d2f6fa0857e68536
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0339_qNH_1.334_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=2.138571
+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  -2.7367529005 -0.4061909404  0.6653920407
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0340_qNH_1.334_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0340_qNH_1.334_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cfef016d663abf4c64e5524751dea8c4bc770a59
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0340_qNH_1.334_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=2.184286
+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  -2.7763752682 -0.3977175081  0.6380784962
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0341_qNH_1.334_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0341_qNH_1.334_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9064ebd2a73498b20b08cf7a6d512d57ce5baac7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0341_qNH_1.334_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=2.230000
+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  -2.8153589396 -0.3885609698  0.6091197091
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0342_qNH_1.334_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0342_qNH_1.334_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a28ddf67cb24ae91ded4a64da54d0cb0dc69cfcc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0342_qNH_1.334_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=2.275714
+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  -2.8536516412 -0.3787036229  0.5784781287
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0343_qNH_1.334_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0343_qNH_1.334_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f5c1f1be40ee365ed2ec28627989ca851c3dd53a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0343_qNH_1.334_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=2.321429
+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  -2.8911968679 -0.3681260660  0.5461128066
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0344_qNH_1.334_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0344_qNH_1.334_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..56b1153a88d2f21a231b2ed7ff7c089b668196d5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0344_qNH_1.334_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=2.367143
+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  -2.9279320348 -0.3568070502  0.5119785027
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0345_qNH_1.334_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0345_qNH_1.334_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d3c8d922152b8d76cdee445ab1b3803814bf8d57
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0345_qNH_1.334_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=2.412857
+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  -2.9637887158 -0.3447231209  0.4760257453
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0346_qNH_1.334_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0346_qNH_1.334_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9ef22fc1be7beabbae8babbe78f70458f8226ab6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0346_qNH_1.334_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=2.458571
+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  -2.9986908554 -0.3318484098  0.4381995789
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0347_qNH_1.334_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0347_qNH_1.334_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e8ddf6294dd4cd978b3e92cc46dcef765c1345a4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0347_qNH_1.334_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=2.504286
+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  -3.0325547686 -0.3181543663  0.3984395643
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0348_qNH_1.334_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0348_qNH_1.334_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..352d70797db45f45dd21ee598c117dd0aeadec74
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0348_qNH_1.334_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.334286 q_oh=2.550000
+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  -3.0652873529 -0.3036091614  0.3566782887
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0349_qNH_1.371_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0349_qNH_1.371_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c94556f7f4d7ab4c5da6402e9f95d7b3e35a8c24
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0349_qNH_1.371_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 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  -1.5584143030 -0.4238750545  0.8815238597
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0350_qNH_1.371_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0350_qNH_1.371_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3d4c7f572e81d84831285504e10503be41d961a4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0350_qNH_1.371_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=0.995714
+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  -1.6128449829 -0.4325473635  0.8956834527
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0351_qNH_1.371_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0351_qNH_1.371_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6955f3a1f2eb0e9c3650bf0729343cb4561ebe0b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0351_qNH_1.371_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.041429
+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  -1.6652294622 -0.4400564064  0.9071805307
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0352_qNH_1.371_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0352_qNH_1.371_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4956b98f624f9dedb506ab8334f48fedce2b343e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0352_qNH_1.371_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.087143
+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  -1.7161109182 -0.4465875238  0.9164077395
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0353_qNH_1.371_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0353_qNH_1.371_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..64bafc4adca099db7f1fd55b7d67804e450cf223
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0353_qNH_1.371_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.132857
+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  -1.7658488264 -0.4522633224  0.9236249253
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0354_qNH_1.371_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0354_qNH_1.371_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3e024a247b717800d46c432e042ebfdaf903406d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0354_qNH_1.371_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.178571
+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  -1.8146914401 -0.4571685750  0.9290115579
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0355_qNH_1.371_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0355_qNH_1.371_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d0d00c3eb28c86fdbf26fa5eb675fd467e9a6a87
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0355_qNH_1.371_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.224286
+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  -1.8628157852 -0.4613636014  0.9326955189
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0356_qNH_1.371_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0356_qNH_1.371_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d0237d93a54fa67e21f044ce303a35d7f1231e16
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0356_qNH_1.371_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.270000
+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  -1.9103501905 -0.4648922260  0.9347696427
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0357_qNH_1.371_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0357_qNH_1.371_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b8feff4092dbdefa1e588cd2e1c759a5e750b3c7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0357_qNH_1.371_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.315714
+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  -1.9573891889 -0.4677866800  0.9353022063
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0358_qNH_1.371_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0358_qNH_1.371_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1d1d91d15be455247f5f3f8a14b9b3aac3635753
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0358_qNH_1.371_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.361429
+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  -2.0040022794 -0.4700707009  0.9343435160
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0359_qNH_1.371_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0359_qNH_1.371_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f5548262e69864aa672c3bee25078ef5483155b3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0359_qNH_1.371_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.407143
+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  -2.0502405433 -0.4717617379  0.9319304671
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0360_qNH_1.371_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0360_qNH_1.371_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4e929d1879f9206f057417df589680bc493e70ab
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0360_qNH_1.371_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.452857
+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  -2.0961409353 -0.4728723082  0.9280897328
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0361_qNH_1.371_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0361_qNH_1.371_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7b0f1459d65a6d81ed9eef9aad9e26982bf27dc4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0361_qNH_1.371_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.498571
+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  -2.1417290260 -0.4734112331  0.9228397904
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0362_qNH_1.371_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0362_qNH_1.371_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0b45a8021de85e36339c9b54149e42ee23c99f1e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0362_qNH_1.371_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.544286
+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  -2.1870214450 -0.4733841453  0.9161927397
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0363_qNH_1.371_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0363_qNH_1.371_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a14de1b5cbc360b9bcc4ba62808c9932ddeb4668
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0363_qNH_1.371_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.590000
+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  -2.2320274309 -0.4727942038  0.9081551968
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0364_qNH_1.371_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0364_qNH_1.371_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8bf20b9d706c79f840d26a2048e48fb032cc0468
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0364_qNH_1.371_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.635714
+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  -2.2767499642 -0.4716424219  0.8987293670
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0365_qNH_1.371_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0365_qNH_1.371_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ca8b190deaa0d411e46f02fc5351e73a3630b579
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0365_qNH_1.371_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.681429
+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  -2.3211868392 -0.4699280248  0.8879136412
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0366_qNH_1.371_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0366_qNH_1.371_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cb062ec4fcef04da11849908b522fd0d6534dd98
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0366_qNH_1.371_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.727143
+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  -2.3653311421 -0.4676486878  0.8757029527
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0367_qNH_1.371_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0367_qNH_1.371_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4ecbf1642b3bd89bf7ab604a4114f746e3066992
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0367_qNH_1.371_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.772857
+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  -2.4091718458 -0.4648006560  0.8620893743
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0368_qNH_1.371_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0368_qNH_1.371_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d95f68e6ca9dd80e418dbfe2b63d74d979f5999c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0368_qNH_1.371_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.818571
+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  -2.4526941684 -0.4613788330  0.8470622367
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0369_qNH_1.371_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0369_qNH_1.371_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..999ce45de84332cb0837bcde4fe95aed03fb0c94
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0369_qNH_1.371_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.864286
+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  -2.4958797517 -0.4573770200  0.8306082481
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0370_qNH_1.371_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0370_qNH_1.371_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9e43125090b60e9f269c08cc1a921b6deb31a107
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0370_qNH_1.371_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.910000
+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  -2.5387069592 -0.4527877962  0.8127117920
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0371_qNH_1.371_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0371_qNH_1.371_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1ba209d7cb2b4500c80b74212577e75d0a904278
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0371_qNH_1.371_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=1.955714
+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  -2.5811509358 -0.4476026680  0.7933549275
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0372_qNH_1.371_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0372_qNH_1.371_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..55597161089b2afe167b7c714825ba8c673e1f76
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0372_qNH_1.371_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=2.001429
+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  -2.6231834885 -0.4418120688  0.7725172101
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0373_qNH_1.371_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0373_qNH_1.371_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a89201da817cf8098dcf3eee6bc85a4fa50d03f6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0373_qNH_1.371_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=2.047143
+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  -2.6647733844 -0.4354052698  0.7501761094
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0374_qNH_1.371_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0374_qNH_1.371_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b8aab58b3a430d952284674ccf14489c8530a236
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0374_qNH_1.371_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=2.092857
+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  -2.7058859932 -0.4283705288  0.7263065317
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0375_qNH_1.371_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0375_qNH_1.371_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ce0b89919870a638eea20b1cb93754fa9edc0832
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0375_qNH_1.371_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=2.138571
+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  -2.7464831084 -0.4206947627  0.7008808800
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0376_qNH_1.371_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0376_qNH_1.371_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fc84a7e91e5f8f129a1613de23ec42297c29a37f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0376_qNH_1.371_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=2.184286
+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  -2.7865230067 -0.4123637558  0.6738691138
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0377_qNH_1.371_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0377_qNH_1.371_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..38d4ca6928fe2ae25a90c8d9e4f443c77dc1e151
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0377_qNH_1.371_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=2.230000
+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  -2.8259600310 -0.4033619511  0.6452380927
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0378_qNH_1.371_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0378_qNH_1.371_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f1b695e5296060b92caf5f71501a686274c6b8ce
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0378_qNH_1.371_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=2.275714
+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  -2.8647445901 -0.3936723614  0.6149519944
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0379_qNH_1.371_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0379_qNH_1.371_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8e29a49d010b5cf0cd43bba3356b47780fd8d729
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0379_qNH_1.371_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=2.321429
+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  -2.9028218479 -0.3832763603  0.5829712414
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0380_qNH_1.371_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0380_qNH_1.371_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..44b273d74f78e0a7c1a17b924687fa40d394f23a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0380_qNH_1.371_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=2.367143
+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  -2.9401324381 -0.3721536226  0.5492528588
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0381_qNH_1.371_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0381_qNH_1.371_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..37a03b4354e196ef47359a4cc5b1aa788e1b1970
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0381_qNH_1.371_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=2.412857
+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  -2.9766110339 -0.3602819455  0.5137496992
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0382_qNH_1.371_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0382_qNH_1.371_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..69a18f7d7dabc82ed856a018b54a4186110320a1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0382_qNH_1.371_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=2.458571
+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  -3.0121859907 -0.3476368017  0.4764099067
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0383_qNH_1.371_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0383_qNH_1.371_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ca35de4ffc347a69e9803c0acc8e713559f688bc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0383_qNH_1.371_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=2.504286
+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  -3.0467782726 -0.3341912499  0.4371763203
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0384_qNH_1.371_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0384_qNH_1.371_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f10441ad37511fc2e82ccf3c3a0690775b9b161c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0384_qNH_1.371_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.371429 q_oh=2.550000
+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  -3.0803007377 -0.3199155475  0.3959860572
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0385_qNH_1.409_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0385_qNH_1.409_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0705979e41a32a48d5525ee8909b988947cfe78b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0385_qNH_1.409_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 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  -1.5738458215 -0.4406311476  0.9219150808
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0386_qNH_1.409_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0386_qNH_1.409_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1f600db028063c916eddb05064f7b851afc5aacf
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0386_qNH_1.409_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=0.995714
+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  -1.6261588676 -0.4485809441  0.9345439669
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0387_qNH_1.409_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0387_qNH_1.409_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..504c13c30c7c270f9194b44d8256dd38e949aac5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0387_qNH_1.409_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.041429
+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  -1.6769537507 -0.4555476443  0.9448920164
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0388_qNH_1.409_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0388_qNH_1.409_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..559de3053c15d4bff0489e2ef8a6f615ea1f2694
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0388_qNH_1.409_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.087143
+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  -1.7266093477 -0.4616605159  0.9532331425
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0389_qNH_1.409_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0389_qNH_1.409_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ff0349eb03157d00c8720145837e8a4f3467cae5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0389_qNH_1.409_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.132857
+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  -1.7753853561 -0.4670081462  0.9597550401
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0390_qNH_1.409_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0390_qNH_1.409_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ae0a292ba74982d64030edcf77077b41104d9e96
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0390_qNH_1.409_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.178571
+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  -1.8234656265 -0.4716532692  0.9645905980
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0391_qNH_1.409_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0391_qNH_1.409_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ea392d17c0ea931f5ef3f431098a0bd4b317d9ed
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0391_qNH_1.409_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.224286
+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  -1.8709832559 -0.4756413185  0.9678360476
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0392_qNH_1.409_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0392_qNH_1.409_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..92337da364556fd92f4e6ac16d5fd2e34d4b488a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0392_qNH_1.409_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.270000
+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  -1.9180358768 -0.4790055535  0.9695618716
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0393_qNH_1.409_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0393_qNH_1.409_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7ce65b71495f2ade202110495d04b0d2fc22ddd7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0393_qNH_1.409_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.315714
+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  -1.9646953724 -0.4817705462  0.9698201645
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0394_qNH_1.409_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0394_qNH_1.409_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4101560c088872bf8c496594da297ad2c8db417e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0394_qNH_1.409_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.361429
+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  -2.0110147313 -0.4839543419  0.9686491624
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0395_qNH_1.409_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0395_qNH_1.409_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..807f1f1b9a76aa6bd10b0ea088c0d1fe89d6ec92
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0395_qNH_1.409_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.407143
+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  -2.0570322792 -0.4855700387  0.9660764924
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0396_qNH_1.409_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0396_qNH_1.409_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..77cc4d0cf572f971fba62c9a968940ae85b66e27
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0396_qNH_1.409_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.452857
+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  -2.1027750765 -0.4866268604  0.9621218535
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0397_qNH_1.409_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0397_qNH_1.409_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6e3f9c6c96b8e19198d97653da541eadc5349841
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0397_qNH_1.409_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.498571
+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  -2.1482610048 -0.4871309464  0.9567981206
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0398_qNH_1.409_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0398_qNH_1.409_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..247c98a16d2ac5df21bc3612b1461b79ab86848b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0398_qNH_1.409_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.544286
+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  -2.1935007929 -0.4870858878  0.9501130421
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0399_qNH_1.409_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0399_qNH_1.409_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..eca01d367f4b28ffb1f57c0c5e35b780d7c0d750
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0399_qNH_1.409_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.590000
+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  -2.2384987919 -0.4864932045  0.9420697176
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0400_qNH_1.409_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0400_qNH_1.409_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8dea29560cfdecb12001ccea45b9bd013ae13548
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0400_qNH_1.409_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.635714
+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  -2.2832541672 -0.4853526581  0.9326676105
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0401_qNH_1.409_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0401_qNH_1.409_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6c539bdd6cf7750e84188bdf3f8c9dc3c2ae391d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0401_qNH_1.409_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.681429
+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  -2.3277616738 -0.4836623412  0.9219029062
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0402_qNH_1.409_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0402_qNH_1.409_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1f9ca47a04b84e0b4a03a96bc1c42b2c4d227f49
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0402_qNH_1.409_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.727143
+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  -2.3720119537 -0.4814191843  0.9097688097
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0403_qNH_1.409_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0403_qNH_1.409_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7d846ab40235b0ba6a0e156171cf40bcea28c615
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0403_qNH_1.409_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.772857
+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  -2.4159921919 -0.4786187467  0.8962561419
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0404_qNH_1.409_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0404_qNH_1.409_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1afd9ecd965a23732532bba5e33e159220a5491c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0404_qNH_1.409_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.818571
+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  -2.4596861163 -0.4752554853  0.8813530416
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0405_qNH_1.409_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0405_qNH_1.409_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4c3350abb2d3fb350d0888345fa38b1577c81209
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0405_qNH_1.409_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.864286
+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  -2.5030744746 -0.4713228435  0.8650456208
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0406_qNH_1.409_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0406_qNH_1.409_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..454e99e30fb7e095632505f58d3d487611ec2372
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0406_qNH_1.409_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.910000
+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  -2.5461347363 -0.4668131324  0.8473176671
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0407_qNH_1.409_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0407_qNH_1.409_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..965793314d5bee01cd77660847197f32d4b86c95
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0407_qNH_1.409_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=1.955714
+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  -2.5888418673 -0.4617177985  0.8281509414
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0408_qNH_1.409_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0408_qNH_1.409_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b6203dd77d298b4728700a248d878a82e3300438
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0408_qNH_1.409_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=2.001429
+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  -2.6311676749 -0.4560272159  0.8075251781
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0409_qNH_1.409_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0409_qNH_1.409_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cb35ceb08ad5f51c040b2e21617f882a3d33f1b5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0409_qNH_1.409_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=2.047143
+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  -2.6730810452 -0.4497308047  0.7854179064
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0410_qNH_1.409_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0410_qNH_1.409_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fd3f0590ded8407d4f575746e4688c43ebd38418
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0410_qNH_1.409_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=2.092857
+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  -2.7145478248 -0.4428169122  0.7618043902
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0411_qNH_1.409_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0411_qNH_1.409_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f86fe0e1aaee5ae9de83ccbacb38b8c179922f79
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0411_qNH_1.409_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=2.138571
+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  -2.7555308205 -0.4352728127  0.7366576883
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0412_qNH_1.409_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0412_qNH_1.409_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5d18b3e65d3bedc8a129147547f6f407ea52e88e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0412_qNH_1.409_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=2.184286
+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  -2.7959892626 -0.4270846185  0.7099484753
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0413_qNH_1.409_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0413_qNH_1.409_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2a4bfdd6de89b7d41bfdebb82700dd6f6c505357
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0413_qNH_1.409_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=2.230000
+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  -2.8358791630 -0.4182373091  0.6816448029
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0414_qNH_1.409_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0414_qNH_1.409_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..29f2a3fd5c30813ff1fb4a891940b19e2ea951c6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0414_qNH_1.409_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=2.275714
+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  -2.8751522418 -0.4087144336  0.6517118621
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0415_qNH_1.409_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0415_qNH_1.409_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..04bb04fdcc1050c0d7c0d894aa5cf00d9706ad8a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0415_qNH_1.409_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=2.321429
+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  -2.9137562854 -0.3984981107  0.6201118040
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0416_qNH_1.409_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0416_qNH_1.409_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..58f58ea8ae6c4ed985a9996a925d30a5b35f6893
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0416_qNH_1.409_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=2.367143
+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  -2.9516343118 -0.3875689986  0.5868036205
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0417_qNH_1.409_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0417_qNH_1.409_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d8ff4179a8c693e526395e8e62403294f68f0f81
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0417_qNH_1.409_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=2.412857
+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  -2.9887240937 -0.3759058484  0.5517422505
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0418_qNH_1.409_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0418_qNH_1.409_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..551cf54f795ef5a20d4a69abb0286afaced639a6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0418_qNH_1.409_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=2.458571
+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  -3.0249576818 -0.3634853843  0.5148785203
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0419_qNH_1.409_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0419_qNH_1.409_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..20cc620603587dc7223efc78584c78bfe1173f2d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0419_qNH_1.409_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=2.504286
+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  -3.0602605703 -0.3502822744  0.4761586068
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0420_qNH_1.409_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0420_qNH_1.409_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..826683379e538714b82ebcbb1b58e191d7f12f98
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0420_qNH_1.409_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.408571 q_oh=2.550000
+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  -3.0945506240 -0.3362684748  0.4355231437
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0421_qNH_1.446_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0421_qNH_1.446_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d0cb2e30a9a9a676bf679d19379f886741bce3e1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0421_qNH_1.446_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 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  -1.5865762137 -0.4567727069  0.9611350895
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0422_qNH_1.446_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0422_qNH_1.446_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..98fbf19be3e887e7f4a4b9c54abcfecfcdbd5707
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0422_qNH_1.446_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=0.995714
+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  -1.6372334725 -0.4641575855  0.9725671143
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0423_qNH_1.446_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0423_qNH_1.446_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c1c7e8c34922b58197c6dddd61ec00b479f4237f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0423_qNH_1.446_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.041429
+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  -1.6867566607 -0.4706903937  0.9819959410
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0424_qNH_1.446_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0424_qNH_1.446_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2ddb83a559435cc2cd49dbf0c462b1e45b17e5ff
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0424_qNH_1.446_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.087143
+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  -1.7354168900 -0.4764636678  0.9896175794
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0425_qNH_1.446_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0425_qNH_1.446_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..52a759c50b65696b25126afab5246d1ea7072fd0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0425_qNH_1.446_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.132857
+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  -1.7834050442 -0.4815424812  0.9955699547
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0426_qNH_1.446_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0426_qNH_1.446_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2dca9447b287e98d02a71e611b4c6707a04fba27
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0426_qNH_1.446_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.178571
+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  -1.8308583333 -0.4859736980  0.9999523086
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0427_qNH_1.446_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0427_qNH_1.446_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..95fe5f0aee8076cada285cfea2507be3e26e4f52
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0427_qNH_1.446_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.224286
+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  -1.8778773103 -0.4897916059  1.0028372992
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0428_qNH_1.446_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0428_qNH_1.446_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..90f75dbf939b3e6e0d4fd94da4331814c57126cf
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0428_qNH_1.446_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.270000
+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  -1.9245360637 -0.4930214622  1.0042784813
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0429_qNH_1.446_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0429_qNH_1.446_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..32a3c175f0bdfe160d63adda74f082263b2e162a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0429_qNH_1.446_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.315714
+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  -1.9708890126 -0.4956818636  1.0043151640
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0430_qNH_1.446_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0430_qNH_1.446_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8aed630395627524da9cae8596dd9c84dd42f6d7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0430_qNH_1.446_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.361429
+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  -2.0169758538 -0.4977863404  1.0029760471
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0431_qNH_1.446_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0431_qNH_1.446_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7409880b165e6c6caf4aa99238c367a801bce439
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0431_qNH_1.446_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.407143
+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  -2.0628247205 -0.4993445038  1.0002814855
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0432_qNH_1.446_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0432_qNH_1.446_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..95debc17579400207134eb7da1493a1a2de0c618
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0432_qNH_1.446_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.452857
+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  -2.1084546267 -0.5003628061  0.9962453075
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0433_qNH_1.446_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0433_qNH_1.446_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..12ed255c4f44c99ce94a6a93270cb28e7dfd2dcb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0433_qNH_1.446_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.498571
+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  -2.1538772549 -0.5008452854  0.9908757982
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0434_qNH_1.446_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0434_qNH_1.446_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..53e25affd85ecc049177e55a274f17a43ef7cb13
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0434_qNH_1.446_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.544286
+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  -2.1990982674 -0.5007938193  0.9841770703
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0435_qNH_1.446_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0435_qNH_1.446_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..644a242b0d396b2732b66b1a76ddc317c6883615
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0435_qNH_1.446_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.590000
+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  -2.2441178433 -0.5002084971  0.9761493621
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0436_qNH_1.446_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0436_qNH_1.446_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ab6e38636cad32c5378cab7478e165e237cf68a1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0436_qNH_1.446_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.635714
+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  -2.2889319888 -0.4990879779  0.9667897532
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0437_qNH_1.446_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0437_qNH_1.446_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ef4af244d1a7812d22df61c02a746f958dd8cf07
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0437_qNH_1.446_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.681429
+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  -2.3335331343 -0.4974296389  0.9560927597
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0438_qNH_1.446_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0438_qNH_1.446_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..89013f6e4f5d809ac6506925406d4fa16d83fba7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0438_qNH_1.446_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.727143
+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  -2.3779095972 -0.4952295166  0.9440498584
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0439_qNH_1.446_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0439_qNH_1.446_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3b9a2dc8bdcd3816d7c0f327163b2b6dee530e6b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0439_qNH_1.446_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.772857
+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  -2.4220472513 -0.4924827828  0.9306509163
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0440_qNH_1.446_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0440_qNH_1.446_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3de4c1c14b7fd15c6dbccd34c2bacbd885acdd56
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0440_qNH_1.446_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.818571
+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  -2.4659283342 -0.4891833877  0.9158831185
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0441_qNH_1.446_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0441_qNH_1.446_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..269c880a943de034b13ae4b44512a26a2b600e00
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0441_qNH_1.446_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.864286
+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  -2.5095329978 -0.4853245365  0.8997321003
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0442_qNH_1.446_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0442_qNH_1.446_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..93ea80fd098196a1d45aa9a9439b295f5dac1233
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0442_qNH_1.446_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.910000
+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  -2.5528381750 -0.4808983910  0.8821811127
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0443_qNH_1.446_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0443_qNH_1.446_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c48576b609ff4289e6c6c7461c5b6d5cd1aef31e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0443_qNH_1.446_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=1.955714
+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  -2.5958185338 -0.4758962789  0.8632119764
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0444_qNH_1.446_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0444_qNH_1.446_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..19b834eb72e6481c67d1c665c74fcdba538fc583
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0444_qNH_1.446_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=2.001429
+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  -2.6384457620 -0.4703085739  0.8428041277
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0445_qNH_1.446_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0445_qNH_1.446_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4a0d996c249b65880709d39e59e8c9c7080dce37
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0445_qNH_1.446_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=2.047143
+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  -2.6806893420 -0.4641247857  0.8209354534
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0446_qNH_1.446_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0446_qNH_1.446_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b26752987d67f0743f6b6437384cc234de5dad7a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0446_qNH_1.446_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=2.092857
+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  -2.7225152992 -0.4573334403  0.7975815155
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0447_qNH_1.446_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0447_qNH_1.446_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b3d0ab68a9f2235f2e1350ed8e83458b4cd93163
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0447_qNH_1.446_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=2.138571
+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  -2.7638873940 -0.4499220804  0.7727161475
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0448_qNH_1.446_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0448_qNH_1.446_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bf7db5c498e7d24f6f904cdd9da9b0bd4b62fa92
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0448_qNH_1.446_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=2.184286
+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  -2.8047659297 -0.4418772055  0.7463105009
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0449_qNH_1.446_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0449_qNH_1.446_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9715814111e8bb9bc41ec832db16f794cbf8a494
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0449_qNH_1.446_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=2.230000
+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  -2.8451081101 -0.4331842125  0.7183337600
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0450_qNH_1.446_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0450_qNH_1.446_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..729db729d0fcca05e57744c26c45587a64675ce0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0450_qNH_1.446_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=2.275714
+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  -2.8848674436 -0.4238272168  0.6887523078
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0451_qNH_1.446_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0451_qNH_1.446_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ae9f8d010fb2c04179c0578732ac62723908f700
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0451_qNH_1.446_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=2.321429
+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  -2.9239936239 -0.4137890819  0.6575297259
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0452_qNH_1.446_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0452_qNH_1.446_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f7568dd224a3b6f698d1a070e1b5dc332a60c8cb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0452_qNH_1.446_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=2.367143
+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  -2.9624321724 -0.4030512114  0.6246267348
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0453_qNH_1.446_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0453_qNH_1.446_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5b13a4c3bcb13aa581de8c342ab3d71a86cf9c17
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0453_qNH_1.446_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=2.412857
+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  -3.0001236035 -0.3915933097  0.5900001807
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0454_qNH_1.446_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0454_qNH_1.446_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fa94937095d475ab7773216ed51e31bf3c70ab39
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0454_qNH_1.446_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=2.458571
+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  -3.0370034252 -0.3793933530  0.5536036317
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0455_qNH_1.446_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0455_qNH_1.446_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..39cf2f9cac1d077b48b7c8dd8e948d80684dc79b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0455_qNH_1.446_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=2.504286
+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  -3.0730009462 -0.3664272312  0.5153857681
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0456_qNH_1.446_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0456_qNH_1.446_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..186270e3a0b7f74475c27a36669796e141de91e5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0456_qNH_1.446_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.445714 q_oh=2.550000
+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  -3.1080386806 -0.3526685394  0.4752908000
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0457_qNH_1.483_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0457_qNH_1.483_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..039fc4b6fc976718a4433c834ac9b4971a42812b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0457_qNH_1.483_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 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  -1.5969620643 -0.4724214004  0.9994416164
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0458_qNH_1.483_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0458_qNH_1.483_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8a3eac0eaa30f9072622b4d0849d6ec36cc5af3a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0458_qNH_1.483_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=0.995714
+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  -1.6463024479 -0.4793569791  1.0099217253
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0459_qNH_1.483_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0459_qNH_1.483_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..36b1479fd8130706ebac98babd2a2adc75592031
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0459_qNH_1.483_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.041429
+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  -1.6947980818 -0.4855392077  1.0186078185
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0460_qNH_1.483_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0460_qNH_1.483_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a687c0a367df5f6d2142705aaeb3550d7271deda
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0460_qNH_1.483_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.087143
+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  -1.7426463170 -0.4910354544  1.0256425300
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0461_qNH_1.483_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0461_qNH_1.483_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..45491e7eb95d4f757b3d65f00a03636274cd1ff9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0461_qNH_1.483_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.132857
+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  -1.7899886549 -0.4958939392  1.0311281115
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0462_qNH_1.483_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0462_qNH_1.483_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ca47462a3ea4e66612d8ba6e3a198e899caaab4b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0462_qNH_1.483_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.178571
+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  -1.8369281520 -0.5001498439  1.0351390390
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0463_qNH_1.483_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0463_qNH_1.483_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..86516a5d5740dda6c7c2b477700165429df98e18
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0463_qNH_1.483_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.224286
+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  -1.8835405657 -0.5038290368  1.0377301787
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0464_qNH_1.483_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0464_qNH_1.483_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..885760a66186987d119569ef146931c8fbcb354a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0464_qNH_1.483_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.270000
+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  -1.9298816859 -0.5069505319  1.0389417637
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0465_qNH_1.483_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0465_qNH_1.483_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cbbbd79c8843f8ae1e5575997a25938c7ce997ef
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0465_qNH_1.483_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.315714
+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  -1.9759921632 -0.5095281871  1.0388031193
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0466_qNH_1.483_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0466_qNH_1.483_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ef29890188a092814d503d206e7123b329e212bd
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0466_qNH_1.483_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.361429
+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  -2.0219009056 -0.5115719119  1.0373353756
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0467_qNH_1.483_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0467_qNH_1.483_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d0d589a78a940f77a2661171ad8a105c5ab12a25
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0467_qNH_1.483_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.407143
+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  -2.0676279405 -0.5130884862  1.0345527184
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0468_qNH_1.483_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0468_qNH_1.483_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6cf09f7d65812ec5224f934d3958fe6fef050448
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0468_qNH_1.483_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.452857
+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  -2.1131856058 -0.5140821717  1.0304642671
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0469_qNH_1.483_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0469_qNH_1.483_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fd85385413eac7875d47ccf549d0096cc4edfe90
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0469_qNH_1.483_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.498571
+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  -2.1585803390 -0.5145551143  1.0250746114
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0470_qNH_1.483_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0470_qNH_1.483_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2636d5d31120e167eb85ed1b5cdffa8a93d39575
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0470_qNH_1.483_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.544286
+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  -2.2038135110 -0.5145078205  1.0183847050
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0471_qNH_1.483_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0471_qNH_1.483_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..42d1cfb1d9b0db5d8c87a8aec33656903f6f0d71
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0471_qNH_1.483_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.590000
+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  -2.2488822010 -0.5139392473  1.0103924616
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0472_qNH_1.483_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0472_qNH_1.483_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..37eb2330dceff6bf6d04f7c4a163171a7154b5d3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0472_qNH_1.483_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.635714
+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  -2.2937796143 -0.5128471296  1.0010930533
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0473_qNH_1.483_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0473_qNH_1.483_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9d1d7d28fba7011018e67a489f8dab5e0e5d8f9d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0473_qNH_1.483_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.681429
+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  -2.3384958563 -0.5112280701  0.9904792083
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0474_qNH_1.483_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0474_qNH_1.483_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d3c06580ae9c0f21fad39dc366e044e0fc6e40a8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0474_qNH_1.483_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.727143
+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  -2.3830176354 -0.5090775090  0.9785413900
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0475_qNH_1.483_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0475_qNH_1.483_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..560489eed31521fae84f435ff686aa1f79d5a247
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0475_qNH_1.483_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.772857
+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  -2.4273295138 -0.5063902309  0.9652683925
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0476_qNH_1.483_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0476_qNH_1.483_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cc7f2381182087bc2e94d488fd3b7632b4bf016b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0476_qNH_1.483_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.818571
+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  -2.4714128353 -0.5031598282  0.9506468049
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0477_qNH_1.483_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0477_qNH_1.483_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..abb6f0ac9e5949de3666931884be032eb865bba8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0477_qNH_1.483_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.864286
+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  -2.5152469172 -0.4993792677  0.9346616068
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0478_qNH_1.483_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0478_qNH_1.483_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b211bbefc43d934d2527760cc79d7e4d1bd4c44d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0478_qNH_1.483_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.910000
+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  -2.5588083347 -0.4950405324  0.9172958705
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0479_qNH_1.483_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0479_qNH_1.483_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..28908767a853970f40947d0224abca38a0b009ba
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0479_qNH_1.483_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=1.955714
+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  -2.6020716963 -0.4901349798  0.8985312377
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0480_qNH_1.483_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0480_qNH_1.483_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c6f388a214e8e8f9b0b16c975b975ab8452e5539
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0480_qNH_1.483_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=2.001429
+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  -2.6450086303 -0.4846529241  0.8783472045
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0481_qNH_1.483_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0481_qNH_1.483_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6524c7a085a6f498c7e20f4908182ced0a37e49d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0481_qNH_1.483_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=2.047143
+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  -2.6875887381 -0.4785839940  0.8567218959
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0482_qNH_1.483_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0482_qNH_1.483_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0af8d845ea6ebc9ee1b484b06102e90e6c6adb9f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0482_qNH_1.483_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=2.092857
+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  -2.7297789989 -0.4719169243  0.8336312913
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0483_qNH_1.483_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0483_qNH_1.483_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d94daba24b67652bf6b04fae30bb04341e185519
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0483_qNH_1.483_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=2.138571
+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  -2.7715435307 -0.4646394662  0.8090495223
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0484_qNH_1.483_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0484_qNH_1.483_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5c042963ce2895d1018976447095e48b11be8490
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0484_qNH_1.483_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=2.184286
+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  -2.8128438288 -0.4567385067  0.7829488130
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0485_qNH_1.483_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0485_qNH_1.483_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fc90d8eb766bc63740c70cf5f42de3129d62f1d2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0485_qNH_1.483_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=2.230000
+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  -2.8536384085 -0.4481998302  0.7552990632
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0486_qNH_1.483_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0486_qNH_1.483_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b16812f570905e91b40ae0d92da7816b8a43d62f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0486_qNH_1.483_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=2.275714
+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  -2.8938822086 -0.4390081479  0.7260677883
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0487_qNH_1.483_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0487_qNH_1.483_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8775a06e48c92f270376da50659705ec1ba8f4e5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0487_qNH_1.483_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=2.321429
+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  -2.9335268301 -0.4291469197  0.6952200004
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0488_qNH_1.483_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0488_qNH_1.483_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b4b82b5de8410252266b5551ea88ceb6af783e64
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0488_qNH_1.483_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=2.367143
+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  -2.9725199402 -0.4185982343  0.6627178505
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0489_qNH_1.483_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0489_qNH_1.483_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e92ae89f78bf8e3cf998deb34fa505b4f6cd1ae4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0489_qNH_1.483_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=2.412857
+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  -3.0108047952 -0.4073427500  0.6285202115
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0490_qNH_1.483_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0490_qNH_1.483_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4d3acb943964842dea3c31626277d579b5f7db88
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0490_qNH_1.483_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=2.458571
+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  -3.0483196447 -0.3953594859  0.5925826182
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0491_qNH_1.483_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0491_qNH_1.483_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..372c155f5b364f421dc588322a942bef55a3aa03
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0491_qNH_1.483_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=2.504286
+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  -3.0849976124 -0.3826255242  0.5548566717
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0492_qNH_1.483_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0492_qNH_1.483_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..08ca2933360345ab333cb6ebf1b063160fe3f6b3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0492_qNH_1.483_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.482857 q_oh=2.550000
+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  -3.1207652652 -0.3691158607  0.5152893239
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0493_qNH_1.520_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0493_qNH_1.520_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f37554a2412d9357e757975086594aded2f7ff03
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0493_qNH_1.520_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 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  -1.6052549646 -0.4876630737  1.0370165152
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0494_qNH_1.520_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0494_qNH_1.520_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5fcbcdf12b3a59fe27a0460cfe6ab155e13c2c01
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0494_qNH_1.520_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=0.995714
+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  -1.6535369187 -0.4942375376  1.0467315687
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0495_qNH_1.520_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0495_qNH_1.520_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1266088f2d43588fbee0659dc155a0f42a57710e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0495_qNH_1.520_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.041429
+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  -1.7011980280 -0.5001350646  1.0548144629
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0496_qNH_1.520_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0496_qNH_1.520_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..13008e7d08545825a732bd9f7955b8a042fcab12
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0496_qNH_1.520_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.087143
+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  -1.7483835787 -0.5054051862  1.0613701318
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0497_qNH_1.520_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0497_qNH_1.520_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9f8fe70fd0031e4ec6b849a2e483a28e65e2aa8f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0497_qNH_1.520_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.132857
+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  -1.7951987135 -0.5100837991  1.0664746609
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0498_qNH_1.520_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0498_qNH_1.520_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..47da4c2e58769fda0759695263bd771e5266244f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0498_qNH_1.520_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.178571
+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  -1.8417207397 -0.5141972636  1.0701838101
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0499_qNH_1.520_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0499_qNH_1.520_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cc6be8ec2dd90da8783cb38be38eff4e857f6259
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0499_qNH_1.520_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.224286
+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  -1.8880061623 -0.5177649064  1.0725385876
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0500_qNH_1.520_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0500_qNH_1.520_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5e1ce8efb29de33a77133a76c99ecb90a9117800
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0500_qNH_1.520_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.270000
+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  -1.9340965258 -0.5208008390  1.0735689148
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0501_qNH_1.520_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0501_qNH_1.520_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..22c7de0c6f577782eac33ffe1fa821b5a8eeb692
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0501_qNH_1.520_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.315714
+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  -1.9800213346 -0.5233151643  1.0732961004
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0502_qNH_1.520_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0502_qNH_1.520_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5277eb077e5b37228b829a2d72710007a7d0145b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0502_qNH_1.520_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.361429
+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  -2.0258010330 -0.5253148413  1.0717349562
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0503_qNH_1.520_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0503_qNH_1.520_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e77fc6c02941348e98be9bd9a34f489cc96f55d6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0503_qNH_1.520_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.407143
+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  -2.0714486148 -0.5268043252  1.0688949593
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0504_qNH_1.520_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0504_qNH_1.520_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3a06ea37273d3af5f95df1fcf8610dfa12b15a4b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0504_qNH_1.520_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.452857
+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  -2.1169711134 -0.5277860004  1.0647810569
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0505_qNH_1.520_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0505_qNH_1.520_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..708aa3ca1bf8cfc16a3b5afcec58258c0b57094a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0505_qNH_1.520_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.498571
+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  -2.1623706746 -0.5282605821  1.0593949178
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0506_qNH_1.520_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0506_qNH_1.520_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..595a711d6d86990a72d07634f1947abf5e79846d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0506_qNH_1.520_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.544286
+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  -2.2076450334 -0.5282273252  1.0527347541
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0507_qNH_1.520_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0507_qNH_1.520_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6292343e228fd4458b9a9758653a7faa1566b0f2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0507_qNH_1.520_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.590000
+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  -2.2527884676 -0.5276842926  1.0447965721
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0508_qNH_1.520_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0508_qNH_1.520_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ab49871fa8d0b52f2c0f998313ba1e8560c4f880
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0508_qNH_1.520_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.635714
+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  -2.2977919771 -0.5266283550  1.0355738154
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0509_qNH_1.520_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0509_qNH_1.520_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3d853a52bf5e29fad8ea370887c237d8449b374a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0509_qNH_1.520_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.681429
+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  -2.3426435814 -0.5250554593  1.0250578413
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0510_qNH_1.520_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0510_qNH_1.520_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6c1db98ba08e318e5d9373e40abcdca65ec75117
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0510_qNH_1.520_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.727143
+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  -2.3873290347 -0.5229607477  1.0132383381
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0511_qNH_1.520_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0511_qNH_1.520_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4fa8cdf868880484fa700d789e24c7e425a9c75e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0511_qNH_1.520_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.772857
+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  -2.4318312904 -0.5203384386  1.0001029678
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0512_qNH_1.520_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0512_qNH_1.520_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..87783d74f575e80330ae178e085b7cd43f4dead7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0512_qNH_1.520_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.818571
+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  -2.4761310960 -0.5171819159  0.9856378424
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0513_qNH_1.520_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0513_qNH_1.520_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1a76454c6101b2ee2afbd2914ae8b533ef187319
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0513_qNH_1.520_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.864286
+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  -2.5202072919 -0.5134839376  0.9698276435
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0514_qNH_1.520_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0514_qNH_1.520_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b55aa7fa4bfa001653fc298b2544952dc50449aa
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0514_qNH_1.520_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.910000
+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  -2.5640360959 -0.5092364273  0.9526552051
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0515_qNH_1.520_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0515_qNH_1.520_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7740d51d5787223d14544f373e9f2d878030634d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0515_qNH_1.520_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=1.955714
+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  -2.6075917587 -0.5044306230  0.9341018708
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0516_qNH_1.520_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0516_qNH_1.520_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..556fdab89eedc074c029f726fdc8eeed4ce87ea5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0516_qNH_1.520_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=2.001429
+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  -2.6508465046 -0.4990569583  0.9141475539
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0517_qNH_1.520_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0517_qNH_1.520_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9f8284388d95ea20e81de97e5092fde27b849361
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0517_qNH_1.520_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=2.047143
+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  -2.6937698160 -0.4931051514  0.8927702602
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0518_qNH_1.520_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0518_qNH_1.520_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e523766bd5441e36639be278752ad15532239ce9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0518_qNH_1.520_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=2.092857
+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  -2.7363295064 -0.4865640859  0.8699466844
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0519_qNH_1.520_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0519_qNH_1.520_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a94283c396210770a45c38f227e400bc8c088d3a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0519_qNH_1.520_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=2.138571
+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  -2.7784901707 -0.4794218111  0.8456513157
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0520_qNH_1.520_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0520_qNH_1.520_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..33e13ce2fce0e08ba0d41bad90a10659d48415e0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0520_qNH_1.520_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=2.184286
+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  -2.8202143770 -0.4716654823  0.8198570339
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0521_qNH_1.520_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0521_qNH_1.520_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c702e29aed9dc577215771650ed5039f665afeba
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0521_qNH_1.520_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=2.230000
+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  -2.8614618328 -0.4632813606  0.7925346328
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0522_qNH_1.520_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0522_qNH_1.520_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f1f397372b68cfce036e1d61fcf20668bf493773
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0522_qNH_1.520_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=2.275714
+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  -2.9021889073 -0.4542545448  0.7636527007
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0523_qNH_1.520_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0523_qNH_1.520_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d7aede61a2adcf03fa0678be790ed0962e6fcb75
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0523_qNH_1.520_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=2.321429
+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  -2.9423489898 -0.4445691503  0.7331774418
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0524_qNH_1.520_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0524_qNH_1.520_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ce45067852db91fb32c25783e207f7784a0ef7bc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0524_qNH_1.520_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=2.367143
+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  -2.9818915355 -0.4342079513  0.7010724377
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0525_qNH_1.520_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0525_qNH_1.520_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ccd112c6df8a2d818f92e540b62796b0059b0e5b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0525_qNH_1.520_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=2.412857
+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  -3.0207623041 -0.4231524108  0.6672984089
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0526_qNH_1.520_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0526_qNH_1.520_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1a2066dc5646638f6ea811c8e29dc79b63d5ac1f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0526_qNH_1.520_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=2.458571
+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  -3.0589024064 -0.4113824122  0.6318127380
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0527_qNH_1.520_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0527_qNH_1.520_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..060e50206d14a419343d4620f3179353c08b928f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0527_qNH_1.520_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=2.504286
+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  -3.0962481845 -0.3988763190  0.5945695296
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0528_qNH_1.520_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0528_qNH_1.520_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9aeff17b90fc2d538fbb6f06f3566cbe1fa9a4ec
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0528_qNH_1.520_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.520000 q_oh=2.550000
+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  -3.1327301394 -0.3856103192  0.5555184176
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0529_qNH_1.557_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0529_qNH_1.557_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1e6e419d1f6f4f48a22bfd93d521643f05e35134
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0529_qNH_1.557_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 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  -1.6116375133 -0.5025600284  1.0739918103
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0530_qNH_1.557_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0530_qNH_1.557_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..26020a138be0adc62eaeb8efcca56187d6ef3723
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0530_qNH_1.557_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=0.995714
+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  -1.6590644686 -0.5088427873  1.0830888828
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0531_qNH_1.557_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0531_qNH_1.557_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a5b6902545fa666d4f33d934418004bc912a639f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0531_qNH_1.557_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.041429
+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  -1.7060479327 -0.5145090930  1.0906818864
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0532_qNH_1.557_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0532_qNH_1.557_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d096d3ed98389e0c5e94ceaceb63bb018a883213
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0532_qNH_1.557_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.087143
+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  -1.7526948958 -0.5195954533  1.0968482476
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0533_qNH_1.557_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0533_qNH_1.557_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b1d406aef66be4d6d56d624e65404197fb237e6a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0533_qNH_1.557_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.132857
+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  -1.7990834998 -0.5241285415  1.1016444418
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0534_qNH_1.557_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0534_qNH_1.557_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ebf75ad36a0427c72070e57998f5fd2278f13280
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0534_qNH_1.557_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.178571
+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  -1.8452710843 -0.5281279227  1.1051118942
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0535_qNH_1.557_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0535_qNH_1.557_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..afe686dbe41c0cc8d34b6257b87977754d34bc33
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0535_qNH_1.557_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.224286
+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  -1.8912993724 -0.5316078275  1.1072807648
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0536_qNH_1.557_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0536_qNH_1.557_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b11d9dbea94a6a8ca33f08f81a266405da92e9e6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0536_qNH_1.557_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.270000
+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  -1.9371983455 -0.5345784632  1.1081727198
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0537_qNH_1.557_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0537_qNH_1.557_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..20a32a600f7575927eacdeaedb2e00beaf3571a9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0537_qNH_1.557_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.315714
+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  -1.9829886266 -0.5370468781  1.1078027499
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0538_qNH_1.557_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0538_qNH_1.557_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..734422c7a7ca9c43aedf457988c5e5a521e04b52
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0538_qNH_1.557_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.361429
+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  -2.0286835075 -0.5390176170  1.1061802725
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0539_qNH_1.557_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0539_qNH_1.557_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ab08cdeff4646c46d4a3651d8fe25daa794388f5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0539_qNH_1.557_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.407143
+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  -2.0742906178 -0.5404933025  1.1033110097
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0540_qNH_1.557_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0540_qNH_1.557_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6136ffc031e1e8a4a012eb051e9a3434eed79417
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0540_qNH_1.557_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.452857
+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  -2.1198122224 -0.5414746796  1.0991965112
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0541_qNH_1.557_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0541_qNH_1.557_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2367716a1797f5f5f4f02dd423f5de045fbdc6a4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0541_qNH_1.557_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.498571
+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  -2.1652468311 -0.5419612120  1.0938356446
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0542_qNH_1.557_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0542_qNH_1.557_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5ab0a4ffe6c47b50d38bba59e3ef2e48828cb5f0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0542_qNH_1.557_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.544286
+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  -2.2105894371 -0.5419512308  1.0872248335
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0543_qNH_1.557_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0543_qNH_1.557_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1c1a7c560e943e66e97d137eea87dad3c0265f55
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0543_qNH_1.557_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.590000
+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  -2.2558317555 -0.5414419343  1.0793581175
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0544_qNH_1.557_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0544_qNH_1.557_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a3adbcf895f9b6d910138a391b8ea01368245238
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0544_qNH_1.557_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.635714
+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  -2.3009628786 -0.5404295677  1.0702276288
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0545_qNH_1.557_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0545_qNH_1.557_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..360c81cc6d0d681ac82ccb1d115ba036d4edb68b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0545_qNH_1.557_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.681429
+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  -2.3459694549 -0.5389095414  1.0598237114
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0546_qNH_1.557_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0546_qNH_1.557_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ffa283980fa85dd1dfb1b146f1fa6a4229399e44
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0546_qNH_1.557_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.727143
+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  -2.3908358084 -0.5368765504  1.0481349212
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0547_qNH_1.557_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0547_qNH_1.557_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..46d6d6d71c686fbfbf85ebeee1c9e9c87b52a1df
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0547_qNH_1.557_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.772857
+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  -2.4355441173 -0.5343245152  1.0351484433
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0548_qNH_1.557_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0548_qNH_1.557_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e340a538f41eedf560f39df085b03c64cd7871b6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0548_qNH_1.557_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.818571
+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  -2.4800744140 -0.5312466110  1.0208499725
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0549_qNH_1.557_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0549_qNH_1.557_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..29417d18584a7729cf4aec64bc16c84654559234
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0549_qNH_1.557_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.864286
+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  -2.5244048834 -0.5276354171  1.0052235347
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0550_qNH_1.557_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0550_qNH_1.557_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3a26ed323b739497ca3ce1153e4fc819a94f3aba
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0550_qNH_1.557_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.910000
+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  -2.5685118026 -0.5234827973  0.9882521427
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0551_qNH_1.557_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0551_qNH_1.557_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f6ba6376e7382bc321eaf4e761166e313c4d4fdc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0551_qNH_1.557_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=1.955714
+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  -2.6123693033 -0.5187799601  0.9699169614
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0552_qNH_1.557_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0552_qNH_1.557_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4aeced88d61eda3c97bfb3c88b29c434fb97ff25
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0552_qNH_1.557_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=2.001429
+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  -2.6559497290 -0.5135174283  0.9501980828
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0553_qNH_1.557_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0553_qNH_1.557_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..20fca68a55afd960490330c73a1312a11725c3c6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0553_qNH_1.557_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=2.047143
+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  -2.6992229197 -0.5076849796  0.9290736917
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0554_qNH_1.557_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0554_qNH_1.557_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ee4f045c1a996257969c31000dd5463aa83c33df
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0554_qNH_1.557_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=2.092857
+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  -2.7421570465 -0.5012717065  0.9065208402
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0555_qNH_1.557_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0555_qNH_1.557_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..531661499742704723b3cf58f500108ae5c3a1d0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0555_qNH_1.557_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=2.138571
+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  -2.7847177771 -0.4942659264  0.8825146732
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0556_qNH_1.557_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0556_qNH_1.557_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4e2f0c85b2c06d2aab35a00a18355d55d719c94d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0556_qNH_1.557_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=2.184286
+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  -2.8268683951 -0.4866550627  0.8570285474
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0557_qNH_1.557_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0557_qNH_1.557_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..921ad9ad370dffbbe9dc2116975a3ab8bac6dcca
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0557_qNH_1.557_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=2.230000
+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  -2.8685696806 -0.4784257641  0.8300342103
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0558_qNH_1.557_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0558_qNH_1.557_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..16351e8ab30e491dc14a3a9d4d69ae512f5fa256
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0558_qNH_1.557_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=2.275714
+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  -2.9097791951 -0.4695635763  0.8015010250
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0559_qNH_1.557_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0559_qNH_1.557_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..80bc62d3e4585db0a7a73e63f3ae5c2340b5b3a7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0559_qNH_1.557_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=2.321429
+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  -2.9504522352 -0.4600531512  0.7713965070
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0560_qNH_1.557_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0560_qNH_1.557_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..219901ed0e84ffadf70e5937aac521f856209493
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0560_qNH_1.557_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=2.367143
+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  -2.9905400441 -0.4498779783  0.7396856088
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0561_qNH_1.557_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0561_qNH_1.557_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..edae0f3daed0519f5a354f88b8d38d83f507c14b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0561_qNH_1.557_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=2.412857
+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  -3.0299904084 -0.4390202060  0.7063305410
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0562_qNH_1.557_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0562_qNH_1.557_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fe6d2a1e11fb18c1833d05acb6191e1341282057
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0562_qNH_1.557_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=2.458571
+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  -3.0687471803 -0.4274606416  0.6712907129
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0563_qNH_1.557_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0563_qNH_1.557_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..153a0607124227c0bff684172855985944f7bfb7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0563_qNH_1.557_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=2.504286
+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  -3.1067495632 -0.4151785725  0.6345220766
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0564_qNH_1.557_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0564_qNH_1.557_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..73faa6be5583af45c231ef3984453d0fddc72ab7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0564_qNH_1.557_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.557143 q_oh=2.550000
+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  -3.1439316343 -0.4021514383  0.5959770677
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0565_qNH_1.594_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0565_qNH_1.594_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c15fc82452e8beefe4ca9b8a396da52ff42175ff
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0565_qNH_1.594_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 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  -1.6162453408 -0.5171585626  1.1104655512
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0566_qNH_1.594_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0566_qNH_1.594_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..36d446e6f6afcbd8674988c061d77e5f5a45b9e3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0566_qNH_1.594_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=0.995714
+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  -1.6629818359 -0.5232057192  1.1190634646
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0567_qNH_1.594_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0567_qNH_1.594_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bbe45525fecadd47068a68da29471f089a77656a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0567_qNH_1.594_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.041429
+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  -1.7094174141 -0.5286851196  1.1262605146
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0568_qNH_1.594_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0568_qNH_1.594_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8aaef868d2e2af8d8d2ce45b7ab8f58e0e955cbc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0568_qNH_1.594_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.087143
+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  -1.7556309919 -0.5336236009  1.1321135938
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0569_qNH_1.594_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0569_qNH_1.594_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c4a4751febd8f79974d58241bcbc2d7d93dafe77
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0569_qNH_1.594_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.132857
+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  -1.8016799090 -0.5380408027  1.1366642466
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0570_qNH_1.594_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0570_qNH_1.594_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a146303d8a78c59ace3946f4ef213c1bb8faf16e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0570_qNH_1.594_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.178571
+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  -1.8476059483 -0.5419509408  1.1399426629
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0571_qNH_1.594_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0571_qNH_1.594_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cce708a44f5f6f153314206e2353aecc905957c2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0571_qNH_1.594_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.224286
+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  -1.8934390909 -0.5453642524  1.1419704791
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0572_qNH_1.594_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0572_qNH_1.594_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a3a28a54ec2b4f652643f3a032fab7402959a8d4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0572_qNH_1.594_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.270000
+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  -1.9391999599 -0.5482877855  1.1427625964
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0573_qNH_1.594_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0573_qNH_1.594_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0c1fd874747d5057671bfc9804ada347c7048d5b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0573_qNH_1.594_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.315714
+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  -1.9849020261 -0.5507261000  1.1423287898
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0574_qNH_1.594_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0574_qNH_1.594_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c6f3a12876d8a751f2d132276d9be91f23f3459c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0574_qNH_1.594_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.361429
+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  -2.0305528593 -0.5526818185  1.1406745432
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0575_qNH_1.594_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0575_qNH_1.594_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..79e9fb65bcf86b5340608f4dace737562dcd8ee8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0575_qNH_1.594_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.407143
+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  -2.0761550820 -0.5541558351  1.1378017637
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0576_qNH_1.594_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0576_qNH_1.594_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6ef89caf89e93d325a190cc8306326acf27012a2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0576_qNH_1.594_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.452857
+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  -2.1217076810 -0.5551477623  1.1337095574
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0577_qNH_1.594_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0577_qNH_1.594_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7fecf41bcfee13ef7199e9c2b073d3711161fc22
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0577_qNH_1.594_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.498571
+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  -2.1672059474 -0.5556560206  1.1283947651
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0578_qNH_1.594_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0578_qNH_1.594_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9cd511e1972c34723ae493614047a19cec4f81c2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0578_qNH_1.594_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.544286
+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  -2.2126421924 -0.5556780172  1.1218516649
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0579_qNH_1.594_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0579_qNH_1.594_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a6260d98b9160e780033aec610c505040f0d0206
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0579_qNH_1.594_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.590000
+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  -2.2580063427 -0.5552102652  1.1140730446
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0580_qNH_1.594_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0580_qNH_1.594_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3c8a126659a6a179655dbfdd33f9dae9e4f17577
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0580_qNH_1.594_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.635714
+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  -2.3032857621 -0.5542484732  1.1050497250
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0581_qNH_1.594_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0581_qNH_1.594_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..37e5f387fcab170783fcf944799b36a1daad74ef
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0581_qNH_1.594_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.681429
+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  -2.3484657283 -0.5527876044  1.0947710369
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0582_qNH_1.594_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0582_qNH_1.594_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6bddc4d8b736fc29416ad16a65419c40d24cb0ca
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0582_qNH_1.594_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.727143
+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  -2.3935296115 -0.5508220561  1.0832251191
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0583_qNH_1.594_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0583_qNH_1.594_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f886f502244a7358e14b498bf002176cef93f2dc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0583_qNH_1.594_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.772857
+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  -2.4384588153 -0.5483453910  1.0703983816
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0584_qNH_1.594_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0584_qNH_1.594_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d5a7b0482ee4085892c433bec853816d869c8d86
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0584_qNH_1.594_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.818571
+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  -2.4832330142 -0.5453506949  1.0562761617
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0585_qNH_1.594_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0585_qNH_1.594_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b2a877c1bb86b90bd5671c7488c8fe080652b765
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0585_qNH_1.594_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.864286
+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  -2.5278299163 -0.5418303980  1.0408423662
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0586_qNH_1.594_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0586_qNH_1.594_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..be24f874f816262041eccb919b473f21a0e93d36
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0586_qNH_1.594_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.910000
+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  -2.5722256797 -0.5377763047  1.0240796501
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0587_qNH_1.594_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0587_qNH_1.594_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b217b8b6ef0039e0b46f4e9662f53fb52949929d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0587_qNH_1.594_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=1.955714
+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  -2.6163943167 -0.5331795936  1.0059693571
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0588_qNH_1.594_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0588_qNH_1.594_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..62aa2342ad5301fd5bd69f99af655c96f8620607
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0588_qNH_1.594_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=2.001429
+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  -2.6603082899 -0.5280309066  0.9864916389
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0589_qNH_1.594_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0589_qNH_1.594_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0c42e2c7d82d020b2b7e22931f094842ce2124ec
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0589_qNH_1.594_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=2.047143
+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  -2.7039380356 -0.5223201110  0.9656249783
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0590_qNH_1.594_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0590_qNH_1.594_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d59d86a518fa785f80ff6a9fdafcd4a5a4b7ae05
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0590_qNH_1.594_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=2.092857
+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  -2.7472522016 -0.5160365078  0.9433468446
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0591_qNH_1.594_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0591_qNH_1.594_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4e6b79321d4ac31ad4bdf05c743776bad4304ca4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0591_qNH_1.594_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=2.138571
+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  -2.7902170517 -0.5091685634  0.9196326807
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0592_qNH_1.594_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0592_qNH_1.594_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..30df5a5701001f4acb84faad0c7529480785400c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0592_qNH_1.594_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=2.184286
+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  -2.8327965847 -0.5017040590  0.8944566779
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0593_qNH_1.594_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0593_qNH_1.594_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6ede725202f43271fa8707039ce67b48fc046857
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0593_qNH_1.594_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=2.230000
+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  -2.8749528921 -0.4936300006  0.8677912392
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0594_qNH_1.594_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0594_qNH_1.594_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..aba147459bceef7b674b72002c61305509fc7750
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0594_qNH_1.594_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=2.275714
+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  -2.9166448466 -0.4849323813  0.8396067411
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0595_qNH_1.594_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0595_qNH_1.594_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..70b3f1071aab12bf7020909c984a578a2e904e9f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0595_qNH_1.594_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=2.321429
+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  -2.9578290561 -0.4755964190  0.8098717719
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0596_qNH_1.594_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0596_qNH_1.594_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..71b8c08831ea730b3913f5791f975cd73bacb6af
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0596_qNH_1.594_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=2.367143
+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  -2.9984584329 -0.4656060205  0.7785522974
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0597_qNH_1.594_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0597_qNH_1.594_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..af4042ba285f0ee9d9c1cc450775f7f6ec68c549
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0597_qNH_1.594_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=2.412857
+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  -3.0384830283 -0.4549441686  0.7456123759
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0598_qNH_1.594_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0598_qNH_1.594_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..646702dd9b6bd342209d92318f056e09cbfc3ce8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0598_qNH_1.594_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=2.458571
+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  -3.0778489597 -0.4435924158  0.7110127877
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0599_qNH_1.594_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0599_qNH_1.594_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..910c914d681483b266a461be7b0545a7724281bf
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0599_qNH_1.594_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=2.504286
+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  -3.1164981721 -0.4315310031  0.6747116903
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0600_qNH_1.594_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0600_qNH_1.594_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..90f060036ea1061a6348720613c8afad2973ab70
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0600_qNH_1.594_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.594286 q_oh=2.550000
+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  -3.1543676040 -0.4187384430  0.6366636053
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0601_qNH_1.631_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0601_qNH_1.631_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..04cee432938cff6ce6223ea48ac69e4066067b9c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0601_qNH_1.631_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 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  -1.6191802818 -0.5314933512  1.1465112603
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0602_qNH_1.631_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0602_qNH_1.631_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..62eea76bd7f9b8adb145d0de65e225b990e0f608
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0602_qNH_1.631_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=0.995714
+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  -1.6653623344 -0.5373513673  1.1547084517
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0603_qNH_1.631_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0603_qNH_1.631_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..58c337d66716b69e19cf03936703067ccba96b37
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0603_qNH_1.631_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.041429
+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  -1.7113601165 -0.5426813687  1.1615889712
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0604_qNH_1.631_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0604_qNH_1.631_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..393bc24e05dcea82c890f49b54d2db42ba9622cd
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0604_qNH_1.631_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.087143
+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  -1.7572308484 -0.5475029057  1.1671943037
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0605_qNH_1.631_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0605_qNH_1.631_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c90732de1a1d0657a5734f9c2f1ad03db1963634
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0605_qNH_1.631_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.132857
+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  -1.8030160745 -0.5518301343  1.1715543111
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0606_qNH_1.631_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0606_qNH_1.631_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..74bcb943a80b431aca8829b6b17b13c4d4e19a59
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0606_qNH_1.631_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.178571
+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  -1.8487452397 -0.5556730980  1.1746903915
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0607_qNH_1.631_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0607_qNH_1.631_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3396954e2b89c9770ac895815e99131ad454d1f5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0607_qNH_1.631_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.224286
+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  -1.8944388478 -0.5590388152  1.1766173566
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0608_qNH_1.631_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0608_qNH_1.631_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fc6cd1807d70058bf255a95d26d693bc982cc2ec
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0608_qNH_1.631_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.270000
+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  -1.9401100118 -0.5619317115  1.1773446836
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0609_qNH_1.631_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0609_qNH_1.631_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..93afb6f888d2e65a58ac2d47c55e52f3ec9c7f15
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0609_qNH_1.631_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.315714
+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  -1.9857663613 -0.5643544395  1.1768777965
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0610_qNH_1.631_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0610_qNH_1.631_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a2bb9c4cb9ab84bddf1612361d2a1ebde205844f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0610_qNH_1.631_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.361429
+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  -2.0314104591 -0.5663078632  1.1752187219
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0611_qNH_1.631_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0611_qNH_1.631_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..aed415ddca39ce604013cfccdcfaebb6819072fd
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0611_qNH_1.631_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.407143
+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  -2.0770414113 -0.5677916847  1.1723666848
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0612_qNH_1.631_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0612_qNH_1.631_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..56399b829b71c90b17a8387b447ca01f574e23c5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0612_qNH_1.631_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.452857
+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  -2.1226548070 -0.5688043543  1.1683184667
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0613_qNH_1.631_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0613_qNH_1.631_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..919970b498961253b1804ae94046442f24b8be45
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0613_qNH_1.631_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.498571
+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  -2.1682433745 -0.5693434580  1.1630689415
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0614_qNH_1.631_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0614_qNH_1.631_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f51c8fc16e52662c996766fd6eb8015fd1a1ef09
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0614_qNH_1.631_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.544286
+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  -2.2137974578 -0.5694056282  1.1566110163
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0615_qNH_1.631_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0615_qNH_1.631_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7b681cb401d63fd15d90aae23dfc7251d75d4fa3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0615_qNH_1.631_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.590000
+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  -2.2593051957 -0.5689868414  1.1489361081
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0616_qNH_1.631_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0616_qNH_1.631_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c5c72538b9d0b41f7946dafadbc87a73540891ee
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0616_qNH_1.631_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.635714
+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  -2.3047526406 -0.5680824188  1.1400343224
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0617_qNH_1.631_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0617_qNH_1.631_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..25a38abe6c208363a74ce53897cc8e9ff8f76244
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0617_qNH_1.631_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.681429
+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  -2.3501239377 -0.5666868171  1.1298939171
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0618_qNH_1.631_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0618_qNH_1.631_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ce4e1669b5c225bd078adccb2dd7eb1b131c8d93
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0618_qNH_1.631_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.727143
+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  -2.3954016228 -0.5647941951  1.1185024945
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0619_qNH_1.631_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0619_qNH_1.631_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fa37346855e804aa613a71ce9979db1b4cd09142
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0619_qNH_1.631_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.772857
+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  -2.4405663841 -0.5623979069  1.1058460475
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0620_qNH_1.631_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0620_qNH_1.631_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a91d22c71bd6deffcaa5dcd670bfa4c553d32c2f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0620_qNH_1.631_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.818571
+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  -2.4855975983 -0.5594908892  1.0919096153
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0621_qNH_1.631_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0621_qNH_1.631_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..47b789fe171d39f63de2283bc9f21bd3643607d3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0621_qNH_1.631_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.864286
+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  -2.5304727349 -0.5560654829  1.0766768663
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0622_qNH_1.631_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0622_qNH_1.631_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d6c1fcf60b6c16f9768ec0e328a79bda5a211820
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0622_qNH_1.631_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.910000
+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  -2.5751675943 -0.5521134924  1.0601303958
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0623_qNH_1.631_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0623_qNH_1.631_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..74f25ca60f99a4ba4420ed94c94707f25045e076
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0623_qNH_1.631_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=1.955714
+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  -2.6196565467 -0.5476260664  1.0422516668
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0624_qNH_1.631_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0624_qNH_1.631_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..09f81f9b4e9ff0a7c1a41f8250770b68c9516537
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0624_qNH_1.631_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=2.001429
+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  -2.6639120546 -0.5425939065  1.0230208311
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0625_qNH_1.631_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0625_qNH_1.631_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1ee190667ebdfeae0cd7a387b466660b87cef5c6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0625_qNH_1.631_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=2.047143
+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  -2.7079051501 -0.5370070886  1.0024168481
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0626_qNH_1.631_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0626_qNH_1.631_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cfdb12623c2a0ce5ca1c84097c245da9af5e7445
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0626_qNH_1.631_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=2.092857
+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  -2.7516047198 -0.5308549732  0.9804172469
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0627_qNH_1.631_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0627_qNH_1.631_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b733210792f05f5257a7459628524e5c6fc3edac
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0627_qNH_1.631_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=2.138571
+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  -2.7949778617 -0.5241263547  0.9569983049
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0628_qNH_1.631_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0628_qNH_1.631_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4549b23fb3758fc92337623a7c44736779cadc5b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0628_qNH_1.631_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=2.184286
+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  -2.8379895284 -0.5168092525  0.9321345708
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0629_qNH_1.631_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0629_qNH_1.631_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a4dc8ede6496012f378b73457b51f0d483d2e0ab
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0629_qNH_1.631_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=2.230000
+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  -2.8806025266 -0.5088910007  0.9057992226
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0630_qNH_1.631_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0630_qNH_1.631_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..82caadae3f4f3757a2b3499de673a10b65a4396b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0630_qNH_1.631_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=2.275714
+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  -2.9227771595 -0.5003580988  0.8779636501
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0631_qNH_1.631_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0631_qNH_1.631_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d76df9fc4bacaae8cb29a80ebb95abe892c1a267
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0631_qNH_1.631_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=2.321429
+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  -2.9644711079 -0.4911960628  0.8485971568
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0632_qNH_1.631_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0632_qNH_1.631_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..703ffa8d654dd85ca7b66305a89b0bcbceaa2062
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0632_qNH_1.631_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=2.367143
+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  -3.0056394299 -0.4813895148  0.8176672582
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0633_qNH_1.631_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0633_qNH_1.631_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..289b84877fb69477ce0dd24a90d39a40e651a27e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0633_qNH_1.631_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=2.412857
+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  -3.0462337264 -0.4709220040  0.7851390261
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0634_qNH_1.631_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0634_qNH_1.631_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fc0cc50f279187d2d1dfdd2f32a7186e993aecb4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0634_qNH_1.631_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=2.458571
+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  -3.0862021416 -0.4597758276  0.7509750286
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0635_qNH_1.631_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0635_qNH_1.631_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0edecbe61d65b2b475ca233c01adb29bf3dd651f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0635_qNH_1.631_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=2.504286
+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  -3.1254893622 -0.4479321208  0.7151351519
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0636_qNH_1.631_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0636_qNH_1.631_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9a1424ed4cac7056f13a981bb0dc63293eb8ea76
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0636_qNH_1.631_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.631429 q_oh=2.550000
+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  -3.1640353067 -0.4353703499  0.6775759442
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0637_qNH_1.669_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0637_qNH_1.669_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..adebaefaf651f4762fc119a17301b89bff551c6f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0637_qNH_1.669_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 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  -1.6205193452 -0.5455907246  1.1821846679
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0638_qNH_1.669_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0638_qNH_1.669_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..11219b475d2377e068eb95ba56dcbe895a37ba59
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0638_qNH_1.669_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=0.995714
+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  -1.6662618137 -0.5512987605  1.1900641069
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0639_qNH_1.669_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0639_qNH_1.669_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..10f79696358d95147cd3c651450aed67101b283c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0639_qNH_1.669_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.041429
+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  -1.7119163326 -0.5565116537  1.1966965519
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0640_qNH_1.669_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0640_qNH_1.669_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..122a440a904e70bbbecb1da8168f11ad08463a4c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0640_qNH_1.669_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.087143
+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  -1.7575237311 -0.5612433366  1.2021114774
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0641_qNH_1.669_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0641_qNH_1.669_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3f953414e3a84d97dd3dad3e7c5607df7a37f2d4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0641_qNH_1.669_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.132857
+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  -1.8031126792 -0.5655035994  1.2063296555
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0642_qNH_1.669_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0642_qNH_1.669_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d79fd8d5ff6ea9b6cbd19519c8b2c29c742f67da
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0642_qNH_1.669_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.178571
+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  -1.8487030847 -0.5692992221  1.2093654213
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0643_qNH_1.669_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0643_qNH_1.669_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7c9604847862684297f700059c97256d4838e056
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0643_qNH_1.669_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.224286
+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  -1.8943075839 -0.5726345410  1.2112280134
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0644_qNH_1.669_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0644_qNH_1.669_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c638d4be2e41b0d5167366c72bb4aa923b1ea8f2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0644_qNH_1.669_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.270000
+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  -1.9399335080 -0.5755119997  1.2119225579
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0645_qNH_1.669_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0645_qNH_1.669_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9f2c8594de5ebd85c960dca84c75a5fc182ce252
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0645_qNH_1.669_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.315714
+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  -1.9855831817 -0.5779324626  1.2114509620
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0646_qNH_1.669_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0646_qNH_1.669_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..24526d930e593670d2aa0954ab9567148b5ddfe4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0646_qNH_1.669_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.361429
+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  -2.0312557706 -0.5798956019  1.2098123913
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0647_qNH_1.669_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0647_qNH_1.669_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..114e5a5cdc9b4888495f48b0e42b6390d42ee1b5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0647_qNH_1.669_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.407143
+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  -2.0769466850 -0.5813998679  1.2070036869
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0648_qNH_1.669_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0648_qNH_1.669_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..57f4322fc6c71e9a734b50a553886a1df91765f7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0648_qNH_1.669_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.452857
+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  -2.1226490704 -0.5824429060  1.2030198418
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0649_qNH_1.669_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0649_qNH_1.669_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..17ff777f6dad2fb2c53f288ac9c01de699421175
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0649_qNH_1.669_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.498571
+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  -2.1683533902 -0.5830214978  1.1978539419
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0650_qNH_1.669_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0650_qNH_1.669_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..16d67dc7c1377346d1f5e0d0bc71683d2c203793
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0650_qNH_1.669_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.544286
+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  -2.2140483789 -0.5831317391  1.1914978811
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0651_qNH_1.669_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0651_qNH_1.669_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3192f953e63a202d75a9e432348f0ad00afea2c4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0651_qNH_1.669_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.590000
+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  -2.2597206256 -0.5827690999  1.1839419437
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0652_qNH_1.669_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0652_qNH_1.669_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..23a36b1b85cb107ba629591578ded90780f8762e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0652_qNH_1.669_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.635714
+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  -2.3053550503 -0.5819284543  1.1751752221
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0653_qNH_1.669_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0653_qNH_1.669_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fdd1515f6d7f14062cffef22a86b429b7f099cac
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0653_qNH_1.669_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.681429
+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  -2.3509349040 -0.5806040206  1.1651856166
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0654_qNH_1.669_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0654_qNH_1.669_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9d45653bb139ff8734b43bf6066ea019a1ac50d3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0654_qNH_1.669_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.727143
+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  -2.3964420670 -0.5787896893  1.1539600737
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0655_qNH_1.669_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0655_qNH_1.669_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..754920850b55fc627d36c32a1e7908b39cc11e10
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0655_qNH_1.669_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.772857
+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  -2.4418568102 -0.5764786654  1.1414842884
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0656_qNH_1.669_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0656_qNH_1.669_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..340daec98862d90184502b21ff49eb2a318fe9cf
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0656_qNH_1.669_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.818571
+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  -2.4871579142 -0.5736637369  1.1277428826
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0657_qNH_1.669_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0657_qNH_1.669_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..91a31dc02ecac079473c44fbf530f030a8094214
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0657_qNH_1.669_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.864286
+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  -2.5323226102 -0.5703371850  1.1127195247
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0658_qNH_1.669_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0658_qNH_1.669_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..662410f9c3e76e000d4d70210514c8ebd16ddccc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0658_qNH_1.669_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.910000
+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  -2.5773270562 -0.5664907543  1.0963968696
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0659_qNH_1.669_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0659_qNH_1.669_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d37e20782586e3d647fd8aadfae18bcd025f9ead
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0659_qNH_1.669_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=1.955714
+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  -2.6221453838 -0.5621157426  1.0787562612
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0660_qNH_1.669_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0660_qNH_1.669_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0e2672419732f1cff198fe2231e2961812a28422
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0660_qNH_1.669_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=2.001429
+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  -2.6667506517 -0.5572029112  1.0597781492
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0661_qNH_1.669_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0661_qNH_1.669_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3c66c0c64478d40bca68820c06735fcde5d0bf6e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0661_qNH_1.669_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=2.047143
+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  -2.7111137729 -0.5517423061  1.0394416718
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0662_qNH_1.669_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0662_qNH_1.669_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..93ff87392e70c5422268a6759f9f52c64954d2d4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0662_qNH_1.669_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=2.092857
+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  -2.7552045874 -0.5457236754  1.0177248351
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0663_qNH_1.669_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0663_qNH_1.669_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c0a09fa8d93cef7c286bc6e2812efa22f97df2f4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0663_qNH_1.669_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=2.138571
+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  -2.7989905511 -0.5391359324  0.9946042739
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0664_qNH_1.669_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0664_qNH_1.669_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d4167baa5dcefb69d3b722cd4eb6b47468fef986
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0664_qNH_1.669_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=2.184286
+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  -2.8424375701 -0.5319673650  0.9700552524
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0665_qNH_1.669_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0665_qNH_1.669_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ffdaf17a96b660ef7b4fb51c68afd7601e7b5735
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0665_qNH_1.669_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=2.230000
+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  -2.8855092857 -0.5242056350  0.9440515444
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0666_qNH_1.669_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0666_qNH_1.669_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3a2a9958f547d473790e26e093a79ec9ae3a7728
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0666_qNH_1.669_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=2.275714
+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  -2.9281673123 -0.5158376592  0.9165653743
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0667_qNH_1.669_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0667_qNH_1.669_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..94c9b0392a24b023b7ef00a68b5449c87759ba66
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0667_qNH_1.669_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=2.321429
+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  -2.9703705227 -0.5068493111  0.8875669397
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0668_qNH_1.669_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0668_qNH_1.669_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a383d1bf6ca0d7fce691d3e491ee29caff610752
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0668_qNH_1.669_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=2.367143
+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  -3.0120754057 -0.4972258686  0.8570249482
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0669_qNH_1.669_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0669_qNH_1.669_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..afeabdffe511467d64a153406b0e778166e083df
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0669_qNH_1.669_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=2.412857
+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  -3.0532353504 -0.4869513576  0.8249056039
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0670_qNH_1.669_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0670_qNH_1.669_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..038b699b800a813af9fb3342f4fd91368a54a693
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0670_qNH_1.669_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=2.458571
+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  -3.0938007657 -0.4760088801  0.7911730845
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0671_qNH_1.669_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0671_qNH_1.669_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..99bdc94fe3426a6a85382f37f7d0af8ac8b6851a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0671_qNH_1.669_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=2.504286
+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  -3.1337184842 -0.4643802567  0.7557888853
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0672_qNH_1.669_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0672_qNH_1.669_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e1e6e2173a6747c1537f14c8e13af2d22215012a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0672_qNH_1.669_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.668571 q_oh=2.550000
+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  -3.1729308087 -0.4520458775  0.7187114619
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0673_qNH_1.706_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0673_qNH_1.706_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0529c0c24d011773c4a88a5979b6880dd1b3f36b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0673_qNH_1.706_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 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  -1.6203204670 -0.5594704565  1.2175277060
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0674_qNH_1.706_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0674_qNH_1.706_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..50fe0ab1e87d6756caf59a62a1a979a232154686
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0674_qNH_1.706_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=0.995714
+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  -1.6657222353 -0.5650622336  1.2251608586
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0675_qNH_1.706_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0675_qNH_1.706_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8105ee17b39b8310c9729fc6cc3d8b6f99c375a4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0675_qNH_1.706_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.041429
+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  -1.7111164607 -0.5701863308  1.2316051317
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0676_qNH_1.706_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0676_qNH_1.706_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..774e618e5c11751ae16f79ffde230c40b8f9eb46
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0676_qNH_1.706_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.087143
+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  -1.7565307998 -0.5748521506  1.2368805227
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0677_qNH_1.706_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0677_qNH_1.706_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..409f4029c644542cd3c98ccb712c52eaaf5609da
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0677_qNH_1.706_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.132857
+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  -1.8019842069 -0.5790661453  1.2410007108
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0678_qNH_1.706_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0678_qNH_1.706_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d16ecb6906430ed8935adca8b2cfb8bd986d079e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0678_qNH_1.706_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.178571
+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  -1.8474886029 -0.5828324425  1.2439743685
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0679_qNH_1.706_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0679_qNH_1.706_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..16c8dd568bd48ebcb44323394d6fa83ad71ee0ba
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0679_qNH_1.706_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.224286
+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  -1.8930505444 -0.5861532178  1.2458061450
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0680_qNH_1.706_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0680_qNH_1.706_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3f68b10e94476afc5ec0468203d6ceac6ee8dab6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0680_qNH_1.706_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.270000
+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  -1.9386721770 -0.5890292162  1.2464975900
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0681_qNH_1.706_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0681_qNH_1.706_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..617b436956a675903d2c88a3f0b29d2885b811d3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0681_qNH_1.706_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.315714
+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  -1.9843521299 -0.5914600206  1.2460478691
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0682_qNH_1.706_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0682_qNH_1.706_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e20178678c53df9d6a6b0175a109ae9eef19155c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0682_qNH_1.706_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.361429
+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  -2.0300858135 -0.5934439917  1.2444534655
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0683_qNH_1.706_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0683_qNH_1.706_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..be3686e8a314d12cd5b6f2a1103177297ce6315d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0683_qNH_1.706_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.407143
+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  -2.0758663733 -0.5949788646  1.2417095512
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0684_qNH_1.706_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0684_qNH_1.706_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..032fea678978202cc43d1bd85b4bfc4171a67339
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0684_qNH_1.706_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.452857
+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  -2.1216845109 -0.5960613909  1.2378093315
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0685_qNH_1.706_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0685_qNH_1.706_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0fecffa97bc4f566a3140a84b0d042e00cd901b2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0685_qNH_1.706_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.498571
+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  -2.1675290208 -0.5966877856  1.2327448191
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0686_qNH_1.706_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0686_qNH_1.706_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d873acd0ab6ef2dea2083c45d29c0be40214026c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0686_qNH_1.706_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.544286
+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  -2.2133870282 -0.5968536678  1.2265065371
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0687_qNH_1.706_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0687_qNH_1.706_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..746b3c820d303309036e888428f96938fbeb0c95
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0687_qNH_1.706_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.590000
+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  -2.2592439301 -0.5965540307  1.2190841141
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0688_qNH_1.706_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0688_qNH_1.706_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8b2c0e97236ec035e8af5d014fa0a3737c79719a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0688_qNH_1.706_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.635714
+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  -2.3050836928 -0.5957834205  1.2104658677
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0689_qNH_1.706_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0689_qNH_1.706_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..88f52b7901f22601acc84844691fef9d3a549c4c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0689_qNH_1.706_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.681429
+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  -2.3508890309 -0.5945359364  1.2006392213
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0690_qNH_1.706_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0690_qNH_1.706_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..804e4bd33539a419810b58c1a449cac5facbddfe
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0690_qNH_1.706_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.727143
+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  -2.3966410498 -0.5928051410  1.1895906446
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0691_qNH_1.706_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0691_qNH_1.706_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f0b7517366ad236d734b20a8427c79290be7a7c1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0691_qNH_1.706_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.772857
+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  -2.4423194839 -0.5905840904  1.1773054749
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0692_qNH_1.706_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0692_qNH_1.706_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..acd4b5413459b330516babd388e61ab2ba02b4a2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0692_qNH_1.706_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.818571
+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  -2.4879031140 -0.5878656022  1.1637683938
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0693_qNH_1.706_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0693_qNH_1.706_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..59311122672f68b54da64727d5385d91ae4f1d3f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0693_qNH_1.706_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.864286
+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  -2.5333691710 -0.5846418087  1.1489627716
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0694_qNH_1.706_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0694_qNH_1.706_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3f30b00ad580d6991403c07b3d4b6bff46f61c8e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0694_qNH_1.706_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.910000
+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  -2.5786934555 -0.5809045141  1.1328712634
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0695_qNH_1.706_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0695_qNH_1.706_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3e834cb6b0924ebe6a1e1b871610009b52fb0312
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0695_qNH_1.706_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=1.955714
+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  -2.6238503375 -0.5766450460  1.1154753917
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0696_qNH_1.706_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0696_qNH_1.706_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9a1b95ea09745c9d7c3bffa5960e180fd805c05f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0696_qNH_1.706_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=2.001429
+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  -2.6688132333 -0.5718541955  1.0967558446
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0697_qNH_1.706_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0697_qNH_1.706_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9f9cc43bf87bb6c87b15d488a3fc92a5d61eeba7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0697_qNH_1.706_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=2.047143
+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  -2.7135535327 -0.5665222769  1.0766919393
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0698_qNH_1.706_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0698_qNH_1.706_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0e64b27c267baa9697448ec2a66bd0c550512024
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0698_qNH_1.706_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=2.092857
+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  -2.7580413142 -0.5606391274  1.0552621585
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0699_qNH_1.706_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0699_qNH_1.706_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1018d408401e924a02e7eb836ea431e2df95a7cb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0699_qNH_1.706_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=2.138571
+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  -2.8022448680 -0.5541938098  1.0324434352
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0700_qNH_1.706_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0700_qNH_1.706_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bc5bdfc9bbf217f9a672dca9b7d11519326876e1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0700_qNH_1.706_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=2.184286
+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  -2.8461309348 -0.5471750289  1.0082116892
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0701_qNH_1.706_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0701_qNH_1.706_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..55a0862eeadb6abbde6976f3be14992972a3636a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0701_qNH_1.706_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=2.230000
+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  -2.8896638711 -0.5395706849  0.9825413501
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0702_qNH_1.706_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0702_qNH_1.706_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8f7e3262126fee7fdc12debc81da7c69d0a67fed
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0702_qNH_1.706_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=2.275714
+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  -2.9328062450 -0.5313679331  0.9554052976
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0703_qNH_1.706_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0703_qNH_1.706_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3cc0edf873cb24a6639423dfecf605931de74911
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0703_qNH_1.706_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=2.321429
+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  -2.9755184792 -0.5225533029  0.9267748621
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0704_qNH_1.706_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0704_qNH_1.706_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dfba2a2affb33c60e617001bccda73f9111f9f51
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0704_qNH_1.706_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=2.367143
+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  -3.0177584927 -0.5131123996  0.8966195855
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0705_qNH_1.706_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0705_qNH_1.706_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5de042182f44c3547b45ad007ac4cc1402225494
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0705_qNH_1.706_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=2.412857
+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  -3.0594811052 -0.5030298751  0.8649069833
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0706_qNH_1.706_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0706_qNH_1.706_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..34485b581a95f1095ef88c7bee53124eb8f63af0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0706_qNH_1.706_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=2.458571
+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  -3.1006386330 -0.4922894275  0.8316024849
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0707_qNH_1.706_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0707_qNH_1.706_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cb7f8ae6f8ccc369b04b683b7b822a81502cb731
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0707_qNH_1.706_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=2.504286
+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  -3.1411799353 -0.4808735629  0.7966691352
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0708_qNH_1.706_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0708_qNH_1.706_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e0740472cc9f25fffb723c1e4a7c5be804ce26bd
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0708_qNH_1.706_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.705714 q_oh=2.550000
+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  -3.1810501758 -0.4687636548  0.7600672377
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0709_qNH_1.743_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0709_qNH_1.743_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ccb50548808725511fa8e8d246b3f02a1d94928a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0709_qNH_1.743_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 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  -1.6186269796 -0.5731472844  1.2525715774
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0710_qNH_1.743_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0710_qNH_1.743_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f02479f257fe7965b1faa8caab99ad5fa6b7c05d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0710_qNH_1.743_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=0.995714
+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  -1.6637746533 -0.5786523814  1.2600210881
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0711_qNH_1.743_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0711_qNH_1.743_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..abd68cc338892bec1528b00820dcea11f2d7d0ef
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0711_qNH_1.743_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.041429
+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  -1.7089821374 -0.5837127463  1.2663303567
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0712_qNH_1.743_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0712_qNH_1.743_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a8112919766da13d2d84078f488f8d1d870332da
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0712_qNH_1.743_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.087143
+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  -1.7542669556 -0.5883343842  1.2715121386
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0713_qNH_1.743_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0713_qNH_1.743_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9b1011bbbcb16a316bd3b6ae5676f6093e9dd38e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0713_qNH_1.743_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.132857
+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  -1.7996400157 -0.5925209756  1.2755742718
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0714_qNH_1.743_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0714_qNH_1.743_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bf494ad29847618939eba2208af6dba1af3306d3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0714_qNH_1.743_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.178571
+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  -1.8451070396 -0.5962745175  1.2785208094
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0715_qNH_1.743_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0715_qNH_1.743_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fd4ce896c292a415a0bd4eb700e2963992fccf75
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0715_qNH_1.743_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.224286
+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  -1.8906693982 -0.5995954418  1.2803529436
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0716_qNH_1.743_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0716_qNH_1.743_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4ac76dc3cec0e08d00af042e851108d8dad9abb4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0716_qNH_1.743_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.270000
+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  -1.9363253035 -0.6024831525  1.2810691841
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0717_qNH_1.743_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0717_qNH_1.743_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d300a1088135e002eec4dd37fffc1559910dc7bf
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0717_qNH_1.743_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.315714
+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  -1.9820698082 -0.6049359510  1.2806660740
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0718_qNH_1.743_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0718_qNH_1.743_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..38a2b68b60d106a23c16b41be9b690306ffb38e9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0718_qNH_1.743_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.361429
+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  -2.0278959386 -0.6069514827  1.2791385468
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0719_qNH_1.743_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0719_qNH_1.743_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..93243023a91e021525fae1b7859ba60dc465b5b8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0719_qNH_1.743_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.407143
+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  -2.0737942176 -0.6085264994  1.2764796884
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0720_qNH_1.743_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0720_qNH_1.743_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..612e545666d7d4f1d64437048715f51fb73caf5d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0720_qNH_1.743_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.452857
+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  -2.1197537971 -0.6096572756  1.2726817502
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0721_qNH_1.743_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0721_qNH_1.743_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4c82382d205f8e1c2a2512556f4e7423af0bca33
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0721_qNH_1.743_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.498571
+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  -2.1657618621 -0.6103394900  1.2677354338
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0722_qNH_1.743_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0722_qNH_1.743_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..074b42af25a7b8078d0b8fdfc65cdba0c74f53e1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0722_qNH_1.743_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.544286
+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  -2.2118042863 -0.6105682850  1.2616304874
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0723_qNH_1.743_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0723_qNH_1.743_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7d3975b76f6cc9df6dd9092d892dc4466b8b6d88
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0723_qNH_1.743_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.590000
+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  -2.2578655129 -0.6103383555  1.2543557051
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0724_qNH_1.743_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0724_qNH_1.743_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8585a4981fe22e712e396af0d2ac37caca548ba5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0724_qNH_1.743_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.635714
+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  -2.3039286142 -0.6096439797  1.2458989277
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0725_qNH_1.743_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0725_qNH_1.743_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2eb805a4e341bae475057d6de982e31938fda2e3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0725_qNH_1.743_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.681429
+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  -2.3499758279 -0.6084789884  1.2362471613
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0726_qNH_1.743_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0726_qNH_1.743_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d36cb894c2558d962ad90767d037a270381da965
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0726_qNH_1.743_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.727143
+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  -2.3959877231 -0.6068368549  1.2253863988
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0727_qNH_1.743_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0727_qNH_1.743_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fb18b5dbd85c4cef8a7328111d3798816530c1b5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0727_qNH_1.743_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.772857
+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  -2.4419437956 -0.6047105459  1.2133019776
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0728_qNH_1.743_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0728_qNH_1.743_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bc6ce8a9907e79c04fba7f85013137c37cc067fa
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0728_qNH_1.743_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.818571
+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  -2.4878225879 -0.6020927299  1.1999781619
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0729_qNH_1.743_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0729_qNH_1.743_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c622640257d3f9f34ffbe0de1fa927047b4e17c2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0729_qNH_1.743_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.864286
+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  -2.5336012117 -0.5989755989  1.1853985010
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0730_qNH_1.743_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0730_qNH_1.743_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3399d6f30fb0faa19432ccf63de22efe4a8f8f8b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0730_qNH_1.743_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.910000
+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  -2.5792555867 -0.5953509571  1.1695455901
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0731_qNH_1.743_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0731_qNH_1.743_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b615d70ad86238dcaa51a9a25361693ee62e083a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0731_qNH_1.743_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=1.955714
+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  -2.6247603214 -0.5912101321  1.1524011904
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0732_qNH_1.743_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0732_qNH_1.743_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..32fa86708fee9a0181e151ce2b9fe432b875659d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0732_qNH_1.743_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=2.001429
+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  -2.6700890705 -0.5865441235  1.1339460495
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0733_qNH_1.743_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0733_qNH_1.743_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7e17336f14e6a992a21d39108ee0b40fab17a88a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0733_qNH_1.743_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=2.047143
+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  -2.7152134623 -0.5813432755  1.1141598423
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0734_qNH_1.743_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0734_qNH_1.743_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..21a8c76839b1f09527f4ef97eb8819660aa06e17
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0734_qNH_1.743_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=2.092857
+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  -2.7601044095 -0.5755976042  1.0930213494
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0735_qNH_1.743_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0735_qNH_1.743_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..29232137e848c9c32a432d0f12006d414892c547
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0735_qNH_1.743_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=2.138571
+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  -2.8047305603 -0.5692965298  1.0705081595
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0736_qNH_1.743_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0736_qNH_1.743_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ee90c9aebef6fe983fe243a28ec92c92f120e122
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0736_qNH_1.743_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=2.184286
+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  -2.8490593704 -0.5624287870  1.0465964904
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0737_qNH_1.743_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0737_qNH_1.743_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2461f9a9fbe3832d13cc24587200c59896ad4958
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0737_qNH_1.743_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=2.230000
+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  -2.8930561500 -0.5549827232  1.0212614870
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0738_qNH_1.743_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0738_qNH_1.743_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3b2d17bd0db8d08f4c4bd51837ca8b53be0a4e61
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0738_qNH_1.743_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=2.275714
+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  -2.9366847786 -0.5469458809  0.9944768636
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0739_qNH_1.743_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0739_qNH_1.743_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dae6f47019279d9b5e22fa2ee3fe977603335d9d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0739_qNH_1.743_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=2.321429
+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  -2.9799063941 -0.5383050280  0.9662146059
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0740_qNH_1.743_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0740_qNH_1.743_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..75f911cec94f355d1b5062b03a1fa243e648a527
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0740_qNH_1.743_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=2.367143
+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  -3.0226803460 -0.5290463063  0.9364453886
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0741_qNH_1.743_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0741_qNH_1.743_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fe5a14ce639d4f2b06fc066894b810e93bad750a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0741_qNH_1.743_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=2.412857
+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  -3.0649631230 -0.5191549041  0.9051376808
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0742_qNH_1.743_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0742_qNH_1.743_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f7c6ea04742e45fc4f742bca805ee754e421dd10
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0742_qNH_1.743_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=2.458571
+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  -3.1067088294 -0.5086150858  0.8722582230
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0743_qNH_1.743_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0743_qNH_1.743_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4eadb966d899b0c281408a09530325ffcde60887
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0743_qNH_1.743_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=2.504286
+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  -3.1478681127 -0.4974100726  0.8377714910
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0744_qNH_1.743_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0744_qNH_1.743_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c7d91fc4f808942c170ad9d121001f0dafdae0a1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0744_qNH_1.743_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.742857 q_oh=2.550000
+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  -3.1883884015 -0.4855219534  0.8016395761
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0745_qNH_1.780_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0745_qNH_1.780_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fa9d0f06862be313478d1396a20a62273df3af0f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0745_qNH_1.780_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 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  -1.6154702352 -0.5866319369  1.2873390215
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0746_qNH_1.780_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0746_qNH_1.780_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bdf1783a4291fe49c6b0de46e09b73c3afb1f38c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0746_qNH_1.780_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=0.995714
+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  -1.6604408830 -0.5920766395  1.2946605610
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0747_qNH_1.780_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0747_qNH_1.780_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fe1f42e9a59ad792fc464206b028ee8debfa4450
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0747_qNH_1.780_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.041429
+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  -1.7055280253 -0.5970959666  1.3008828664
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0748_qNH_1.780_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0748_qNH_1.780_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..17fec5dfe88f931d65e80f954c8a1247bd64d2fb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0748_qNH_1.780_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.087143
+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  -1.7507411988 -0.6016931517  1.3060128817
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0749_qNH_1.780_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0749_qNH_1.780_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..62e69e9b49d60fdbbbbe6b0e68d6300800d4d2b7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0749_qNH_1.780_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.132857
+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  -1.7960849334 -0.6058697296  1.3100537360
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0750_qNH_1.780_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0750_qNH_1.780_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b2a88bcd5d988584f7fd024b62152af45185af7e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0750_qNH_1.780_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.178571
+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  -1.8415597059 -0.6096258940  1.3130059361
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0751_qNH_1.780_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0751_qNH_1.780_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..33cdb30639a036f89b4e11a822f2016378b53866
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0751_qNH_1.780_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.224286
+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  -1.8871628937 -0.6129607658  1.3148675149
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0752_qNH_1.780_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0752_qNH_1.780_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4c521c522cb5b2a7206fa92ef53c07a053e9c51e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0752_qNH_1.780_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.270000
+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  -1.9328892517 -0.6158724972  1.3156347174
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0753_qNH_1.780_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0753_qNH_1.780_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c029f7323017b4ee8c5b027b1326442d3c594fe3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0753_qNH_1.780_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.315714
+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  -1.9787312696 -0.6183585849  1.3153021196
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0754_qNH_1.780_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0754_qNH_1.780_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..92188edb03eb98cea08990affd3e968b6e52a999
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0754_qNH_1.780_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.361429
+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  -2.0246794107 -0.6204157505  1.3138628073
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0755_qNH_1.780_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0755_qNH_1.780_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..004fc6140d3aae32776950927301e37841232f07
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0755_qNH_1.780_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.407143
+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  -2.0707227078 -0.6220402390  1.3113087934
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0756_qNH_1.780_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0756_qNH_1.780_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1e9fd72ab1b7b9f38f07eba4c5fdebb7471da556
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0756_qNH_1.780_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.452857
+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  -2.1168484054 -0.6232276992  1.3076308990
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0757_qNH_1.780_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0757_qNH_1.780_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..54fb43ab2f11792a861803ac8fd8da446da3080c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0757_qNH_1.780_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.498571
+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  -2.1630426157 -0.6239734224  1.3028191699
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0758_qNH_1.780_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0758_qNH_1.780_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b52be8cfdb43f85e1d555f3f5ae17b849801760a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0758_qNH_1.780_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.544286
+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  -2.2092903779 -0.6242722528  1.2968625794
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0759_qNH_1.780_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0759_qNH_1.780_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c89dbd67a1f161533dca021d4970fbc7aaa03e71
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0759_qNH_1.780_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.590000
+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  -2.2555750027 -0.6241185577  1.2897493257
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0760_qNH_1.780_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0760_qNH_1.780_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..251e5bb4f7ab7c731a93b300e5b972c3bc975ebb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0760_qNH_1.780_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.635714
+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  -2.3018791452 -0.6235064363  1.2814667727
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0761_qNH_1.780_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0761_qNH_1.780_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..11ae8b379abad81067917d8958efeac04dcf49f7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0761_qNH_1.780_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.681429
+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  -2.3481844471 -0.6224294810  1.2720015092
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0762_qNH_1.780_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0762_qNH_1.780_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..352965bd6f08697dd345e79cc6da3499975eeea8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0762_qNH_1.780_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.727143
+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  -2.3944710004 -0.6208810758  1.2613393495
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0763_qNH_1.780_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0763_qNH_1.780_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..af7f9b30390e1020b38b6ac1a0f52110ddc856f6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0763_qNH_1.780_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.772857
+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  -2.4407183013 -0.6188540980  1.2494653326
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0764_qNH_1.780_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0764_qNH_1.780_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..180740311bcb023853eefb9595578a25a62f3798
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0764_qNH_1.780_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.818571
+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  -2.4869047727 -0.6163412458  1.2363639019
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0765_qNH_1.780_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0765_qNH_1.780_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4861303270b8c12bb7ccb9714c6ad242ac3139a9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0765_qNH_1.780_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.864286
+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  -2.5330072881 -0.6133346516  1.2220184276
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0766_qNH_1.780_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0766_qNH_1.780_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..50ec1d1cb0b88fff7bacf420f172e02f1aac1698
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0766_qNH_1.780_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.910000
+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  -2.5790020057 -0.6098261494  1.2064116243
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0767_qNH_1.780_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0767_qNH_1.780_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1ace1371cd0df817d8cee11e7302ec1e09eee283
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0767_qNH_1.780_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=1.955714
+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  -2.6248640106 -0.6058071861  1.1895253723
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0768_qNH_1.780_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0768_qNH_1.780_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..eeca5febfbc22789a4d99d6a32e12d5d244c6989
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0768_qNH_1.780_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=2.001429
+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  -2.6705668385 -0.6012688209  1.1713406577
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0769_qNH_1.780_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0769_qNH_1.780_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f9425691e0ba815dc3f1d9c3620aa87eaa76cee7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0769_qNH_1.780_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=2.047143
+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  -2.7160827135 -0.5962015468  1.1518374533
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0770_qNH_1.780_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0770_qNH_1.780_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3d2cf47b28d1dbb1c4e1d50375a10b93d85ee814
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0770_qNH_1.780_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=2.092857
+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  -2.7613830255 -0.5905955292  1.1309948379
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0771_qNH_1.780_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0771_qNH_1.780_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bbc076634479d03b0eb3a98111c2a35f925ae268
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0771_qNH_1.780_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=2.138571
+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  -2.8064370184 -0.5844403968  1.1087908173
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0772_qNH_1.780_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0772_qNH_1.780_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1e4d2b715b9d05c7690ec45509f47f7f9159fae0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0772_qNH_1.780_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=2.184286
+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  -2.8512127442 -0.5777252121  1.0852023246
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0773_qNH_1.780_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0773_qNH_1.780_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..807ee91bf2ece2b13e1d44159b5a7358d0435ace
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0773_qNH_1.780_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=2.230000
+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  -2.8956767050 -0.5704385013  1.0602049219
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0774_qNH_1.780_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0774_qNH_1.780_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..adc17ad3c8792012d6cc466c2075b9448b611e86
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0774_qNH_1.780_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=2.275714
+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  -2.9397932572 -0.5625681050  1.0337730387
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0775_qNH_1.780_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0775_qNH_1.780_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2c09a4043575856c3da522cf356b731b81041f1d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0775_qNH_1.780_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=2.321429
+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  -2.9835250884 -0.5541013573  1.0058796146
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0776_qNH_1.780_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0776_qNH_1.780_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..adc4f35a6810631dbe450bc487db64b22ca9c228
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0776_qNH_1.780_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=2.367143
+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  -3.0268326211 -0.5450246682  0.9764959798
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0777_qNH_1.780_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0777_qNH_1.780_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..27a0b21a4210c7485f01c3a6942a70c7a4ca0bfd
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0777_qNH_1.780_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=2.412857
+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  -3.0696737744 -0.5353237922  0.9455919146
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0778_qNH_1.780_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0778_qNH_1.780_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..02d9594c2735fa2ed3daa6aabd56081d1dfd74d2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0778_qNH_1.780_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=2.458571
+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  -3.1120042024 -0.5249835004  0.9131352326
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0779_qNH_1.780_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0779_qNH_1.780_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9f26ae349f1d5d8bc0a450748c62a3f52ddd26cc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0779_qNH_1.780_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=2.504286
+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  -3.1537766982 -0.5139876996  0.8790917207
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0780_qNH_1.780_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0780_qNH_1.780_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1f7cf64e96d5de719239034e8937597c12c3b944
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0780_qNH_1.780_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.780000 q_oh=2.550000
+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  -3.1949404788 -0.5023191043  0.8434249008
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0781_qNH_1.817_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0781_qNH_1.817_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d87f3bf5bf38946a0aac650a368dcfbc29b4ce23
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0781_qNH_1.817_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 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  -1.6108719297 -0.5999318200  1.3218456844
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0782_qNH_1.817_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0782_qNH_1.817_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..748b966ccfaf5e599b001719d97419d8c0a60dd3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0782_qNH_1.817_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=0.995714
+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  -1.6557352296 -0.6053398956  1.3290896186
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0783_qNH_1.817_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0783_qNH_1.817_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..79e7b5f374343d45ccc18c8bc919df921489f9eb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0783_qNH_1.817_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.041429
+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  -1.7007628865 -0.6103389124  1.3352689193
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0784_qNH_1.817_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0784_qNH_1.817_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..74d33fdcae194cbff6b75462919740d7c5fccda7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0784_qNH_1.817_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.087143
+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  -1.7459578805 -0.6149299135  1.3403857917
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0785_qNH_1.817_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0785_qNH_1.817_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cac9324567dce169a6abb4bc74627f7e2946011f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0785_qNH_1.817_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.132857
+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  -1.7913197349 -0.6191126754  1.3444398187
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0786_qNH_1.817_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0786_qNH_1.817_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..94eca59a3a58ea90671025180be7a1888090b27b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0786_qNH_1.817_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.178571
+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  -1.8368448137 -0.6228860059  1.3474283776
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0787_qNH_1.817_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0787_qNH_1.817_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..41b7d4921af796c30b3b4c6443f9e323474b313e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0787_qNH_1.817_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.224286
+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  -1.8825269777 -0.6262478190  1.3493470577
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0788_qNH_1.817_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0788_qNH_1.817_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ad0bc94c4bef91daa936dff13fdb3a702361a986
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0788_qNH_1.817_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.270000
+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  -1.9283584187 -0.6291954026  1.3501901965
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0789_qNH_1.817_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0789_qNH_1.817_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7f3f7dd1eb354174ade256ac705e4cb25b66e04f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0789_qNH_1.817_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.315714
+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  -1.9743291826 -0.6317254189  1.3499506415
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0790_qNH_1.817_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0790_qNH_1.817_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d1dcfea4c58c12645aa5b2e001fc0aa8dffcec6f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0790_qNH_1.817_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.361429
+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  -2.0204281235 -0.6338340233  1.3486202865
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0791_qNH_1.817_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0791_qNH_1.817_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4ef34e40d53e1480d980891c9cfaf4f0fbba8765
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0791_qNH_1.817_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.407143
+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  -2.0666424859 -0.6355168648  1.3461899523
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0792_qNH_1.817_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0792_qNH_1.817_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..77f09a94f8e5efb2885a811a85a8f0378948681c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0792_qNH_1.817_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.452857
+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  -2.1129585011 -0.6367692643  1.3426496254
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0793_qNH_1.817_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0793_qNH_1.817_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4641d793e0d042fec109e135aee8ecbd6ad4f50c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0793_qNH_1.817_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.498571
+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  -2.1593611489 -0.6375860958  1.3379885173
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0794_qNH_1.817_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0794_qNH_1.817_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8a4d3b1c5908a6ada53264aac1749e3c416109f6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0794_qNH_1.817_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.544286
+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  -2.2058343955 -0.6379618758  1.3321950051
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0795_qNH_1.817_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0795_qNH_1.817_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..069dc0a06b77148a1c89ccb4839b07f0cce67f83
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0795_qNH_1.817_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.590000
+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  -2.2523612535 -0.6378908523  1.3252568102
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0796_qNH_1.817_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0796_qNH_1.817_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bb3b4ef3abd87cfe7fa6fd4138ab7cea3cc51a11
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0796_qNH_1.817_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.635714
+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  -2.2989237225 -0.6373668266  1.3171609389
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0797_qNH_1.817_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0797_qNH_1.817_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..614a367c1c84eaabe10acaadd4fceb9ee3881195
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0797_qNH_1.817_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.681429
+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  -2.3455029674 -0.6363833910  1.3078938013
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0798_qNH_1.817_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0798_qNH_1.817_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cbc3e77f39d288d2034674042682be10d9a89ab8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0798_qNH_1.817_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.727143
+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  -2.3920791993 -0.6349337507  1.2974409731
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0799_qNH_1.817_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0799_qNH_1.817_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5d2ddbe3c7ba5f5698b65e34cd42cf0bdaac6484
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0799_qNH_1.817_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.772857
+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  -2.4386313183 -0.6330108127  1.2857873146
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0800_qNH_1.817_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0800_qNH_1.817_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fd3dbe97032bbb04fc04e0cbfc3ec3012bcd0505
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0800_qNH_1.817_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.818571
+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  -2.4851377475 -0.6306071265  1.2729172095
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0801_qNH_1.817_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0801_qNH_1.817_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..592a4f68502fedb6e59886de049868712c3d99c0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0801_qNH_1.817_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.864286
+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  -2.5315757178 -0.6277149732  1.2588141472
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0802_qNH_1.817_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0802_qNH_1.817_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ab494d738024b36af4e2adb6ecc2d0a41eb55697
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0802_qNH_1.817_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.910000
+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  -2.5779213875 -0.6243261870  1.2434609618
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0803_qNH_1.817_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0803_qNH_1.817_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c0325fec0abe95531f966a7e0b693bddaa1bf459
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0803_qNH_1.817_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=1.955714
+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  -2.6241498418 -0.6204322742  1.2268396524
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0804_qNH_1.817_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0804_qNH_1.817_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..55f8d19cd8ed11f66cb2e951cfbfe32fb8e901d0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0804_qNH_1.817_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=2.001429
+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  -2.6702350931 -0.6160244133  1.2089314437
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0805_qNH_1.817_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0805_qNH_1.817_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1fcdd1412d53bd432866aea7cb23a02d62df691a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0805_qNH_1.817_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=2.047143
+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  -2.7161499616 -0.6110932465  1.1897165470
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0806_qNH_1.817_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0806_qNH_1.817_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2fdb13d613118411f38916fb014f579c90b9d0a4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0806_qNH_1.817_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=2.092857
+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  -2.7618659564 -0.6056290879  1.1691744582
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0807_qNH_1.817_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0807_qNH_1.817_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6888f1ba5d7c130606888d20aca3a40b45a884e1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0807_qNH_1.817_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=2.138571
+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  -2.8073532751 -0.5996217750  1.1472836600
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0808_qNH_1.817_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0808_qNH_1.817_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a3f75a3181041ee3c7f1fca4ff771ba6a85e6404
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0808_qNH_1.817_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=2.184286
+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  -2.8525805656 -0.5930606386  1.1240215027
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0809_qNH_1.817_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0809_qNH_1.817_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e6d8820970b991beb70fd0ae37db97d25041319a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0809_qNH_1.817_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=2.230000
+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  -2.8975150455 -0.5859344431  1.0993642637
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0810_qNH_1.817_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0810_qNH_1.817_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1363193e29e82b356e6bfa59205bcc99519484ea
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0810_qNH_1.817_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=2.275714
+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  -2.9421220247 -0.5782314166  1.0732868494
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0811_qNH_1.817_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0811_qNH_1.817_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f562b848e18d0d9a8ca906f5358abfb340e8b7ec
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0811_qNH_1.817_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=2.321429
+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  -2.9863653830 -0.5699391317  1.0457630933
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0812_qNH_1.817_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0812_qNH_1.817_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d6ff74ff5806e299cfd3bdde268d3aa0e3b546a5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0812_qNH_1.817_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=2.367143
+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  -3.0302064965 -0.5610445347  1.0167652793
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0813_qNH_1.817_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0813_qNH_1.817_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ebdf2ae5c893fa8738d709a052828439e6734fde
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0813_qNH_1.817_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=2.412857
+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  -3.0736048340 -0.5515337380  0.9862639031
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0814_qNH_1.817_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0814_qNH_1.817_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8b67e7977a6f4a621d6ac536b5718ec86d2eb093
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0814_qNH_1.817_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=2.458571
+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  -3.1165175993 -0.5413921085  0.9542281491
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0815_qNH_1.817_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0815_qNH_1.817_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cb357cf8b98f81d3df285c697db5b3cd36ab2d61
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0815_qNH_1.817_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=2.504286
+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  -3.1588988970 -0.5306040596  0.9206247579
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0816_qNH_1.817_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0816_qNH_1.817_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0302afc55fd66614c3a51d99469afba5e5c15681
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0816_qNH_1.817_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.817143 q_oh=2.550000
+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  -3.2007005665 -0.5191530809  0.8854189204
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0817_qNH_1.854_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0817_qNH_1.854_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e2053e44e6af43d4e97e8ffba29975456a65f9ea
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0817_qNH_1.854_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 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  -1.6048455339 -0.6130515233  1.3561013412
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0818_qNH_1.854_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0818_qNH_1.854_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2e3d1a8963278b28199563be0b7f269294ce0a7c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0818_qNH_1.854_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=0.995714
+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  -1.6496655012 -0.6184448169  1.3633139831
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0819_qNH_1.854_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0819_qNH_1.854_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..14c2e3a262552da24e9f93325d859150aa02b1e7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0819_qNH_1.854_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.041429
+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  -1.6946899990 -0.6234427608  1.3694910486
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0820_qNH_1.854_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0820_qNH_1.854_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2b7db3c4d22e09fd1f33c16a83b63f5e212a2712
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0820_qNH_1.854_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.087143
+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  -1.7399170008 -0.6280446695  1.3746309880
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0821_qNH_1.854_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0821_qNH_1.854_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4500d264b5ae84849d04ad8e603072180f40f4d5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0821_qNH_1.854_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.132857
+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  -1.7853417976 -0.6322488891  1.3787304933
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0822_qNH_1.854_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0822_qNH_1.854_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ec8e5a17704a280c1efdbd29f18d3bb2333dfb50
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0822_qNH_1.854_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.178571
+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  -1.8309574159 -0.6360531247  1.3817844981
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0823_qNH_1.854_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0823_qNH_1.854_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..05d5545348eae241b6c34a79670b718c6745ac4c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0823_qNH_1.854_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.224286
+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  -1.8767552129 -0.6394543662  1.3837867439
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0824_qNH_1.854_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0824_qNH_1.854_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8b6eeb4dbb076f217f1561a319cb46430a348027
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0824_qNH_1.854_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.270000
+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  -1.9227248770 -0.6424491269  1.3847298397
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0825_qNH_1.854_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0825_qNH_1.854_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e523b697dbb805e5dbc50ca165d59fad375bf6ce
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0825_qNH_1.854_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.315714
+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  -1.9688547854 -0.6450334430  1.3846053217
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0826_qNH_1.854_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0826_qNH_1.854_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f9c8011f238112ac2f7de47de5d5ae4a168ccd44
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0826_qNH_1.854_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.361429
+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  -2.0151322422 -0.6472029634  1.3834040107
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0827_qNH_1.854_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0827_qNH_1.854_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4f8d2d106ea7fd194df1df86f04dc50929621154
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0827_qNH_1.854_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.407143
+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  -2.0615432403 -0.6489528899  1.3811157740
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0828_qNH_1.854_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0828_qNH_1.854_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..93958caec91e6ece915d06d8e066f26d86d3bd66
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0828_qNH_1.854_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.452857
+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  -2.1080730574 -0.6502782454  1.3777300615
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0829_qNH_1.854_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0829_qNH_1.854_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cb54f3eba8b8c0b12ffeee2efe325fd4756a1b26
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0829_qNH_1.854_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.498571
+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  -2.1547057195 -0.6511735465  1.3732351908
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0830_qNH_1.854_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0830_qNH_1.854_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c71b922b6a691f43bd1949e1f4d623c9b1d6d493
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0830_qNH_1.854_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.544286
+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  -2.2014246564 -0.6516331902  1.3676193004
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0831_qNH_1.854_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0831_qNH_1.854_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..156e1f9dc793ae5cd5007fa0dff46c9a2acc76c9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0831_qNH_1.854_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.590000
+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  -2.2482123444 -0.6516510969  1.3608695754
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0832_qNH_1.854_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0832_qNH_1.854_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9d5a22d4347ca55777a07e6ca996bd13162b36c1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0832_qNH_1.854_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.635714
+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  -2.2950503061 -0.6512210677  1.3529728433
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0833_qNH_1.854_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0833_qNH_1.854_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..08d866bc1c9165cd58c2ebd2f144dea3ebbc3bfd
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0833_qNH_1.854_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.681429
+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  -2.3419195871 -0.6503365758  1.3439152756
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0834_qNH_1.854_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0834_qNH_1.854_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8f09aab97ba8f9fbc7ab5577c8173ca7e6fc4555
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0834_qNH_1.854_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.727143
+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  -2.3887998027 -0.6489907072  1.3336822693
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0835_qNH_1.854_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0835_qNH_1.854_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e16f2c8841b1c11f7eb308bc915c68dce21c1b08
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0835_qNH_1.854_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.772857
+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  -2.4356704490 -0.6471763987  1.3222588039
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0836_qNH_1.854_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0836_qNH_1.854_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e28b89fed511c7b6d68873beccbfa44e18158fac
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0836_qNH_1.854_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.818571
+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  -2.4825094720 -0.6448862295  1.3096291439
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0837_qNH_1.854_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0837_qNH_1.854_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0904c96cb5d013644a8e32ce6931039d223044f9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0837_qNH_1.854_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.864286
+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  -2.5292943414 -0.6421123914  1.2957768385
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0838_qNH_1.854_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0838_qNH_1.854_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1cc402c93a0665d261372893572594db028b9ed2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0838_qNH_1.854_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.910000
+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  -2.5760013345 -0.6388468974  1.2806848405
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0839_qNH_1.854_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0839_qNH_1.854_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d636c9b41aeb84cdc73044718b21b3537d8f0d65
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0839_qNH_1.854_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=1.955714
+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  -2.6226057749 -0.6350812538  1.2643352687
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0840_qNH_1.854_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0840_qNH_1.854_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9a99b96bcf47b98ba05d5e75a983bc0a330c3052
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0840_qNH_1.854_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=2.001429
+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  -2.6690821518 -0.6308067881  1.2467097053
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0841_qNH_1.854_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0841_qNH_1.854_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..26c426228d4a0695ba92fee3222714b3b9f4583b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0841_qNH_1.854_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=2.047143
+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  -2.7154036432 -0.6260143809  1.2277887787
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0842_qNH_1.854_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0842_qNH_1.854_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c5231058d64eaffdba9aac911d0eca16c53ea88a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0842_qNH_1.854_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=2.092857
+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  -2.7615421157 -0.6206943762  1.2075521040
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0843_qNH_1.854_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0843_qNH_1.854_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e526c09a28c2d843dd6f0ac4d5c8ba0f83e636c8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0843_qNH_1.854_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=2.138571
+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  -2.8074684822 -0.6148368796  1.1859787006
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0844_qNH_1.854_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0844_qNH_1.854_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..870e11134ab68aee47a5092a10334266be1e9d86
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0844_qNH_1.854_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=2.184286
+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  -2.8531521059 -0.6084314304  1.1630463955
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0845_qNH_1.854_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0845_qNH_1.854_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..afe4141b5b9f9c4a6cb3716de2578686fc2f8cf6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0845_qNH_1.854_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=2.230000
+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  -2.8985609196 -0.6014670914  1.1387320024
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0846_qNH_1.854_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0846_qNH_1.854_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..243594ee8c436bd4d430cefa6248b114be52a88d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0846_qNH_1.854_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=2.275714
+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  -2.9436611869 -0.5939323586  1.1130112026
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0847_qNH_1.854_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0847_qNH_1.854_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bae2699370890bd61bd59c2f3f121d02f0a7eb59
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0847_qNH_1.854_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=2.321429
+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  -2.9884176219 -0.5858151623  1.0858583066
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0848_qNH_1.854_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0848_qNH_1.854_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..66324ebefbbdc5d636553ecc68111d14b339bffc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0848_qNH_1.854_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=2.367143
+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  -3.0327929122 -0.5771028066  1.0572466115
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0849_qNH_1.854_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0849_qNH_1.854_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4241b2650c99641c78c6d8d736b2f0a6718d199e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0849_qNH_1.854_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=2.412857
+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  -3.0767478379 -0.5677819102  1.0271475667
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0850_qNH_1.854_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0850_qNH_1.854_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..552d92f43b51731dc40390d7577185120e27f804
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0850_qNH_1.854_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=2.458571
+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  -3.1202407949 -0.5578382576  0.9955311910
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0851_qNH_1.854_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0851_qNH_1.854_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f93982d4690d047218e91f98327a02fe7a8fd0a0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0851_qNH_1.854_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=2.504286
+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  -3.1632279142 -0.5472568580  0.9623656555
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0852_qNH_1.854_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0852_qNH_1.854_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..710aff9de5ae8d6d8626784119a985c9015978a8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0852_qNH_1.854_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.854286 q_oh=2.550000
+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  -3.2056623466 -0.5360217971  0.9276173432
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0853_qNH_1.891_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0853_qNH_1.891_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..87df3ed018f204b8ca515f7030b6a8cccd690585
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0853_qNH_1.891_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 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  -1.5973975446 -0.6259932371  1.3901106711
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0854_qNH_1.891_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0854_qNH_1.891_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..66565cff81ae5b478fd4a88b806ec6ff004a4d31
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0854_qNH_1.891_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=0.995714
+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  -1.6422337840 -0.6313921038  1.3973350550
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0855_qNH_1.891_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0855_qNH_1.891_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6287a1d5f653fdcd417f13508d59004ee70709a4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0855_qNH_1.891_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.041429
+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  -1.6873082305 -0.6364070797  1.4035482111
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0856_qNH_1.891_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0856_qNH_1.891_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c745d2308f6f755b86a04ec2b15f4d950eb0a06b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0856_qNH_1.891_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.087143
+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  -1.7326146256 -0.6410360639  1.4087455498
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0857_qNH_1.891_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0857_qNH_1.891_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5c4fbf10f56f4f5c05df09b826c052d3ffc12fb4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0857_qNH_1.891_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.132857
+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  -1.7781450419 -0.6452763442  1.4129214087
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0858_qNH_1.891_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0858_qNH_1.891_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e3361f7dc2400dd054920d4c18362c0e2a349170
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0858_qNH_1.891_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.178571
+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  -1.8238901215 -0.6491247468  1.4160689928
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0859_qNH_1.891_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0859_qNH_1.891_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6ad72c140d8e3657d30d7d1b787ff689907c93e1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0859_qNH_1.891_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.224286
+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  -1.8698385990 -0.6525774272  1.4181801958
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0860_qNH_1.891_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0860_qNH_1.891_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..48bb468b60ec17250048440678712a1a8caba404
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0860_qNH_1.891_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.270000
+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  -1.9159787921 -0.6556303322  1.4192464945
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0861_qNH_1.891_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0861_qNH_1.891_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1f336dd6fcc3c35bf8dac774bdeb71260758816d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0861_qNH_1.891_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.315714
+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  -1.9622974683 -0.6582790512  1.4192584115
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0862_qNH_1.891_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0862_qNH_1.891_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2a302870e7d755e4a8acf42bc91a3708d17df270
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0862_qNH_1.891_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.361429
+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  -2.0087805611 -0.6605187262  1.4182057545
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0863_qNH_1.891_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0863_qNH_1.891_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..108b099d83dd2ed29f9570485aee1cbe120704f1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0863_qNH_1.891_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.407143
+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  -2.0554133482 -0.6623443506  1.4160778543
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0864_qNH_1.891_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0864_qNH_1.891_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e5cf4466b3320beba0213194272432083de11f62
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0864_qNH_1.891_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.452857
+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  -2.1021799745 -0.6637504704  1.4128632667
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0865_qNH_1.891_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0865_qNH_1.891_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d61336c92122a2aaa0b12eadeb2f2679af51fdbb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0865_qNH_1.891_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.498571
+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  -2.1490641086 -0.6647316022  1.4085501901
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0866_qNH_1.891_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0866_qNH_1.891_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3a28bff564eafe9b2e78295636448047401794af
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0866_qNH_1.891_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.544286
+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  -2.1960486438 -0.6652818449  1.4031262863
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0867_qNH_1.891_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0867_qNH_1.891_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9974677641bbe0ba426ea92f067dfea1d1f89eb9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0867_qNH_1.891_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.590000
+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  -2.2431155200 -0.6653950297  1.3965784423
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0868_qNH_1.891_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0868_qNH_1.891_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e7cb503c0b9b47fcfa0525a7b7456412c5c60911
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0868_qNH_1.891_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.635714
+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  -2.2902461404 -0.6650648382  1.3888932470
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0869_qNH_1.891_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0869_qNH_1.891_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..14118bb58ebc7996755c9a28a752d03c8dad5e8e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0869_qNH_1.891_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.681429
+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  -2.3374211933 -0.6642846545  1.3800566933
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0870_qNH_1.891_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0870_qNH_1.891_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..47102824a86eb7a87767eeba80d3b51716d5b596
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0870_qNH_1.891_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.727143
+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  -2.3846204130 -0.6630476240  1.3700542378
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0871_qNH_1.891_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0871_qNH_1.891_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bfb620f41db336f233a57565e4dfe5e8ced0577b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0871_qNH_1.891_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.772857
+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  -2.4318229379 -0.6613465941  1.3588707407
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0872_qNH_1.891_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0872_qNH_1.891_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a921db6cfebd3311195db8067fe46507a0eac461
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0872_qNH_1.891_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.818571
+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  -2.4790071910 -0.6591741738  1.3464905262
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0873_qNH_1.891_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0873_qNH_1.891_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6fb289ad87b8365fb6e0f542d4dc345567f692f9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0873_qNH_1.891_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.864286
+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  -2.5261504035 -0.6565226147  1.3328973221
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0874_qNH_1.891_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0874_qNH_1.891_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a7fc89ba5835921bab3289f28e19079485a247a3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0874_qNH_1.891_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.910000
+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  -2.5732293296 -0.6533840190  1.3180742007
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0875_qNH_1.891_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0875_qNH_1.891_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5e6b6ef35e6eb4705787e672e22a680d7c860b59
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0875_qNH_1.891_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=1.955714
+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  -2.6202196505 -0.6497500420  1.3020035191
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0876_qNH_1.891_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0876_qNH_1.891_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8433a666df6e3d448b39e25445660441709c64a8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0876_qNH_1.891_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=2.001429
+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  -2.6670958554 -0.6456119816  1.2846669786
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0877_qNH_1.891_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0877_qNH_1.891_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..660828483fdcc49878b16c80edeab5076cd2f885
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0877_qNH_1.891_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=2.047143
+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  -2.7138317183 -0.6409609566  1.2660455653
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0878_qNH_1.891_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0878_qNH_1.891_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c8545605e0c6b76385470b37221743df0ab7abb1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0878_qNH_1.891_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=2.092857
+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  -2.7603997018 -0.6357874899  1.2461193712
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0879_qNH_1.891_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0879_qNH_1.891_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9fced2f4f04fdd40f0940d0e4a2bd8dcb073f95d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0879_qNH_1.891_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=2.138571
+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  -2.8067713150 -0.6300818659  1.2248677137
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0880_qNH_1.891_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0880_qNH_1.891_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e431a55af1e178c9904f5542f992bc0554ecc25e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0880_qNH_1.891_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=2.184286
+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  -2.8529162787 -0.6238338326  1.2022688965
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0881_qNH_1.891_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0881_qNH_1.891_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..31273b542f7280320c310ea27d5175b80dd82cb7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0881_qNH_1.891_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=2.230000
+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  -2.8988035984 -0.6170327507  1.1783004488
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0882_qNH_1.891_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0882_qNH_1.891_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ae75497df30ae83d43bc62c0ccc594772442226d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0882_qNH_1.891_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=2.275714
+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  -2.9444003724 -0.6096674143  1.1529384690
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0883_qNH_1.891_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0883_qNH_1.891_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ba32f6b9001681198767d8a70f07ce4cfb89ba75
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0883_qNH_1.891_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=2.321429
+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  -2.9896721492 -0.6017260517  1.1261581020
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0884_qNH_1.891_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0884_qNH_1.891_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d87c54cbdebb073727e1c5c327fb273f7063196b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0884_qNH_1.891_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=2.367143
+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  -3.0345826892 -0.5931963246  1.0979333007
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0885_qNH_1.891_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0885_qNH_1.891_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..595e5e2e6c86c75ead1465b453bd334504d6ed4b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0885_qNH_1.891_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=2.412857
+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  -3.0790940838 -0.5840652691  1.0682364680
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0886_qNH_1.891_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0886_qNH_1.891_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cdf539f247688dc354db7e7ab62b51b94a55aeb4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0886_qNH_1.891_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=2.458571
+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  -3.1231660403 -0.5743191462  1.0370386361
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0887_qNH_1.891_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0887_qNH_1.891_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5d221702aa2052ca15234f77399ebdca03a27dff
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0887_qNH_1.891_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=2.504286
+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  -3.1667561202 -0.5639434721  1.0043090489
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0888_qNH_1.891_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0888_qNH_1.891_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d695817e619d2e79ae180ab877c4daffc96b7998
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0888_qNH_1.891_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.891429 q_oh=2.550000
+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  -3.2098193816 -0.5529229581  0.9700151625
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0889_qNH_1.929_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0889_qNH_1.929_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0d1c72128071c0932afc27d6226434c2e63b0fab
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0889_qNH_1.929_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 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  -1.5885281407 -0.6387570808  1.4238737930
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0890_qNH_1.929_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0890_qNH_1.929_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0e6dd14cbfb87db1b97130c4ad7c1ac5aea25f14
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0890_qNH_1.929_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=0.995714
+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  -1.6334372170 -0.6441807579  1.4311508377
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0891_qNH_1.929_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0891_qNH_1.929_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ab329816dad276c15f089d2987bd2cee42bf87ce
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0891_qNH_1.929_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.041429
+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  -1.6786119185 -0.6492299767  1.4374364730
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0892_qNH_1.929_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0892_qNH_1.929_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d1f1582336779fcd134b4801973f5621c2b138c5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0892_qNH_1.929_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.087143
+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  -1.7240433045 -0.6539015930  1.4427241128
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0893_qNH_1.929_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0893_qNH_1.929_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3a4b4accabdfc010887c27711c3ad14cc28baf17
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0893_qNH_1.929_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.132857
+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  -1.7697207059 -0.6581920307  1.4470062467
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0894_qNH_1.929_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0894_qNH_1.929_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3b24aefab5e7fbde306253008f6cf11ab8e00e52
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0894_qNH_1.929_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.178571
+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  -1.8156325593 -0.6620973260  1.4502743514
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0895_qNH_1.929_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0895_qNH_1.929_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..df3d24931f2682593d42f9572ebcb3d7b76e87ba
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0895_qNH_1.929_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.224286
+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  -1.8617662880 -0.6656131873  1.4525194265
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0896_qNH_1.929_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0896_qNH_1.929_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9b6a340902f913fb7b2e3c8d43a3b2438ac1aa2a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0896_qNH_1.929_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.270000
+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  -1.9081084216 -0.6687350251  1.4537317565
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0897_qNH_1.929_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0897_qNH_1.929_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3769903c86207ff9c2d6f717ca59bf21e165d9ce
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0897_qNH_1.929_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.315714
+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  -1.9546447144 -0.6714579816  1.4539009702
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0898_qNH_1.929_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0898_qNH_1.929_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..82761eabfb4b83f9147bad55ffbe36227c790c1c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0898_qNH_1.929_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.361429
+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  -2.0013602654 -0.6737769606  1.4530163387
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0899_qNH_1.929_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0899_qNH_1.929_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1704dacfe6f257ac0405604f9c66f25ed402490f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0899_qNH_1.929_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.407143
+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  -2.0482394580 -0.6756866573  1.4510665967
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0900_qNH_1.929_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0900_qNH_1.929_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..554acf4ca87ae18ec329f651c4a33e8cd942335e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0900_qNH_1.929_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.452857
+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  -2.0952660202 -0.6771814689  1.4480398830
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0901_qNH_1.929_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0901_qNH_1.929_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8b314f0327ed382881db0cc643e90b672e419acc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0901_qNH_1.929_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.498571
+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  -2.1424229647 -0.6782556733  1.4439240382
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0902_qNH_1.929_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0902_qNH_1.929_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f19af35221940bdc45f418405b5a69a6b2b092c4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0902_qNH_1.929_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.544286
+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  -2.1896927678 -0.6789032206  1.4387062473
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0903_qNH_1.929_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0903_qNH_1.929_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fea612dabde40679b1a14d780bcd4399aa541cf4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0903_qNH_1.929_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.590000
+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  -2.2370573095 -0.6791179717  1.4323735164
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0904_qNH_1.929_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0904_qNH_1.929_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ae7a5f638931de490357f802348fb55a6f1f1d06
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0904_qNH_1.929_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.635714
+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  -2.2844976357 -0.6788934592  1.4249122558
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0905_qNH_1.929_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0905_qNH_1.929_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3993444103c06b2b3364491c426635fa91407da3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0905_qNH_1.929_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.681429
+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  -2.3319944345 -0.6782230673  1.4163082794
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0906_qNH_1.929_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0906_qNH_1.929_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..990480b835d718a8924809963dc2ed8f33d734b5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0906_qNH_1.929_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.727143
+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  -2.3795273209 -0.6770998816  1.4065470439
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0907_qNH_1.929_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0907_qNH_1.929_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e95ddb1e33fad3c5bf01236d0830f5a17d4442b8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0907_qNH_1.929_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.772857
+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  -2.4270756720 -0.6755167795  1.3956134095
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0908_qNH_1.929_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0908_qNH_1.929_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f182ce9da85e3eba7abce637416768a6ea0a56ab
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0908_qNH_1.929_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.818571
+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  -2.4746176722 -0.6734664594  1.3834918791
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0909_qNH_1.929_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0909_qNH_1.929_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8f96393e13d1fa15381304b96c8956b137a82b67
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0909_qNH_1.929_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.864286
+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  -2.5221311488 -0.6709412323  1.3701662403
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0910_qNH_1.929_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0910_qNH_1.929_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..34b81139f7bed5370cafaae8bc812d1aa39d4152
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0910_qNH_1.929_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.910000
+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  -2.5695928559 -0.6679332005  1.3556198037
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0911_qNH_1.929_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0911_qNH_1.929_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f4e3bcdaa2b46e0b253228a3ac21bdcc899135fe
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0911_qNH_1.929_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=1.955714
+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  -2.6169787132 -0.6644341983  1.3398351051
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0912_qNH_1.929_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0912_qNH_1.929_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d3a3941ab26bd1aec8016970b1d87aed4c51759a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0912_qNH_1.929_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=2.001429
+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  -2.6642638059 -0.6604356724  1.3227941440
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0913_qNH_1.929_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0913_qNH_1.929_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ad6ed74b42678a2feb50ba7cf5d2ee1c104d5096
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0913_qNH_1.929_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=2.047143
+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  -2.7114221466 -0.6559287714  1.3044780853
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0914_qNH_1.929_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0914_qNH_1.929_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..191cf6f6e2bbbf2e9bfd5eafadf85315fcfac9d7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0914_qNH_1.929_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=2.092857
+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  -2.7584269129 -0.6509043163  1.2848675575
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0915_qNH_1.929_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0915_qNH_1.929_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d67e26829af1bcf75c78b67e76b23b7768f277ab
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0915_qNH_1.929_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=2.138571
+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  -2.8052499717 -0.6453527405  1.2639422950
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0916_qNH_1.929_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0916_qNH_1.929_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..04861e64628a4b4da37aa6df4ad2b61b6e867e53
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0916_qNH_1.929_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=2.184286
+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  -2.8518619974 -0.6392640305  1.2416810785
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0917_qNH_1.929_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0917_qNH_1.929_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..475ab373954b4f508878c4c7f8f50dbab0effee7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0917_qNH_1.929_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=2.230000
+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  -2.8982323531 -0.6326277554  1.2180616756
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0918_qNH_1.929_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0918_qNH_1.929_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..22b5f9c78e2d2f51eb7da58424af0809c25cc775
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0918_qNH_1.929_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=2.275714
+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  -2.9443289717 -0.6254329777  1.1930610787
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0919_qNH_1.929_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0919_qNH_1.929_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..57b455bb4323c7d2a9e9b7354307ab8226d6a25e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0919_qNH_1.929_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=2.321429
+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  -2.9901187129 -0.6176683131  1.1666552078
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0920_qNH_1.929_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0920_qNH_1.929_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ce9e2d217199c5dc1fe257cdf3f4fcac07694a3f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0920_qNH_1.929_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=2.367143
+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  -3.0355661715 -0.6093217809  1.1388184327
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0921_qNH_1.929_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0921_qNH_1.929_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e8d406207a57c8df66c38984247cb3b4fbc7361a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0921_qNH_1.929_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=2.412857
+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  -3.0806343927 -0.6003807151  1.1095241697
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0922_qNH_1.929_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0922_qNH_1.929_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6a9d71794d75c8fae535d3cd82bf9f1433d46bd8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0922_qNH_1.929_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=2.458571
+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  -3.1252846335 -0.5908319134  1.0787442856
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0923_qNH_1.929_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0923_qNH_1.929_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..af49f0554f000f3da67e446bf28aca24b845cf2c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0923_qNH_1.929_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=2.504286
+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  -3.1694758858 -0.5806613687  1.0464492163
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0924_qNH_1.929_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0924_qNH_1.929_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..861f1026dc102d5b69e4bf00f25e09fae06362b2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0924_qNH_1.929_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.928571 q_oh=2.550000
+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  -3.2131646384 -0.5698542393  1.0126074907
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0925_qNH_1.966_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0925_qNH_1.966_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b36fa3853181b738d4ecec083e1d54d304368c5a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0925_qNH_1.966_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 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  -1.5782320173 -0.6513411916  1.4573869223
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0926_qNH_1.966_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0926_qNH_1.966_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..143f5c3e814844325a15ff15f12a8fbe77a01f09
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0926_qNH_1.966_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=0.995714
+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  -1.6232678727 -0.6568081417  1.4647555792
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0927_qNH_1.966_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0927_qNH_1.966_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2d38142065710baa14c0d6e06ab7bb60f59ba327
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0927_qNH_1.966_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.041429
+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  -1.6685918242 -0.6619082479  1.4711490394
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0928_qNH_1.966_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0928_qNH_1.966_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..04c7ee819c7c0514fcff0485419a269827529758
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0928_qNH_1.966_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.087143
+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  -1.7141921895 -0.6666375318  1.4765589283
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0929_qNH_1.966_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0929_qNH_1.966_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..831f1d073996f8b4b91af692deea0c35e97e2666
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0929_qNH_1.966_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.132857
+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  -1.7600568090 -0.6709918359  1.4809763051
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0930_qNH_1.966_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0930_qNH_1.966_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d674a4c95aa30c7dc9c053016579a98d1202711e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0930_qNH_1.966_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.178571
+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  -1.8061722718 -0.6749666003  1.4843916333
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0931_qNH_1.966_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0931_qNH_1.966_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..eed0bd44e4228c46868cd9938b5e12e3ed317d6e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0931_qNH_1.966_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.224286
+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  -1.8525248093 -0.6785571462  1.4867948991
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0932_qNH_1.966_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0932_qNH_1.966_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f3a486197fe13351fa327e13b92ca609712a5d7b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0932_qNH_1.966_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.270000
+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  -1.8990999374 -0.6817584668  1.4881756123
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0933_qNH_1.966_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0933_qNH_1.966_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..759d2e80a0f8c905e195421a2be2d71dacd05a0e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0933_qNH_1.966_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.315714
+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  -1.9458826358 -0.6845654957  1.4885229842
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0934_qNH_1.966_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0934_qNH_1.966_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..05ecf6b98858858b589d95cacbb929eb5447c0fd
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0934_qNH_1.966_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.361429
+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  -1.9928571689 -0.6869728386  1.4878255113
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0935_qNH_1.966_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0935_qNH_1.966_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8684dbd18c9379e6f6f46133880549bf5410d241
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0935_qNH_1.966_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.407143
+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  -2.0400074435 -0.6889750119  1.4860716898
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0936_qNH_1.966_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0936_qNH_1.966_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..22864e512a2f403846d06efd7875fe695510ed14
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0936_qNH_1.966_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.452857
+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  -2.0873168297 -0.6905663234  1.4832493604
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0937_qNH_1.966_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0937_qNH_1.966_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1456fd1cf217ba9b03da15c57b26b82e91bd0f49
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0937_qNH_1.966_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.498571
+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  -2.1347677444 -0.6917408126  1.4793460062
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0938_qNH_1.966_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0938_qNH_1.966_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cb5b8d12300c2c17ff46a2c7e090f00cbe8b021b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0938_qNH_1.966_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.544286
+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  -2.1823427232 -0.6924924893  1.4743489312
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0939_qNH_1.966_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0939_qNH_1.966_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c2a82e5d50b0ae58921f913381307fc312f9ffb6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0939_qNH_1.966_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.590000
+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  -2.2300232888 -0.6928150651  1.4682446054
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0940_qNH_1.966_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0940_qNH_1.966_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e70b89ff12f27f4afa3a22d05d55c85a78ccbca9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0940_qNH_1.966_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.635714
+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  -2.2777906061 -0.6927021028  1.4610196772
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0941_qNH_1.966_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0941_qNH_1.966_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b762236c7931e7a57d914877101e6de7a6c4b8e5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0941_qNH_1.966_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.681429
+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  -2.3256251247 -0.6921469266  1.4526597818
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0942_qNH_1.966_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0942_qNH_1.966_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7b773e7e6fddcdd79cd17ee9bd9838e253ff79f1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0942_qNH_1.966_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.727143
+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  -2.3735065792 -0.6911426820  1.4431504951
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0943_qNH_1.966_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0943_qNH_1.966_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..227e94e4f7f496f51fddab7c77c427c393d4ef3e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0943_qNH_1.966_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.772857
+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  -2.4214145846 -0.6896823059  1.4324769158
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0944_qNH_1.966_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0944_qNH_1.966_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..177049f0cc93cc4ea0be5b24af62333b94e6fa9e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0944_qNH_1.966_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.818571
+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  -2.4693274450 -0.6877584966  1.4206234275
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0945_qNH_1.966_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0945_qNH_1.966_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bb6af89ec9831674d8d8bf9402f6a93947eae5c5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0945_qNH_1.966_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.864286
+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  -2.5172229873 -0.6853636547  1.4075739966
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0946_qNH_1.966_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0946_qNH_1.966_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..54d1271f77acc5357d3ca08ffe27e92f8b2f1c55
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0946_qNH_1.966_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.910000
+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  -2.5650784427 -0.6824899420  1.3933121126
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0947_qNH_1.966_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0947_qNH_1.966_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cd40273778d09f426c045813d5e7adf992f44e75
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0947_qNH_1.966_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=1.955714
+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  -2.6128700884 -0.6791293716  1.3778207285
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0948_qNH_1.966_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0948_qNH_1.966_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..343d046816d790bc75e37529aeaf307aca2b7484
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0948_qNH_1.966_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=2.001429
+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  -2.6605732481 -0.6752734795  1.3610819629
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0949_qNH_1.966_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0949_qNH_1.966_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..26ea1f7bfd370bb207b1695092c3856a73bdbc17
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0949_qNH_1.966_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=2.047143
+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  -2.7081626495 -0.6709136530  1.3430774577
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0950_qNH_1.966_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0950_qNH_1.966_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9f59b2bf4c3005eeeae46e6096f85038ed378a3b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0950_qNH_1.966_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=2.092857
+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  -2.7556115897 -0.6660407725  1.3237880797
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0951_qNH_1.966_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0951_qNH_1.966_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b6a1d2b365a96195f81c33b748cb3044ba17efb9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0951_qNH_1.966_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=2.138571
+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  -2.8028927698 -0.6606454801  1.3031939210
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0952_qNH_1.966_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0952_qNH_1.966_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4c0d31bf4d8c5764cb3aeefb9e6e15d47ad81689
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0952_qNH_1.966_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=2.184286
+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  -2.8499773411 -0.6547180603  1.2812742987
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0953_qNH_1.966_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0953_qNH_1.966_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..338f88dbb021fe87a48ca67c3d94078d1ef421be
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0953_qNH_1.966_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=2.230000
+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  -2.8968357397 -0.6482482311  1.2580076361
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0954_qNH_1.966_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0954_qNH_1.966_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2466377c67b0b1fd0963f7ee5b343714aedac9e6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0954_qNH_1.966_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=2.275714
+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  -2.9434364943 -0.6412254427  1.2333714621
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0955_qNH_1.966_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0955_qNH_1.966_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0737ae925d09b884839696f5d6556e87fed4df1f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0955_qNH_1.966_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=2.321429
+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  -2.9897471801 -0.6336385489  1.2073420540
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0956_qNH_1.966_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0956_qNH_1.966_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..161e3dd8eaeb1522e0f6e8dec10be2f9768412de
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0956_qNH_1.966_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=2.367143
+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  -3.0357334647 -0.6254758374  1.1798948549
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0957_qNH_1.966_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0957_qNH_1.966_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..11a9b37d231945d51ef1a4ffccc91391700d0a30
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0957_qNH_1.966_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=2.412857
+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  -3.0813595854 -0.6167251489  1.1510038770
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0958_qNH_1.966_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0958_qNH_1.966_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3d2648946466367f89f9969781b6d11e031ce87c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0958_qNH_1.966_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=2.458571
+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  -3.1265879912 -0.6073735789  1.1206419406
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0959_qNH_1.966_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0959_qNH_1.966_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7e90cbaaa6809e860ef8e3339d28d985a7679c91
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0959_qNH_1.966_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=2.504286
+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  -3.1713788663 -0.5974076271  1.0887803163
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0960_qNH_1.966_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0960_qNH_1.966_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9e015b49a6ac40d21e9aa2d4c4270b993d8ad7ae
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0960_qNH_1.966_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=1.965714 q_oh=2.550000
+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  -3.2156904874 -0.5868129883  1.0553887249
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0961_qNH_2.003_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0961_qNH_2.003_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..85a8ba80cd8a1b640ff948e2dcd5833c8a0fb463
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0961_qNH_2.003_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 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  -1.5664986245 -0.6637419784  1.4906423101
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0962_qNH_2.003_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0962_qNH_2.003_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6a90698b4953f31e14d3d152e0669cb0a70a319c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0962_qNH_2.003_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=0.995714
+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  -1.6117138302 -0.6692701424  1.4981406370
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0963_qNH_2.003_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0963_qNH_2.003_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..50e5d7bed25046d5eef7d371a790017b94654577
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0963_qNH_2.003_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.041429
+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  -1.6572345367 -0.6744373487  1.5046763139
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0964_qNH_2.003_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0964_qNH_2.003_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..aedd460359537763493f4e50f44e382dce03ce2c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0964_qNH_2.003_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.087143
+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  -1.7030473925 -0.6792391416  1.5102397443
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0965_qNH_2.003_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0965_qNH_2.003_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5af252c5cfc57c9f760ff52ac36f6489e1702661
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0965_qNH_2.003_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.132857
+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  -1.7491386885 -0.6836708124  1.5148210936
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0966_qNH_2.003_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0966_qNH_2.003_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8eb4eddcecc53ee4873451c43cfb671528364b45
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0966_qNH_2.003_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.178571
+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  -1.7954941196 -0.6877274439  1.5184098712
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0967_qNH_2.003_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0967_qNH_2.003_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..506bef01f3583d23bb711e5695633b4a00e96034
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0967_qNH_2.003_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.224286
+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  -1.8420990827 -0.6914040589  1.5209955273
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0968_qNH_2.003_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0968_qNH_2.003_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..341c64f8a9f83754fb791ebcc5bae08cebcf09d8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0968_qNH_2.003_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.270000
+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  -1.8889380806 -0.6946954421  1.5225669753
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0969_qNH_2.003_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0969_qNH_2.003_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4044bef766a7ca80b99ae94c27cd5b9773b8fc59
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0969_qNH_2.003_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.315714
+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  -1.9359957353 -0.6975962887  1.5231130691
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0970_qNH_2.003_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0970_qNH_2.003_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9d8607a76fc0974ed56797b6381b6b7819fb13fb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0970_qNH_2.003_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.361429
+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  -1.9832557746 -0.7001010256  1.5226220071
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0971_qNH_2.003_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0971_qNH_2.003_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0fb7d1018065df7eeb35499e8a2cd4766ca0ae65
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0971_qNH_2.003_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.407143
+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  -2.0307017478 -0.7022041096  1.5210819279
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0972_qNH_2.003_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0972_qNH_2.003_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..05f09ae4e1f75f10d9f3a4fecbceffb7ab2ded4a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0972_qNH_2.003_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.452857
+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  -2.0783167271 -0.7038996696  1.5184805529
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0973_qNH_2.003_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0973_qNH_2.003_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d4dbdc6cb186ce0e82d95d64014b7f6081aea2e4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0973_qNH_2.003_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.498571
+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  -2.1260831887 -0.7051818048  1.5148052460
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0974_qNH_2.003_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0974_qNH_2.003_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2986953f0019bb691e0802266327c5cf23740d3c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0974_qNH_2.003_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.544286
+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  -2.1739831321 -0.7060443759  1.5100430134
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0975_qNH_2.003_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0975_qNH_2.003_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..acb49651fe549b56605f51d7e7f57fd097b46c10
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0975_qNH_2.003_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.590000
+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  -2.2219984373 -0.7064811542  1.5041807420
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0976_qNH_2.003_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0976_qNH_2.003_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0216e026dbfb51d65ef38b341e43a9c4c3a8673a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0976_qNH_2.003_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.635714
+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  -2.2701100310 -0.7064856727  1.4972046035
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0977_qNH_2.003_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0977_qNH_2.003_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..04fbef3da3213d1f620f6532ee05440fd88d9c07
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0977_qNH_2.003_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.681429
+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  -2.3182984821 -0.7060512555  1.4891005910
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0978_qNH_2.003_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0978_qNH_2.003_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0241c774b02a7573423ec5e8d7380962fcdf2cd2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0978_qNH_2.003_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.727143
+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  -2.3665437633 -0.7051711376  1.4798542799
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0979_qNH_2.003_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0979_qNH_2.003_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..642d33176e94511b6abca7120968f5374555218f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0979_qNH_2.003_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.772857
+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  -2.4148254898 -0.7038382558  1.4694508289
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0980_qNH_2.003_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0980_qNH_2.003_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3908d387357dc4b287771d5067b8eec10fb04ba3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0980_qNH_2.003_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.818571
+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  -2.4631220849 -0.7020453681  1.4578747406
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0981_qNH_2.003_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0981_qNH_2.003_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..72f8dec8d08634a3da47c7b1d18d4111e3b0ced6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0981_qNH_2.003_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.864286
+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  -2.5114120908 -0.6997850836  1.4451103987
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0982_qNH_2.003_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0982_qNH_2.003_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7a9b45ff7e721f1fbe8c558f67c9bb40200861b9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0982_qNH_2.003_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.910000
+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  -2.5596725001 -0.6970495941  1.4311412927
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0983_qNH_2.003_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0983_qNH_2.003_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9e2a87706e147bba2c853c9d7bc7e1fafe280b3d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0983_qNH_2.003_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=1.955714
+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  -2.6078803054 -0.6938310020  1.4159507332
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0984_qNH_2.003_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0984_qNH_2.003_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5453bab516ec050cf798a304a9c324ad661f36ad
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0984_qNH_2.003_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=2.001429
+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  -2.6560111881 -0.6901210221  1.3995210773
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0985_qNH_2.003_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0985_qNH_2.003_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..20a04e430862b45abd1e4d4bfe53071d8d12eb48
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0985_qNH_2.003_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=2.047143
+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  -2.7040401142 -0.6859111609  1.3818343245
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0986_qNH_2.003_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0986_qNH_2.003_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..627af98ba859684ecd571d98a631abea63545feb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0986_qNH_2.003_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=2.092857
+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  -2.7519412152 -0.6811925372  1.3628717588
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0987_qNH_2.003_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0987_qNH_2.003_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a164f18c212087f38e950b8ab0b9c8e581638ba8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0987_qNH_2.003_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=2.138571
+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  -2.7996874307 -0.6759559422  1.3426138298
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0988_qNH_2.003_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0988_qNH_2.003_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..781598a301add0a4d27f073926da4568b327a59d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0988_qNH_2.003_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=2.184286
+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  -2.8472508657 -0.6701918688  1.3210403318
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0989_qNH_2.003_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0989_qNH_2.003_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7c4a98cd4eae0e6b81a0ec3e57aaa8af12373ad0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0989_qNH_2.003_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=2.230000
+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  -2.8946024331 -0.6638903334  1.2981302241
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0990_qNH_2.003_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0990_qNH_2.003_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..aee389383c6ced254fc6a8a7d5053172773afa61
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0990_qNH_2.003_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=2.275714
+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  -2.9417116154 -0.6570409945  1.2738614531
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0991_qNH_2.003_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0991_qNH_2.003_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..14cd21108979e04985d4fcbf56c3952507fe4b91
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0991_qNH_2.003_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=2.321429
+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  -2.9885467028 -0.6496330040  1.2482111306
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0992_qNH_2.003_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0992_qNH_2.003_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..efe8c5aad38e8db7eaaa76430ceb63c5d49135b3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0992_qNH_2.003_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=2.367143
+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  -3.0350744361 -0.6416550073  1.2211551764
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0993_qNH_2.003_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0993_qNH_2.003_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0348e9928e6fbfd59865ac64e40e7cced9202db6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0993_qNH_2.003_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=2.412857
+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  -3.0812600060 -0.6330952027  1.1926685564
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0994_qNH_2.003_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0994_qNH_2.003_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..846b6c7d10d63c8901bd38c49ce79142a85433a5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0994_qNH_2.003_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=2.458571
+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  -3.1270669345 -0.6239410434  1.1627248062
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0995_qNH_2.003_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0995_qNH_2.003_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b7e1af6a5ab089d92945eaf2aa0c3a864c760aea
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0995_qNH_2.003_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=2.504286
+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  -3.1724569554 -0.6141794759  1.1312962692
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0996_qNH_2.003_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0996_qNH_2.003_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1171b54e3d5efc356dfeba2bb623af3595dbe6c7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0996_qNH_2.003_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.002857 q_oh=2.550000
+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  -3.2173892993 -0.6037966720  1.0983535009
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0997_qNH_2.040_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0997_qNH_2.040_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..033db00c00b74ec534340e3f5e2fe3ede54e5356
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0997_qNH_2.040_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 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  -1.5533124054 -0.6759541662  1.5236288106
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0998_qNH_2.040_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0998_qNH_2.040_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a50999544559e673c4aafb91b4b63ea4cdc008b6
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0998_qNH_2.040_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=0.995714
+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  -1.5987588771 -0.6815612021  1.5312942689
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0999_qNH_2.040_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0999_qNH_2.040_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c0c26a16a74aa91ff2a13d341dedcb1b12047416
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_0999_qNH_2.040_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.041429
+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  -1.6445234262 -0.6868116164  1.5380062563
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1000_qNH_2.040_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1000_qNH_2.040_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..eefda66caa0f900e997d6dd760ce015065c66d42
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1000_qNH_2.040_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.087143
+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  -1.6905917475 -0.6917005811  1.5437543419
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1001_qNH_2.040_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1001_qNH_2.040_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..874e6d1b0a60cbd3af67dca882ba68b0d633d5bb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1001_qNH_2.040_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.132857
+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  -1.7369491783 -0.6962230298  1.5485280354
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1002_qNH_2.040_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1002_qNH_2.040_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d9b49010495d88771848b1f6b7f2ca87e2b393c9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1002_qNH_2.040_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.178571
+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  -1.7835809365 -0.7003739558  1.5523165482
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1003_qNH_2.040_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1003_qNH_2.040_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..24ee871a0a2c6a7df65f3b4a50daae2a9a871274
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1003_qNH_2.040_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.224286
+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  -1.8304715251 -0.7041480542  1.5551087344
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1004_qNH_2.040_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1004_qNH_2.040_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a334bcd89cb502dbaba7fb8e8df4f786e0c38bb7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1004_qNH_2.040_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.270000
+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  -1.8776054468 -0.7075400203  1.5568933286
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1005_qNH_2.040_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1005_qNH_2.040_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..87f96f15202de746c2108588efd8d1fffc0b7cc1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1005_qNH_2.040_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.315714
+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  -1.9249666679 -0.7105444299  1.5576588867
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1006_qNH_2.040_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1006_qNH_2.040_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fcfb0db6ca254f963e8a8ad65c4309b677ae6e29
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1006_qNH_2.040_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.361429
+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  -1.9725389163 -0.7131557101  1.5573934879
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1007_qNH_2.040_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1007_qNH_2.040_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9e5c47de940a57b5b755c6750ced14e0b24bc1ec
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1007_qNH_2.040_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.407143
+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  -2.0203055029 -0.7153681388  1.5560850919
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1008_qNH_2.040_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1008_qNH_2.040_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..10bf4bcf35c493d7b89e4f80899f267252b5c707
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1008_qNH_2.040_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.452857
+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  -2.0682491422 -0.7171759046  1.5537213607
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1009_qNH_2.040_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1009_qNH_2.040_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9fffbe54b6a1d54892ab92ea8575c0e682794ff0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1009_qNH_2.040_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.498571
+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  -2.1163526085 -0.7185730172  1.5502896579
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1010_qNH_2.040_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1010_qNH_2.040_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..da78b605f8e5c3c461529127f82b019c8eef500d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1010_qNH_2.040_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.544286
+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  -2.1645979011 -0.7195533969  1.5457770496
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1011_qNH_2.040_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1011_qNH_2.040_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fc0c27e16ef8b48f42a8a9671370079f3e91388b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1011_qNH_2.040_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.590000
+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  -2.2129666620 -0.7201107554  1.5401702437
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1012_qNH_2.040_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1012_qNH_2.040_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..258176e0afeffeabc522f62c11d804b8fa228758
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1012_qNH_2.040_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.635714
+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  -2.2614401751 -0.7202387448  1.5334557696
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1013_qNH_2.040_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1013_qNH_2.040_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6c9ed914f815ca799d59d1a9d3787946c2364c05
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1013_qNH_2.040_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.681429
+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  -2.3099990094 -0.7199307193  1.5256195011
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1014_qNH_2.040_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1014_qNH_2.040_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ed29bdc67079ea58c88f6c5d3a3fee8687817ae8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1014_qNH_2.040_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.727143
+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  -2.3586234953 -0.7191799733  1.5166472522
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1015_qNH_2.040_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1015_qNH_2.040_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..73a5802e2150b921f9392c2b47e43f674af33c2a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1015_qNH_2.040_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.772857
+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  -2.4072932481 -0.7179794734  1.5065242410
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1016_qNH_2.040_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1016_qNH_2.040_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5fa5c9788c8585bae1378e916e528526f3673310
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1016_qNH_2.040_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.818571
+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  -2.4559872870 -0.7163221863  1.4952353875
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1017_qNH_2.040_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1017_qNH_2.040_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..92d947000f388bc172c2ef09bff879276afbd66d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1017_qNH_2.040_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.864286
+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  -2.5046839157 -0.7142006614  1.4827650754
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1018_qNH_2.040_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1018_qNH_2.040_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..40a8a1fc2dca9660ba670426333f6e2a64edb6af
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1018_qNH_2.040_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.910000
+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  -2.5533609615 -0.7116072992  1.4690970920
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1019_qNH_2.040_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1019_qNH_2.040_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b6696d57232e4ef935ed21f6558a15030f4429cc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1019_qNH_2.040_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=1.955714
+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  -2.6019956553 -0.7085343510  1.4542150462
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1020_qNH_2.040_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1020_qNH_2.040_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..83231abdd9c09f9246e568349184d5dfdb89ef02
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1020_qNH_2.040_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=2.001429
+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  -2.6505640361 -0.7049736510  1.4381016525
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1021_qNH_2.040_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1021_qNH_2.040_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..75411c6c2dbf918f46e35c62dd641ab3fce3a67d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1021_qNH_2.040_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=2.047143
+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  -2.6990415467 -0.7009168247  1.4207391490
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1022_qNH_2.040_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1022_qNH_2.040_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..473a7d7a020b75b445171347891a97426889dd1e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1022_qNH_2.040_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=2.092857
+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  -2.7474027956 -0.6963551996  1.4021092368
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1023_qNH_2.040_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1023_qNH_2.040_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..48a1cfd0581cb3b12cdbd2256a9ebfe0a626b813
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1023_qNH_2.040_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=2.138571
+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  -2.7956216759 -0.6912798650  1.3821929021
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1024_qNH_2.040_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1024_qNH_2.040_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cbc04fd0782ba3c2dd9f83729c70e71774dc0224
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1024_qNH_2.040_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=2.184286
+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  -2.8436704120 -0.6856813435  1.3609702369
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1025_qNH_2.040_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1025_qNH_2.040_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e1f6807a8aaebff6f01ee1f72d5cced3f59ca5ef
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1025_qNH_2.040_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=2.230000
+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  -2.8915207510 -0.6795500390  1.3384206181
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1026_qNH_2.040_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1026_qNH_2.040_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0c79be93d6c417141c1baec86c7e69ea32fed123
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1026_qNH_2.040_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=2.275714
+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  -2.9391431293 -0.6728757887  1.3145228265
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1027_qNH_2.040_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1027_qNH_2.040_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1bb159d804bf621ddfb4743e76a5f7009112a624
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1027_qNH_2.040_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=2.321429
+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  -2.9865064331 -0.6656479830  1.2892543313
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1028_qNH_2.040_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1028_qNH_2.040_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dc22c534c4cf22045b226efe00e9cd43e4eb783f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1028_qNH_2.040_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=2.367143
+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  -3.0335784759 -0.6578557442  1.2625918869
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1029_qNH_2.040_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1029_qNH_2.040_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fe32e2a0859e805a50277e5a8aeae8f8670febb2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1029_qNH_2.040_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=2.412857
+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  -3.0803254024 -0.6494874493  1.2345110554
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1030_qNH_2.040_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1030_qNH_2.040_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..daf987c4f4f5683c5758ee24ca958c558adac8a3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1030_qNH_2.040_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=2.458571
+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  -3.1267119264 -0.6405309986  1.2049862066
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1031_qNH_2.040_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1031_qNH_2.040_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6f510e6f9b41434815d9c56d29a547273adfce57
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1031_qNH_2.040_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=2.504286
+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  -3.1727008549 -0.6309738154  1.1739906378
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1032_qNH_2.040_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1032_qNH_2.040_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7f030c9e6bd425a7c62eac02c329427feec2824c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1032_qNH_2.040_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.040000 q_oh=2.550000
+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  -3.2182529678 -0.6208024292  1.1414957387
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1033_qNH_2.077_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1033_qNH_2.077_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..543ea808363b612af65c3e44aa849c79acba79e4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1033_qNH_2.077_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 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  -1.5386529752 -0.6879707663  1.5563317312
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1034_qNH_2.077_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1034_qNH_2.077_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..54ce58880a8cd22415b5144a6a36e8ba6b159913
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1034_qNH_2.077_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=0.995714
+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  -1.5843824498 -0.6936743617  1.5642017526
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1035_qNH_2.077_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1035_qNH_2.077_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5261b8da8bbba5de503407c506f4d137e8e77c27
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1035_qNH_2.077_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.041429
+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  -1.6304380484 -0.6990240774  1.5711240848
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1036_qNH_2.077_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1036_qNH_2.077_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4b95a2d09423e0f45d4a14ce3c26609bab717bc7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1036_qNH_2.077_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.087143
+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  -1.6768048697 -0.7040148766  1.5770879988
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1037_qNH_2.077_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1037_qNH_2.077_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..24469d9f0f8f3085dd413a3472773c37a6e86f63
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1037_qNH_2.077_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.132857
+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  -1.7234682511 -0.7086417229  1.5820827659
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1038_qNH_2.077_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1038_qNH_2.077_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e024bab74c0e65338dc1a7051d74c52add4c2a2b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1038_qNH_2.077_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.178571
+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  -1.7704126357 -0.7128993114  1.5860972995
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1039_qNH_2.077_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1039_qNH_2.077_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..402e9bb5c33939f7b3cb2fb1d46f926296865072
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1039_qNH_2.077_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.224286
+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  -1.8176228244 -0.7167824267  1.5891204537
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1040_qNH_2.077_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1040_qNH_2.077_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6a2b0610ffad1cfcd8abe08e676ceec064c9824b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1040_qNH_2.077_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.270000
+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  -1.8650828431 -0.7202856746  1.5911408439
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1041_qNH_2.077_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1041_qNH_2.077_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2c25c28e72b4079a7eca8e4ce2f4c11101968816
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1041_qNH_2.077_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.315714
+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  -1.9127767177 -0.7234035715  1.5921467875
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1042_qNH_2.077_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1042_qNH_2.077_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..025e66b1147283ab5bb008cd5d4f616e064ec299
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1042_qNH_2.077_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.361429
+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  -1.9606881166 -0.7261305741  1.5921265426
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1043_qNH_2.077_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1043_qNH_2.077_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c8f419484b0b104a4026cc1b43b45a10518b3a70
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1043_qNH_2.077_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.407143
+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  -2.0088002909 -0.7284609306  1.5910680093
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1044_qNH_2.077_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1044_qNH_2.077_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4100f663aea298d88f948e7a9098487e07526f39
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1044_qNH_2.077_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.452857
+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  -2.0570963129 -0.7303888594  1.5889589091
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1045_qNH_2.077_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1045_qNH_2.077_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..aae6f68e7e65a21fc5fe2a68ab0eb16681de280b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1045_qNH_2.077_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.498571
+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  -2.1055585991 -0.7319084297  1.5857866058
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1046_qNH_2.077_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1046_qNH_2.077_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7bd57a10082380ff41176edba946565b1cdad1b1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1046_qNH_2.077_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.544286
+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  -2.1541696259 -0.7330135917  1.5815383440
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1047_qNH_2.077_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1047_qNH_2.077_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..66774c6cfa0c3e5365e396cd9624904220622623
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1047_qNH_2.077_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.590000
+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  -2.2029111541 -0.7336981465  1.5762010107
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1048_qNH_2.077_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1048_qNH_2.077_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2484212b3372af382b73d593fc606b1e5a9a5a42
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1048_qNH_2.077_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.635714
+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  -2.2517644681 -0.7339557463  1.5697610757
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1049_qNH_2.077_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1049_qNH_2.077_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..74279c17c99dddf66d54f71f8b5cd3af0b276158
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1049_qNH_2.077_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.681429
+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  -2.3007106133 -0.7337798344  1.5622047106
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1050_qNH_2.077_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1050_qNH_2.077_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e87c88ef662779ace5b53002c31a4d06c6deb1a0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1050_qNH_2.077_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.727143
+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  -2.3497300397 -0.7331638247  1.5535179679
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1051_qNH_2.077_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1051_qNH_2.077_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ba9cf09a92ee61b0795b42a547ace0a698995dad
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1051_qNH_2.077_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.772857
+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  -2.3988026007 -0.7321007731  1.5436861254
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1052_qNH_2.077_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1052_qNH_2.077_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..84bdf23fc34033eb6a177235142e3a4d708dcaa3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1052_qNH_2.077_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.818571
+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  -2.4479074347 -0.7305836464  1.5326943415
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1053_qNH_2.077_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1053_qNH_2.077_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..317c2e66945c1885bc7228806bc25e7454de4343
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1053_qNH_2.077_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.864286
+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  -2.4970237994 -0.7286052919  1.5205272977
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1054_qNH_2.077_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1054_qNH_2.077_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ac41f11deba3e2aff44a0ba2d88165b76b3686e9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1054_qNH_2.077_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.910000
+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  -2.5461294026 -0.7261581696  1.5071690797
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1055_qNH_2.077_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1055_qNH_2.077_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..addcd03bf5e73785fdce33b2d8882dcfe9e9159a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1055_qNH_2.077_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=1.955714
+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  -2.5952018329 -0.7232345906  1.4926035345
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1056_qNH_2.077_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1056_qNH_2.077_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d04043cf02261913d96dfc37660b0ccfbc388192
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1056_qNH_2.077_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=2.001429
+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  -2.6442178445 -0.7198265977  1.4768136749
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1057_qNH_2.077_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1057_qNH_2.077_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..216b1941149588ca68a85085bada9b806ea12882
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1057_qNH_2.077_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=2.047143
+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  -2.6931533572 -0.7159260250  1.4597822155
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1058_qNH_2.077_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1058_qNH_2.077_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6df4997b0ac22477ebf3394851f1fc5f68ce9f51
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1058_qNH_2.077_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=2.092857
+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  -2.7419834563 -0.7115243788  1.4414912153
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1059_qNH_2.077_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1059_qNH_2.077_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6efb5e32ea673561e4b94647cde0751a0b2dd921
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1059_qNH_2.077_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=2.138571
+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  -2.7906822732 -0.7066128079  1.4219217797
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1060_qNH_2.077_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1060_qNH_2.077_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f8bcb2668f0a6b4f4016d28f242ce8ef34bae5ee
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1060_qNH_2.077_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=2.184286
+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  -2.8392233436 -0.7011822524  1.4010549543
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1061_qNH_2.077_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1061_qNH_2.077_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f683ce81b6c2e488f471aa69eaf3dddabdcfda0e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1061_qNH_2.077_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=2.230000
+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  -2.8875785340 -0.6952231754  1.3788703544
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1062_qNH_2.077_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1062_qNH_2.077_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..928ca8ed4f95217c5d6f42e35ed4e51e9b8e33f0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1062_qNH_2.077_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=2.275714
+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  -2.9357193535 -0.6887257721  1.3553472375
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1063_qNH_2.077_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1063_qNH_2.077_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4ba9a4a4e0a2f727ee413afcb019914ad666e558
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1063_qNH_2.077_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=2.321429
+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  -2.9836152844 -0.6816797607  1.3304637883
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1064_qNH_2.077_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1064_qNH_2.077_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..98f28c8036dc63dcf06b3b807fdd3e63724b3ee0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1064_qNH_2.077_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=2.367143
+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  -3.0312350939 -0.6740743824  1.3041972380
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1065_qNH_2.077_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1065_qNH_2.077_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b31e1ba894464d81adda9cc5e6b455c601962225
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1065_qNH_2.077_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=2.412857
+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  -3.0785458803 -0.6658984317  1.2765239830
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1066_qNH_2.077_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1066_qNH_2.077_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b8bd81edc72b5d49c927ed85ceddd5c452c59f23
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1066_qNH_2.077_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=2.458571
+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  -3.1255135496 -0.6571402856  1.2474192278
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1067_qNH_2.077_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1067_qNH_2.077_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..532482e4e1639fab699c5e733a6df7f56b4ab035
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1067_qNH_2.077_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=2.504286
+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  -3.1721018624 -0.6477875464  1.2168568655
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1068_qNH_2.077_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1068_qNH_2.077_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d891809e455d19084e04dbd7a41ac1a655f00f50
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1068_qNH_2.077_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.077143 q_oh=2.550000
+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  -3.2182727907 -0.6378273394  1.1848093589
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1069_qNH_2.114_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1069_qNH_2.114_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5b463ba9664d866ce6d530334d801d31ebb8d077
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1069_qNH_2.114_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 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  -1.5224953000 -0.6997832255  1.5887328327
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1070_qNH_2.114_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1070_qNH_2.114_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fb3b478d872755191e62c2e3c17e9f4da8ba79bb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1070_qNH_2.114_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=0.995714
+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  -1.5685600507 -0.7056012171  1.5968452066
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1071_qNH_2.114_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1071_qNH_2.114_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7f1727d49649c952cd447117dc94c1c6d21207d4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1071_qNH_2.114_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.041429
+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  -1.6149543825 -0.7110665360  1.6040124543
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1072_qNH_2.114_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1072_qNH_2.114_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f8b33ce41e92b24cc21c3661749d4ae5bb12dfaa
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1072_qNH_2.114_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.087143
+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  -1.6616636325 -0.7161741603  1.6102238468
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1073_qNH_2.114_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1073_qNH_2.114_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..06764863269bc99d1321198ba84588409250d01c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1073_qNH_2.114_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.132857
+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  -1.7086730189 -0.7209190536  1.6154687746
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1074_qNH_2.114_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1074_qNH_2.114_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ef2cae8898de2fce07d88270237291fa7da2c6d0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1074_qNH_2.114_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.178571
+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  -1.7559672828 -0.7252960004  1.6197361511
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1075_qNH_2.114_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1075_qNH_2.114_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4baf53afee08e9de22c704fd4dcc5651108522a9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1075_qNH_2.114_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.224286
+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  -1.8035312250 -0.7292998151  1.6230150092
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1076_qNH_2.114_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1076_qNH_2.114_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cc9d295e86c8cd6fcc57369280893ae552794d9f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1076_qNH_2.114_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.270000
+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  -1.8513491100 -0.7329251632  1.6252940835
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1077_qNH_2.114_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1077_qNH_2.114_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d07e3dfeb629ec529d40f4fa9f2018eac4bb8f9d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1077_qNH_2.114_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.315714
+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  -1.8994052020 -0.7361666503  1.6265618108
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1078_qNH_2.114_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1078_qNH_2.114_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7fdcbf21f29f4a2a72999e08aa7691a6ca6f19f7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1078_qNH_2.114_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.361429
+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  -1.9476832291 -0.7390187034  1.6268065681
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1079_qNH_2.114_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1079_qNH_2.114_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..70f5400c0f56f1ba17ba62ddc54414eb5906fa64
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1079_qNH_2.114_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.407143
+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  -1.9961666807 -0.7414757794  1.6260164941
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1080_qNH_2.114_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1080_qNH_2.114_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4b58f0b3e50246f71b89150a3006e8f5020de7e7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1080_qNH_2.114_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.452857
+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  -2.0448389272 -0.7435320667  1.6241793103
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1081_qNH_2.114_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1081_qNH_2.114_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..916e6d4e0ccb7e66b566244f026746da3ce96002
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1081_qNH_2.114_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.498571
+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  -2.0936825640 -0.7451817242  1.6212826189
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1082_qNH_2.114_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1082_qNH_2.114_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..97b735697fab2a2798e43e8c4ada6a8648b651ae
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1082_qNH_2.114_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.544286
+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  -2.1426803057 -0.7464188509  1.6173139625
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1083_qNH_2.114_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1083_qNH_2.114_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..07db889230e7d045a24c61cf0a074f03f7d4ca3e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1083_qNH_2.114_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.590000
+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  -2.1918141517 -0.7472372479  1.6122601685
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1084_qNH_2.114_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1084_qNH_2.114_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0c7eaa795f8f1cc0ccd3ddd05fd425f08cba16b5
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1084_qNH_2.114_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.635714
+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  -2.2410657439 -0.7476307165  1.6061081239
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1085_qNH_2.114_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1085_qNH_2.114_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1d1c2ba3918be4e982c346e09b0a26d102a91d50
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1085_qNH_2.114_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.681429
+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  -2.2904163663 -0.7475928192  1.5988441792
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1086_qNH_2.114_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1086_qNH_2.114_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0e213a446db76ae2cd4252794d23237c0a037bd2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1086_qNH_2.114_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.727143
+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  -2.3398467070 -0.7471169996  1.5904544465
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1087_qNH_2.114_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1087_qNH_2.114_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a29443b03faf34df56d531d2ef6995511204ad46
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1087_qNH_2.114_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.772857
+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  -2.3893370966 -0.7461965223  1.5809246207
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1088_qNH_2.114_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1088_qNH_2.114_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..abc0067fc74c21c155f7daf69396baaf172cf6a0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1088_qNH_2.114_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.818571
+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  -2.4388671501 -0.7448244733  1.5702401583
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1089_qNH_2.114_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1089_qNH_2.114_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..58e46e1706bde3124277b1dcea542ae1d0e38721
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1089_qNH_2.114_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.864286
+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  -2.4884162445 -0.7429937297  1.5583859198
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1090_qNH_2.114_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1090_qNH_2.114_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..300f10cfe8fa2ba60cfe90e734b40bf5fc9b23f2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1090_qNH_2.114_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.910000
+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  -2.5379625644 -0.7406969602  1.5453462886
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1091_qNH_2.114_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1091_qNH_2.114_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..908c9047d31f3dd4ccf25463b3ccea4f269cd5f9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1091_qNH_2.114_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=1.955714
+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  -2.5874841754 -0.7379266545  1.5311054099
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1092_qNH_2.114_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1092_qNH_2.114_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..65c511ea062b1d88523b3bd2d641aa11adef08cb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1092_qNH_2.114_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=2.001429
+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  -2.6369584275 -0.7346750046  1.5156467733
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1093_qNH_2.114_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1093_qNH_2.114_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1330375de437f2bccca93f6d22446ca9c104922e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1093_qNH_2.114_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=2.047143
+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  -2.6863615983 -0.7309339935  1.4989533915
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1094_qNH_2.114_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1094_qNH_2.114_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f4e0f5bf2575ad0127e96d3c9888885d33528a57
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1094_qNH_2.114_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=2.092857
+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  -2.7356693689 -0.7266953064  1.4810076214
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1095_qNH_2.114_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1095_qNH_2.114_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1cf805f21c03a2c00c963caab1eeaa0aa203a2bf
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1095_qNH_2.114_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=2.138571
+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  -2.7848564671 -0.7219503603  1.4617911644
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1096_qNH_2.114_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1096_qNH_2.114_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b266d4c82412b087ef900b615edbb30da486a892
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1096_qNH_2.114_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=2.184286
+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  -2.8338969052 -0.7166901846  1.4412853047
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1097_qNH_2.114_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1097_qNH_2.114_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..08937ded5ae177ecf5c103098cd0b4eebacc52cf
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1097_qNH_2.114_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=2.230000
+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  -2.8827635035 -0.7109055407  1.4194702536
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1098_qNH_2.114_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1098_qNH_2.114_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..da5861429fb8d6f928cf3af676acd1043fe71115
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1098_qNH_2.114_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=2.275714
+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  -2.9314282478 -0.7045869215  1.3963259838
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1099_qNH_2.114_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1099_qNH_2.114_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..91b98f347139ea273061ef6a95eea88cc34b356a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1099_qNH_2.114_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=2.321429
+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  -2.9798614550 -0.6977242539  1.3718309186
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1100_qNH_2.114_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1100_qNH_2.114_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..16d230a9262db98423277a7cf81c8ac3d4eb5400
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1100_qNH_2.114_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=2.367143
+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  -3.0280329651 -0.6903071072  1.3459632425
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1101_qNH_2.114_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1101_qNH_2.114_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..74d3336780333d9dda8fcf65f2f206a74f5bbfb7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1101_qNH_2.114_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=2.412857
+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  -3.0759107108 -0.6823245735  1.3186997098
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1102_qNH_2.114_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1102_qNH_2.114_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0205820fcd35c299c118e5e6fa6a593e4ae5b830
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1102_qNH_2.114_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=2.458571
+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  -3.1234614328 -0.6737653281  1.2900163594
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1103_qNH_2.114_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1103_qNH_2.114_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c6e53338e1ded7d4bc1ee94415c37ca630d4452e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1103_qNH_2.114_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=2.504286
+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  -3.1706502028 -0.6646175097  1.2598880382
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1104_qNH_2.114_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1104_qNH_2.114_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..164474ba33383ec5d015ca2297d0186726246642
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1104_qNH_2.114_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.114286 q_oh=2.550000
+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  -3.2174400657 -0.6548684819  1.2282879241
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1105_qNH_2.151_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1105_qNH_2.151_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d93abec399ade6456fa756ea5e0eb938194cadb2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1105_qNH_2.151_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 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  -1.5048091006 -0.7113812620  1.6208103596
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1106_qNH_2.151_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1106_qNH_2.151_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5a64e97dbff4b79aead29eaba8885135522d7882
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1106_qNH_2.151_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=0.995714
+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  -1.5512628313 -0.7173319633  1.6292038886
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1107_qNH_2.151_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1107_qNH_2.151_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..85ffd1b128460dc1f6496d49497830ef2ea34018
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1107_qNH_2.151_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.041429
+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  -1.5980448912 -0.7229295449  1.6366513973
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1108_qNH_2.151_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1108_qNH_2.151_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1dcfaf323a709696f3a187ec1dbbd1cf8dbd38a4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1108_qNH_2.151_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.087143
+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  -1.6451412734 -0.7281692829  1.6431426337
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1109_qNH_2.151_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1109_qNH_2.151_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d341e5637478bded06b45ca57f551a826e6aadec
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1109_qNH_2.151_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.132857
+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  -1.6925378516 -0.7330462601  1.6486674052
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1110_qNH_2.151_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1110_qNH_2.151_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..74cbf22db3dc548129f6195b7f11f15d2dee8f9c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1110_qNH_2.151_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.178571
+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  -1.7402200821 -0.7375555590  1.6532152216
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1111_qNH_2.151_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1111_qNH_2.151_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..67048e4cf21c79130c71adbd89b2600028553390
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1111_qNH_2.151_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.224286
+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  -1.7881728254 -0.7416920835  1.6567751752
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1112_qNH_2.151_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1112_qNH_2.151_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6805493b8899ffd6b370da73b21c818f9bb6c617
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1112_qNH_2.151_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.270000
+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  -1.8363812400 -0.7454506479  1.6593365371
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1113_qNH_2.151_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1113_qNH_2.151_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c31ee79f60cbbd4070fa238ac279584fec569b3e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1113_qNH_2.151_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.315714
+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  -1.8848297691 -0.7488260368  1.6608879229
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1114_qNH_2.151_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1114_qNH_2.151_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3ff7095cbcefda5501b72ae7f6ac56a399456643
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1114_qNH_2.151_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.361429
+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  -1.9335025577 -0.7518127965  1.6614180673
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1115_qNH_2.151_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1115_qNH_2.151_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a973a6703356d582219356a721e2576d3e52123c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1115_qNH_2.151_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.407143
+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  -1.9823836915 -0.7544055028  1.6609153473
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1116_qNH_2.151_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1116_qNH_2.151_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6df9ff14ea24919726b04fc7ec4e7ff1d8ca3d9b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1116_qNH_2.151_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.452857
+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  -2.0314566004 -0.7565985232  1.6593678420
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1117_qNH_2.151_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1117_qNH_2.151_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e44e5a48983db608e8fd5330e48c89932b99a759
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1117_qNH_2.151_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.498571
+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  -2.0807045951 -0.7583861654  1.6567635114
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1118_qNH_2.151_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1118_qNH_2.151_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..aff1b5cef726350fb922e26d1396c17de3430866
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1118_qNH_2.151_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.544286
+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  -2.1301105094 -0.7597625286  1.6530897788
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1119_qNH_2.151_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1119_qNH_2.151_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c29b7b214efb4ed17a9d249a26e29e35ea613443
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1119_qNH_2.151_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.590000
+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  -2.1796568196 -0.7607216522  1.6483341868
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1120_qNH_2.151_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1120_qNH_2.151_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..883f2c2feb5df4315dbcde3ffcd4bc36c393f5de
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1120_qNH_2.151_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.635714
+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  -2.2293255250 -0.7612574268  1.6424836225
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1121_qNH_2.151_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1121_qNH_2.151_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6551cef35590d1b4c7b04a4520231d0ed890ae1b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1121_qNH_2.151_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.681429
+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  -2.2790982675 -0.7613635642  1.6355247940
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1122_qNH_2.151_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1122_qNH_2.151_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..29e9f70286230f845ba260249e0e4a0d717b8a44
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1122_qNH_2.151_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.727143
+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  -2.3289562120 -0.7610336269  1.6274441710
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1123_qNH_2.151_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1123_qNH_2.151_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5ef905c14fb6ed8ee8489f6dc7b2d512c67d4766
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1123_qNH_2.151_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.772857
+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  -2.3788799273 -0.7602609990  1.6182276272
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1124_qNH_2.151_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1124_qNH_2.151_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e4311aa14ea05a6a318e2072716dedba11c9035b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1124_qNH_2.151_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.818571
+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  -2.4288497439 -0.7590389748  1.6078609172
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1125_qNH_2.151_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1125_qNH_2.151_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..470c0acd26f700d0d2507865a7df85120e8c9bb1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1125_qNH_2.151_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.864286
+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  -2.4788450387 -0.7573604913  1.5963292589
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1126_qNH_2.151_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1126_qNH_2.151_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..74b9672a9bb5b8d9dec1e491518046dfc63142f3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1126_qNH_2.151_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.910000
+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  -2.5288448308 -0.7552184554  1.5836173937
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1127_qNH_2.151_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1127_qNH_2.151_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f9bb9facdac81e1226f62e122cca806d3b9b4a8a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1127_qNH_2.151_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=1.955714
+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  -2.5788276624 -0.7526054464  1.5697098838
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1128_qNH_2.151_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1128_qNH_2.151_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b9a9a03eb17fce801693d584d1aecba44591e519
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1128_qNH_2.151_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=2.001429
+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  -2.6287710031 -0.7495138648  1.5545902784
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1129_qNH_2.151_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1129_qNH_2.151_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1126ac59bb7504fca9189bf7ba1597cabce65b8d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1129_qNH_2.151_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=2.047143
+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  -2.6786518455 -0.7459358724  1.5382423055
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1130_qNH_2.151_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1130_qNH_2.151_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ba3a446d732be07fe83d67b367e37c85876f0889
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1130_qNH_2.151_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=2.092857
+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  -2.7284465861 -0.7418632737  1.5206484412
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1131_qNH_2.151_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1131_qNH_2.151_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..06918a9a90abf1f1338bda2500f38a01b05ca900
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1131_qNH_2.151_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=2.138571
+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  -2.7781304294 -0.7372877836  1.5017910426
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1132_qNH_2.151_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1132_qNH_2.151_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..466d460e5377120859b07f361559a888b7d60a30
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1132_qNH_2.151_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=2.184286
+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  -2.8276779838 -0.7322006402  1.4816517515
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1133_qNH_2.151_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1133_qNH_2.151_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c1aaed3127f7c4865c8685fbdb461590ea083fad
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1133_qNH_2.151_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=2.230000
+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  -2.8770627849 -0.7265928432  1.4602113752
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1134_qNH_2.151_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1134_qNH_2.151_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e4b91df023840190e644e6752bf6bfcef71cd5f7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1134_qNH_2.151_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=2.275714
+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  -2.9262574145 -0.7204550049  1.4374500057
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1135_qNH_2.151_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1135_qNH_2.151_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..13523eb370da22acd24dc39ff5f6aa7dc6443405
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1135_qNH_2.151_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=2.321429
+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  -2.9752333815 -0.7137774694  1.4133472582
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1136_qNH_2.151_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1136_qNH_2.151_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1b319efe1b0ca7592785179a353e6a00d14ba908
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1136_qNH_2.151_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=2.367143
+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  -3.0239607646 -0.7065499846  1.3878814366
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1137_qNH_2.151_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1137_qNH_2.151_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b957ca401441a74ef02cf6fec2c41318583463d7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1137_qNH_2.151_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=2.412857
+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  -3.0724089268 -0.6987621197  1.3610302489
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1138_qNH_2.151_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1138_qNH_2.151_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7359b6f2fc4f1955bf1a40bd47e6fd19c18f43ac
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1138_qNH_2.151_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=2.458571
+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  -3.1205452048 -0.6904026691  1.3327702107
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1139_qNH_2.151_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1139_qNH_2.151_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e7538505f985404ffcac62f5e24bfdab5ba94e00
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1139_qNH_2.151_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=2.504286
+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  -3.1683358624 -0.6814601886  1.3030768842
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1140_qNH_2.151_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1140_qNH_2.151_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a57e61f2f450892864256c5c26ef8bec52449151
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1140_qNH_2.151_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.151429 q_oh=2.550000
+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  -3.2157453753 -0.6719225190  1.2719246393
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1141_qNH_2.189_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1141_qNH_2.189_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3740348c5d14378f7ffe6515794675080696b1bc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1141_qNH_2.189_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 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  -1.4855592699 -0.7227528952  1.6525389202
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1142_qNH_2.189_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1142_qNH_2.189_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ac0d5ead2053bb899b5e8edd71b8ef796d7194c2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1142_qNH_2.189_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=0.995714
+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  -1.5324574128 -0.7288552158  1.6612536587
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1143_qNH_2.189_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1143_qNH_2.189_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9f3439a5d087d2f93cffd5abe8de8875845b6eab
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1143_qNH_2.189_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.041429
+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  -1.5796778649 -0.7346023752  1.6690180257
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1144_qNH_2.189_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1144_qNH_2.189_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9107dc0a3e816534830d9efc3bdc7b81b27cf42e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1144_qNH_2.189_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.087143
+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  -1.6272078709 -0.7399900222  1.6758226632
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1145_qNH_2.189_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1145_qNH_2.189_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7004a5f3ecb3971bb7e12269df46845316824cdb
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1145_qNH_2.189_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.132857
+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  -1.6750342581 -0.7450136566  1.6816581538
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1146_qNH_2.189_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1146_qNH_2.189_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c46d1e0bacdade032b2eeab3dd74abba1055cdf0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1146_qNH_2.189_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.178571
+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  -1.7231434963 -0.7496686591  1.6865146627
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1147_qNH_2.189_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1147_qNH_2.189_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fb298b600cb785756da133e7367fdcd4c87085e1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1147_qNH_2.189_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.224286
+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  -1.7715215188 -0.7539502612  1.6903819974
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1148_qNH_2.189_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1148_qNH_2.189_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..05a5fb8ae266ebbf57964a08538d5f5299bd1313
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1148_qNH_2.189_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.270000
+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  -1.8201540205 -0.7578535159  1.6932498464
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1149_qNH_2.189_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1149_qNH_2.189_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fa6c1e86b2bd92c24f9040bb6837698315d29e3b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1149_qNH_2.189_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.315714
+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  -1.8690262193 -0.7613734461  1.6951075404
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1150_qNH_2.189_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1150_qNH_2.189_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4d6f38d426d4b84028a74d0835bcfa86dd7b5087
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1150_qNH_2.189_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.361429
+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  -1.9181230354 -0.7645048663  1.6959441719
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1151_qNH_2.189_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1151_qNH_2.189_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cc91e0eab2e691c07893c7395bc352c85ebe2455
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1151_qNH_2.189_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.407143
+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  -1.9674287927 -0.7672424417  1.6957483562
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1152_qNH_2.189_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1152_qNH_2.189_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..96b0b8b8c9521c2d78da08dc9afc5063b3b3b50f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1152_qNH_2.189_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.452857
+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  -2.0169277556 -0.7695808378  1.6945088282
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1153_qNH_2.189_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1153_qNH_2.189_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c18953b4f36248719886c5cddce409fa370d68d2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1153_qNH_2.189_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.498571
+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  -2.0666037116 -0.7715144816  1.6922138457
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1154_qNH_2.189_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1154_qNH_2.189_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..40c6820109e8f3d9a8cc78aa9dd23d297bd9eef3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1154_qNH_2.189_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.544286
+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  -2.1164400907 -0.7730377106  1.6888512493
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1155_qNH_2.189_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1155_qNH_2.189_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a255139c34d8326afa5149179ecd894c8685a65f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1155_qNH_2.189_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.590000
+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  -2.1664196074 -0.7741446537  1.6844087605
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1156_qNH_2.189_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1156_qNH_2.189_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f7cfff49f68317436054f4fd1414079ce88fc986
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1156_qNH_2.189_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.635714
+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  -2.2165248573 -0.7748293506  1.6788737432
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1157_qNH_2.189_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1157_qNH_2.189_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..59d73731d66f7cbe3dde3c5931e7ce824ec7fb72
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1157_qNH_2.189_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.681429
+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  -2.2667379589 -0.7750857512  1.6722333227
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1158_qNH_2.189_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1158_qNH_2.189_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7cab8cc247fb353c1313d191b06ae6434c4b594c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1158_qNH_2.189_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.727143
+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  -2.3170405540 -0.7749075078  1.6644740879
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1159_qNH_2.189_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1159_qNH_2.189_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d8f16c5e0f6057350009ff617ca1b96efb1ae969
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1159_qNH_2.189_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.772857
+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  -2.3674138075 -0.7742882426  1.6555823895
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1160_qNH_2.189_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1160_qNH_2.189_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..017677d33de17e9d408d75fa5aae39bf68047793
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1160_qNH_2.189_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.818571
+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  -2.4178381692 -0.7732213395  1.6455443395
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1161_qNH_2.189_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1161_qNH_2.189_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0566b042485dfafbb35ecf52c9003b4f278ef5ed
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1161_qNH_2.189_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.864286
+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  -2.4682938503 -0.7716999440  1.6343455135
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1162_qNH_2.189_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1162_qNH_2.189_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d8b145f93c4100cacf89c6e61ade0a564810c15a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1162_qNH_2.189_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.910000
+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  -2.5187602275 -0.7697170824  1.6219708914
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1163_qNH_2.189_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1163_qNH_2.189_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..023622ee9f15eedbaa1441a7ec781d5fc2c24cef
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1163_qNH_2.189_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=1.955714
+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  -2.5692163200 -0.7672655722  1.6084054525
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1164_qNH_2.189_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1164_qNH_2.189_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fddd01c8b015c60902a8ee2df9526d3c46a1ac84
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1164_qNH_2.189_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=2.001429
+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  -2.6196401934 -0.7643379033  1.5936332230
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1165_qNH_2.189_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1165_qNH_2.189_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b36b53da059b2fed0f2c2f0ad134cb5f5b3c8c2f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1165_qNH_2.189_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=2.047143
+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  -2.6700094362 -0.7609265357  1.5776382288
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1166_qNH_2.189_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1166_qNH_2.189_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fa41cb905fffe0cabbf1c3bd9ca6c9623a3f5865
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1166_qNH_2.189_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=2.092857
+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  -2.7203006835 -0.7570233930  1.5604033037
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1167_qNH_2.189_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1167_qNH_2.189_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b32b56445ab72b684b2a86fc27c0623668deadbe
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1167_qNH_2.189_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=2.138571
+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  -2.7704902126 -0.7526204285  1.5419114008
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1168_qNH_2.189_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1168_qNH_2.189_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..83c15553bfd4767973749a430d99e7fb763e77c0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1168_qNH_2.189_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=2.184286
+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  -2.8205529896 -0.7477090294  1.5221445195
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1169_qNH_2.189_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1169_qNH_2.189_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7b5a87a95a13528938819fedfd0260c1ad3f1dac
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1169_qNH_2.189_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=2.230000
+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  -2.8704632652 -0.7422805232  1.5010839440
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1170_qNH_2.189_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1170_qNH_2.189_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e0f635a4b5e18b3ccd609b428b6be66f2be53c95
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1170_qNH_2.189_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=2.275714
+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  -2.9201944558 -0.7363257904  1.4787106007
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1171_qNH_2.189_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1171_qNH_2.189_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f39d8cda229a31eb3ad54f76e9a54610a08b809f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1171_qNH_2.189_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=2.321429
+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  -2.9697185472 -0.7298352346  1.4550039857
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1172_qNH_2.189_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1172_qNH_2.189_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ad499edd45483db7d408c8740ae9a98c2220ab98
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1172_qNH_2.189_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=2.367143
+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  -3.0190068099 -0.7227991403  1.4299434757
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1173_qNH_2.189_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1173_qNH_2.189_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4ae76b4a7362d4b766a3dc4778f8f55b541b27d4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1173_qNH_2.189_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=2.412857
+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  -3.0680292032 -0.7152071363  1.4035073747
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1174_qNH_2.189_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1174_qNH_2.189_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d7b6e3711dbb8b2b88bcad8b75b71f3e3b79108c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1174_qNH_2.189_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=2.458571
+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  -3.1167541368 -0.7070485534  1.3756729137
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1175_qNH_2.189_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1175_qNH_2.189_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..443d143bf07254deff9f1cbb74df6ceec68fd69b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1175_qNH_2.189_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=2.504286
+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  -3.1651489471 -0.6983121858  1.3464162508
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1176_qNH_2.189_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1176_qNH_2.189_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6238d336adb65112abd197cbb02496392a7e469c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1176_qNH_2.189_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.188571 q_oh=2.550000
+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  -3.2131791827 -0.6889863510  1.3157127097
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1177_qNH_2.226_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1177_qNH_2.226_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f48ce8ff6c36a3806b5e64393a8fd1c83a4bc8f8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1177_qNH_2.226_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 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  -1.4647050383 -0.7338841478  1.6838889507
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1178_qNH_2.226_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1178_qNH_2.226_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d7d975b60d11e0454bfbfa219b84f01b7a81682e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1178_qNH_2.226_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=0.995714
+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  -1.5121058868 -0.7401579808  1.6929670987
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1179_qNH_2.226_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1179_qNH_2.226_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7e3d85547ed47fcfeac989bf30c271601bfd60a1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1179_qNH_2.226_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.041429
+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  -1.5598177196 -0.7460728081  1.7010866497
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1180_qNH_2.226_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1180_qNH_2.226_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5954a2eaf94dc54e9d17b4b900992aa776a719ab
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1180_qNH_2.226_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.087143
+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  -1.6078296887 -0.7516249043  1.7082396764
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1181_qNH_2.226_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1181_qNH_2.226_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5fa81a13d4b81bca35d72fb9302a74cb5de4c5e2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1181_qNH_2.226_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.132857
+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  -1.6561303501 -0.7568103355  1.7144180129
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1182_qNH_2.226_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1182_qNH_2.226_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c13bcd63459f74602361e2203004e6a6bdd5752e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1182_qNH_2.226_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.178571
+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  -1.7047076040 -0.7616250188  1.7196127782
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1183_qNH_2.226_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1183_qNH_2.226_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..964ffe155f2ba49a91febafa3e8139fc97418ab0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1183_qNH_2.226_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.224286
+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  -1.7535485757 -0.7660645435  1.7238147334
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1184_qNH_2.226_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1184_qNH_2.226_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2590f77bb5e4a9de91dc295c00f45c92381c06ad
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1184_qNH_2.226_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.270000
+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  -1.8026400928 -0.7701244392  1.7270144014
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1185_qNH_2.226_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1185_qNH_2.226_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d892934a1d4bc0a3fe6892db123a789d7468f2bd
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1185_qNH_2.226_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.315714
+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  -1.8519683863 -0.7737999673  1.7292017688
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1186_qNH_2.226_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1186_qNH_2.226_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d48e09a8c8342e5442f7aad1a9998562278edbab
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1186_qNH_2.226_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.361429
+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  -1.9015191514 -0.7770863297  1.7303665834
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1187_qNH_2.226_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1187_qNH_2.226_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0d7276a3e31890f33cb1b3dc48a35dea70eb7331
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1187_qNH_2.226_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.407143
+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  -1.9512777848 -0.7799784004  1.7304981164
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1188_qNH_2.226_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1188_qNH_2.226_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..344282ba48d72d4deeee3bf4c2e17d959b9504ee
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1188_qNH_2.226_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.452857
+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  -2.0012291470 -0.7824711427  1.7295855795
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1189_qNH_2.226_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1189_qNH_2.226_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..16983816530bb68ea1d8194ebbaad88cedf342a2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1189_qNH_2.226_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.498571
+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  -2.0513575022 -0.7845591327  1.7276175880
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1190_qNH_2.226_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1190_qNH_2.226_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4d6185e1d760311bdad9298fe994c5d8b80420f2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1190_qNH_2.226_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.544286
+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  -2.1016471150 -0.7862369762  1.7245826384
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1191_qNH_2.226_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1191_qNH_2.226_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..115fa0ee93bd8627b07ce6fe1d99d0e2c031602d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1191_qNH_2.226_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.590000
+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  -2.1520812960 -0.7874990702  1.7204688692
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1192_qNH_2.226_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1192_qNH_2.226_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2b254b74b4d43b18364cfa38bb527f9af80872ab
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1192_qNH_2.226_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.635714
+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  -2.2026434750 -0.7883396332  1.7152640020
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1193_qNH_2.226_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1193_qNH_2.226_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..57cfa2e85a519c7550396e4e11d56c02c86b9c3a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1193_qNH_2.226_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.681429
+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  -2.2533158900 -0.7887527344  1.7089555198
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1194_qNH_2.226_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1194_qNH_2.226_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fc9abcbae540301a31f03c3705778f9346709a01
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1194_qNH_2.226_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.727143
+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  -2.3040808980 -0.7887322645  1.7015305479
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1195_qNH_2.226_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1195_qNH_2.226_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6954598073d8238c68058f71ffce0f2f54ec3e0e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1195_qNH_2.226_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.772857
+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  -2.3549201407 -0.7882720245  1.6929757945
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1196_qNH_2.226_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1196_qNH_2.226_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4c2857255aad5e8b16d0a3b7150a2f8b0d712195
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1196_qNH_2.226_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.818571
+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  -2.4058147830 -0.7873655176  1.6832776697
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1197_qNH_2.226_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1197_qNH_2.226_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f4be8c9bd3cf3a6b148cf566f831f49a91169ba1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1197_qNH_2.226_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.864286
+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  -2.4567453938 -0.7860061871  1.6724220474
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1198_qNH_2.226_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1198_qNH_2.226_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..77762086a2233e50ea02c37d63f4c34d5c4b8be0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1198_qNH_2.226_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.910000
+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  -2.5076920653 -0.7841871786  1.6603946223
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1199_qNH_2.226_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1199_qNH_2.226_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e7898c795cb83949b9e2b904a7b33634b2cfad71
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1199_qNH_2.226_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=1.955714
+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  -2.5586340549 -0.7819014587  1.6471803740
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1200_qNH_2.226_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1200_qNH_2.226_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..55a4f87235e125bf2027223b47f943a56a25f1a4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1200_qNH_2.226_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=2.001429
+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  -2.6095502626 -0.7791418153  1.6327641034
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1201_qNH_2.226_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1201_qNH_2.226_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..09dde4b77f2886b6ec24480feb809cc7869c2c45
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1201_qNH_2.226_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=2.047143
+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  -2.6604187540 -0.7759007680  1.6171299557
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1202_qNH_2.226_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1202_qNH_2.226_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dbb8fc6fec4fa4d6041de019c6a832fef7e5d9b3
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1202_qNH_2.226_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=2.092857
+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  -2.7112169984 -0.7721705682  1.6002614800
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1203_qNH_2.226_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1203_qNH_2.226_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..59b3b72c08acacd80e6ca5772e5554aca8ef6d9f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1203_qNH_2.226_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=2.138571
+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  -2.7619215116 -0.7679432884  1.5821418677
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1204_qNH_2.226_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1204_qNH_2.226_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..15c1c4fe487648ea3f1dc75b5e65b0a2ec7c3e4a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1204_qNH_2.226_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=2.184286
+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  -2.8125079750 -0.7632106436  1.5627535951
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1205_qNH_2.226_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1205_qNH_2.226_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b322c499a42a9139f573f05ddcd2b422cf45a19b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1205_qNH_2.226_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=2.230000
+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  -2.8629515929 -0.7579640508  1.5420784232
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1206_qNH_2.226_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1206_qNH_2.226_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2de07d237bae65f7d7395ea58a778916bdd8d82a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1206_qNH_2.226_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=2.275714
+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  -2.9132260203 -0.7521946884  1.5200977553
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1207_qNH_2.226_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1207_qNH_2.226_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b173d49d1eb6648c28f39d8bc32e340f0fed91f8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1207_qNH_2.226_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=2.321429
+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  -2.9633046732 -0.7458933178  1.4967920411
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1208_qNH_2.226_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1208_qNH_2.226_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..514ed40421c90f22e151154d9559fc2c9fca2846
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1208_qNH_2.226_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=2.367143
+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  -3.0131590609 -0.7390504021  1.4721407767
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1209_qNH_2.226_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1209_qNH_2.226_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f72786bebde22aea7031ddc890a5c2f1a27d3fbe
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1209_qNH_2.226_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=2.412857
+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  -3.0627600961 -0.7316558087  1.4461229810
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1210_qNH_2.226_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1210_qNH_2.226_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b54970a3cf2fd43b0647566f68e22211b281769c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1210_qNH_2.226_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=2.458571
+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  -3.1120774998 -0.7236993451  1.4187166006
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1211_qNH_2.226_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1211_qNH_2.226_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..572cb83761ab35cbf2211cbce0891bad28488225
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1211_qNH_2.226_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=2.504286
+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  -3.1610790854 -0.7151700440  1.3898986279
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1212_qNH_2.226_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1212_qNH_2.226_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8776144423ad749a601580e471859e8b0234db26
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1212_qNH_2.226_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.225714 q_oh=2.550000
+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  -3.2097315935 -0.7060564614  1.3596448635
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1213_qNH_2.263_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1213_qNH_2.263_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a45a7cbddaf735f786ae0253dcbbc241b86f2331
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1213_qNH_2.263_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 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  -1.4421996162 -0.7447591203  1.7148267148
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1214_qNH_2.263_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1214_qNH_2.263_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7bdb22caac825f73b996b0b7f09bdef723aea664
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1214_qNH_2.263_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=0.995714
+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  -1.4901650398 -0.7512255956  1.7243129758
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1215_qNH_2.263_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1215_qNH_2.263_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5869630a5b8da97b347ec4d5d5ec8839fec3c73f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1215_qNH_2.263_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.041429
+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  -1.5384242221 -0.7573271344  1.7328281229
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1216_qNH_2.263_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1216_qNH_2.263_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7e2c1c927c63d28f2926fbfe5be52c888d5706d8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1216_qNH_2.263_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.087143
+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  -1.5869692952 -0.7630611141  1.7403665532
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1217_qNH_2.263_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1217_qNH_2.263_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5d602fd776a6ba1a4a9f8dbe682e4e9085a1af1c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1217_qNH_2.263_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.132857
+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  -1.6357909608 -0.7684243162  1.7469214122
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1218_qNH_2.263_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1218_qNH_2.263_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5125f06e1781a16cdf697adbbec026e8c7a2ba42
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1218_qNH_2.263_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.178571
+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  -1.6848790265 -0.7734132835  1.7524854878
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1219_qNH_2.263_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1219_qNH_2.263_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a91f060aa14c9d0d4bc82386c1ad263fc67eb4e4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1219_qNH_2.263_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.224286
+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  -1.7342225846 -0.7780242907  1.7570506737
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1220_qNH_2.263_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1220_qNH_2.263_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6b0a6822bd986a897da7b3f493effb47bfed96bf
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1220_qNH_2.263_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.270000
+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  -1.7838096546 -0.7822532550  1.7606085657
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1221_qNH_2.263_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1221_qNH_2.263_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..203ef2be2a4b6366fb92195fd63acb78c327950e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1221_qNH_2.263_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.315714
+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  -1.8336278984 -0.7860959742  1.7631501039
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1222_qNH_2.263_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1222_qNH_2.263_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e5b3ba95321cb3278266f1f6e6b7dcbb787fbb9b
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1222_qNH_2.263_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.361429
+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  -1.8836643221 -0.7895479481  1.7646658706
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1223_qNH_2.263_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1223_qNH_2.263_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bc219e8e02735b2a23322f9710b87b6c32c5745e
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1223_qNH_2.263_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.407143
+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  -1.9339050378 -0.7926045574  1.7651459716
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1224_qNH_2.263_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1224_qNH_2.263_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6cd6c3fb0ad23c7176e242d123ab0090dc665d20
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1224_qNH_2.263_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.452857
+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  -1.9843359790 -0.7952609145  1.7645800357
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1225_qNH_2.263_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1225_qNH_2.263_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c7e4b663d72954026e2723d92a0fa0bf2c4d9242
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1225_qNH_2.263_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.498571
+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  -2.0349423635 -0.7975119828  1.7629575723
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1226_qNH_2.263_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1226_qNH_2.263_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..925f3c9bc1fd7bdbc95f54c964f50f3f8184db00
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1226_qNH_2.263_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.544286
+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  -2.0857090518 -0.7993526363  1.7602674952
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1227_qNH_2.263_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1227_qNH_2.263_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e618966f8459756bfd97691dc04cf6e1efaadd96
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1227_qNH_2.263_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.590000
+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  -2.1366204276 -0.8007775106  1.7564985985
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1228_qNH_2.263_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1228_qNH_2.263_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8f9ffdcd3934c4c258b6e21b722737e3b7cd6817
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1228_qNH_2.263_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.635714
+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  -2.1876600399 -0.8017810029  1.7516390210
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1229_qNH_2.263_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1229_qNH_2.263_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f54e3f1ead842cc186f258868bd51130daecc834
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1229_qNH_2.263_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.681429
+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  -2.2388114378 -0.8023575103  1.7456767225
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1230_qNH_2.263_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1230_qNH_2.263_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0d1f657b15b52e660b4d8f75a6b649f2baee385d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1230_qNH_2.263_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.727143
+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  -2.2900572168 -0.8025010724  1.7385992457
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1231_qNH_2.263_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1231_qNH_2.263_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3148d268a154bc92fb465a4b186f7bb75088afa0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1231_qNH_2.263_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.772857
+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  -2.3413798531 -0.8022057286  1.7303938947
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1232_qNH_2.263_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1232_qNH_2.263_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ac4467d793ba26bc036efac0f550d7a8e1f44a33
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1232_qNH_2.263_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.818571
+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  -2.3927608694 -0.8014651908  1.7210472586
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1233_qNH_2.263_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1233_qNH_2.263_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6519abf951bcf5ccd5777700154f7f741aecbb7a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1233_qNH_2.263_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.864286
+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  -2.4441816688 -0.8002730811  1.7105460455
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1234_qNH_2.263_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1234_qNH_2.263_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..73b1e20fd887a73546127c20616f4d862d3a34cc
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1234_qNH_2.263_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.910000
+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  -2.4956225820 -0.7986227538  1.6988758906
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1235_qNH_2.263_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1235_qNH_2.263_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cb1324d40ee0e69d4c0960e2af8cbb7a1f92044a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1235_qNH_2.263_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=1.955714
+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  -2.5470639393 -0.7965073840  1.6860226081
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1236_qNH_2.263_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1236_qNH_2.263_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..411ea8ff1b3dced3f4c9e213a255fe5a4a5804c1
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1236_qNH_2.263_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=2.001429
+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  -2.5984848792 -0.7939199682  1.6719712371
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1237_qNH_2.263_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1237_qNH_2.263_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d4e5947a63da0f3fb58b97fd7f4742c5f167387c
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1237_qNH_2.263_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=2.047143
+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  -2.6498643015 -0.7908531751  1.6567062806
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1238_qNH_2.263_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1238_qNH_2.263_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0df7c33e6020383cb10fd02566667c9e899f5721
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1238_qNH_2.263_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=2.092857
+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  -2.7011799142 -0.7872995540  1.6402118836
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1239_qNH_2.263_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1239_qNH_2.263_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b2aa294d322350b50579a273443941bcf9ec26cf
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1239_qNH_2.263_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=2.138571
+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  -2.7524093060 -0.7832513265  1.6224715953
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1240_qNH_2.263_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1240_qNH_2.263_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a6f76afe666fe1bd05a9e269866abb0efab558c8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1240_qNH_2.263_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=2.184286
+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  -2.8035286349 -0.7787004759  1.6034684879
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1241_qNH_2.263_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1241_qNH_2.263_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..126b15f870174471f01cc2db76f5adbad441ca17
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1241_qNH_2.263_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=2.230000
+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  -2.8545137014 -0.7736386575  1.5831847993
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1242_qNH_2.263_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1242_qNH_2.263_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bf666435604e66b37f9791b64beefc653597e9ed
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1242_qNH_2.263_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=2.275714
+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  -2.9053391141 -0.7680572286  1.5616022904
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1243_qNH_2.263_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1243_qNH_2.263_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7cbd354c2e6957b5b8c449634825b3c97cebe8f8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1243_qNH_2.263_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=2.321429
+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  -2.9559785276 -0.7619472485  1.5387018878
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1244_qNH_2.263_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1244_qNH_2.263_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..af6c36e3fc57b381837f4ac98fb09df191ad3729
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1244_qNH_2.263_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=2.367143
+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  -3.0064048814 -0.7552994188  1.5144640412
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1245_qNH_2.263_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1245_qNH_2.263_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..148838e0f3b68e57029f3a6c3835ca51a2df61c4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1245_qNH_2.263_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=2.412857
+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  -3.0565895653 -0.7481039645  1.4888681272
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1246_qNH_2.263_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1246_qNH_2.263_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..599b0d130128168fe0e4e7f050561ff6e24e8069
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1246_qNH_2.263_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=2.458571
+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  -3.1065032539 -0.7403509912  1.4618929268
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1247_qNH_2.263_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1247_qNH_2.263_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dd4ac313d33f623cd651fa1b2bbd173f7360433a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1247_qNH_2.263_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=2.504286
+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  -3.1561147142 -0.7320297103  1.4335157900
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1248_qNH_2.263_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1248_qNH_2.263_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bf528591325b2ed96dad61b9d898fbbe184a1ed8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1248_qNH_2.263_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.262857 q_oh=2.550000
+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  -3.2053921174 -0.7231293335  1.4037137096
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1249_qNH_2.300_qOH_0.950.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1249_qNH_2.300_qOH_0.950.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bda27fb5357bf13733d1b863ef389f72e9190396
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1249_qNH_2.300_qOH_0.950.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 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  -1.4179896573 -0.7553595737  1.7453136482
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1250_qNH_2.300_qOH_0.996.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1250_qNH_2.300_qOH_0.996.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5fc69738984bfe2e872bb14c68f7c92e91876116
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1250_qNH_2.300_qOH_0.996.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=0.995714
+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  -1.4665859365 -0.7620412813  1.7552558848
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1251_qNH_2.300_qOH_1.041.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1251_qNH_2.300_qOH_1.041.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0966f572702c300575fe9e5f5bff277daf58cf53
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1251_qNH_2.300_qOH_1.041.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.041429
+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  -1.5154524902 -0.7683500655  1.7642100797
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1252_qNH_2.300_qOH_1.087.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1252_qNH_2.300_qOH_1.087.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..00aedaf31e8fd131b96e828d9f0a8d6bc4440d06
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1252_qNH_2.300_qOH_1.087.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.087143
+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  -1.5645849074 -0.7742844361  1.7721730143
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1253_qNH_2.300_qOH_1.133.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1253_qNH_2.300_qOH_1.133.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ec15a48466c531922be51b416c444c034a48de19
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1253_qNH_2.300_qOH_1.133.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.132857
+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  -1.6139770491 -0.7798422771  1.7791402779
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1254_qNH_2.300_qOH_1.179.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1254_qNH_2.300_qOH_1.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..37dbb3b93dae8df6d92f65c3dc25c9b0884feb2a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1254_qNH_2.300_qOH_1.179.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.178571
+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  -1.6636215241 -0.7850210852  1.7851065060
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1255_qNH_2.300_qOH_1.224.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1255_qNH_2.300_qOH_1.224.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ab64bfcde14659ced73734158b49576820e49081
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1255_qNH_2.300_qOH_1.224.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.224286
+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  -1.7135093322 -0.7898177907  1.7900651422
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1256_qNH_2.300_qOH_1.270.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1256_qNH_2.300_qOH_1.270.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1a0c461c517bdb1c67b6449985c2cf1f79bee619
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1256_qNH_2.300_qOH_1.270.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.270000
+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  -1.7636304599 -0.7942289664  1.7940090935
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1257_qNH_2.300_qOH_1.316.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1257_qNH_2.300_qOH_1.316.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1c1d893cd798d33aeb7effb3dcf057bb10d03c8f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1257_qNH_2.300_qOH_1.316.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.315714
+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  -1.8139743570 -0.7982510061  1.7969305516
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1258_qNH_2.300_qOH_1.361.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1258_qNH_2.300_qOH_1.361.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e5f5e61318c06d4c42908f898ab698a0784ae55a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1258_qNH_2.300_qOH_1.361.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.361429
+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  -1.8645292219 -0.8018798866  1.7988211124
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1259_qNH_2.300_qOH_1.407.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1259_qNH_2.300_qOH_1.407.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fb985c7b7f8150df25ed0e9ec4859558bf2e8dcf
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1259_qNH_2.300_qOH_1.407.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.407143
+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  -1.9152826568 -0.8051114057  1.7996717754
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1260_qNH_2.300_qOH_1.453.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1260_qNH_2.300_qOH_1.453.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e7757802a81597448477ae3bed5f34e0c8908f04
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1260_qNH_2.300_qOH_1.453.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.452857
+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  -1.9662217871 -0.8079411527  1.7994732425
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1261_qNH_2.300_qOH_1.499.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1261_qNH_2.300_qOH_1.499.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..12252f60fc0a720ecd258a6252ea1b730201bc03
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1261_qNH_2.300_qOH_1.499.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.498571
+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  -2.0173329038 -0.8103644189  1.7982155596
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1262_qNH_2.300_qOH_1.544.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1262_qNH_2.300_qOH_1.544.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a304c0fe27800897de280cd22d97b5d921459723
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1262_qNH_2.300_qOH_1.544.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.544286
+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  -2.0686017017 -0.8123764059  1.7958884748
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1263_qNH_2.300_qOH_1.590.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1263_qNH_2.300_qOH_1.590.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7327c24e073140dfe6140a791ee9e4dc70262070
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1263_qNH_2.300_qOH_1.590.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.590000
+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  -2.1200133988 -0.8139719582  1.7924811995
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1264_qNH_2.300_qOH_1.636.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1264_qNH_2.300_qOH_1.636.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3b1774108add9427d22eebf8780b7bfdc14bb84d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1264_qNH_2.300_qOH_1.636.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.635714
+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  -2.1715524980 -0.8151458899  1.7879826473
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1265_qNH_2.300_qOH_1.681.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1265_qNH_2.300_qOH_1.681.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a6aaa4d6125e8febc4ef18e62d9c26fb84710ad4
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1265_qNH_2.300_qOH_1.681.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.681429
+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  -2.2232032637 -0.8158927772  1.7823813145
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1266_qNH_2.300_qOH_1.727.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1266_qNH_2.300_qOH_1.727.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5337466e1e081846bea6a65a795b471d1b78c22f
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1266_qNH_2.300_qOH_1.727.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.727143
+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  -2.2749491256 -0.8162069576  1.7756652803
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1267_qNH_2.300_qOH_1.773.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1267_qNH_2.300_qOH_1.773.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..52b4363e275c76d31b2b26988696440f598f07c8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1267_qNH_2.300_qOH_1.773.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.772857
+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  -2.3267729178 -0.8160826493  1.7678222660
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1268_qNH_2.300_qOH_1.819.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1268_qNH_2.300_qOH_1.819.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..84d9bf4a5629190b81845396cb219527c3e719f9
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1268_qNH_2.300_qOH_1.819.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.818571
+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  -2.3786572357 -0.8155138027  1.7588394566
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1269_qNH_2.300_qOH_1.864.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1269_qNH_2.300_qOH_1.864.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4505407856b71f52eba55f30f47caa3bc1657098
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1269_qNH_2.300_qOH_1.864.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.864286
+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  -2.4305839594 -0.8144943081  1.7487039179
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1270_qNH_2.300_qOH_1.910.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1270_qNH_2.300_qOH_1.910.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5fd041d752017666d87913daab0761f8d7b5aa92
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1270_qNH_2.300_qOH_1.910.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.910000
+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  -2.4825341346 -0.8130176985  1.7374018217
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1271_qNH_2.300_qOH_1.956.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1271_qNH_2.300_qOH_1.956.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8d5589e9a71ef9fc74b2d7862959f56b1203400d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1271_qNH_2.300_qOH_1.956.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=1.955714
+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  -2.5344886879 -0.8110774173  1.7249195185
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1272_qNH_2.300_qOH_2.001.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1272_qNH_2.300_qOH_2.001.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f1133b6ae5df65c6c5cc17f64f0e2a9e6251c89a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1272_qNH_2.300_qOH_2.001.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=2.001429
+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  -2.5864273537 -0.8086666101  1.7112422263
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1273_qNH_2.300_qOH_2.047.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1273_qNH_2.300_qOH_2.047.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..aba04fe956f089132ee6003d0421796e419cf12d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1273_qNH_2.300_qOH_2.047.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=2.047143
+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  -2.6383295088 -0.8057781839  1.6963552824
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1274_qNH_2.300_qOH_2.093.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1274_qNH_2.300_qOH_2.093.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e0babd03d7c327d099172b404da0783b80ae3161
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1274_qNH_2.300_qOH_2.093.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=2.092857
+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  -2.6901739339 -0.8024050158  1.6802430704
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1275_qNH_2.300_qOH_2.139.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1275_qNH_2.300_qOH_2.139.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9045b5b7ffdf363850ea86a59e9d8d8b74854472
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1275_qNH_2.300_qOH_2.139.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=2.138571
+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  -2.7419383370 -0.7985393574  1.6628896163
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1276_qNH_2.300_qOH_2.184.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1276_qNH_2.300_qOH_2.184.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..142dabff695dab6d8ffb6c8a32bfe9df586cbde0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1276_qNH_2.300_qOH_2.184.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=2.184286
+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  -2.7935999489 -0.7941734600  1.6442784690
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1277_qNH_2.300_qOH_2.230.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1277_qNH_2.300_qOH_2.230.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..805cde7364dbc47193c8427c1ddc69f49e42bd0d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1277_qNH_2.300_qOH_2.230.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=2.230000
+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  -2.8451351663 -0.7892993366  1.6243923434
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1278_qNH_2.300_qOH_2.276.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1278_qNH_2.300_qOH_2.276.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8b17bd2c22ce20642fe63fe7a64b4c804f0645d7
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1278_qNH_2.300_qOH_2.276.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=2.275714
+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  -2.8965194322 -0.7839086426  1.6032138348
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1279_qNH_2.300_qOH_2.321.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1279_qNH_2.300_qOH_2.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1a0d6706bf792620dcf8b432893e52658df655c2
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1279_qNH_2.300_qOH_2.321.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=2.321429
+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  -2.9477268779 -0.7779924372  1.5807241082
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1280_qNH_2.300_qOH_2.367.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1280_qNH_2.300_qOH_2.367.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..18735ed449411b49252c078a2b1f8bf3a9bd47ab
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1280_qNH_2.300_qOH_2.367.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=2.367143
+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  -2.9987312776 -0.7715418393  1.5569040901
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1281_qNH_2.300_qOH_2.413.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1281_qNH_2.300_qOH_2.413.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d21cc33418f10019a1bc76db00a45c6917a4d387
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1281_qNH_2.300_qOH_2.413.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=2.412857
+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  -3.0495053322 -0.7645474315  1.5317341110
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1282_qNH_2.300_qOH_2.459.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1282_qNH_2.300_qOH_2.459.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0e5caf90f32d5baa9599ae4d7b6b1b8c6b51577a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1282_qNH_2.300_qOH_2.459.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=2.458571
+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  -3.1000199548 -0.7569994981  1.5051933092
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1283_qNH_2.300_qOH_2.504.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1283_qNH_2.300_qOH_2.504.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..363834e6b28af48015330011deaac8232fe9507a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1283_qNH_2.300_qOH_2.504.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=2.504286
+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  -3.1502451045 -0.7488876084  1.4772597502
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1284_qNH_2.300_qOH_2.550.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1284_qNH_2.300_qOH_2.550.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..765203e9eefc45b0733d27191952cbfd771f248d
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/grid_1284_qNH_2.300_qOH_2.550.xyz
@@ -0,0 +1,12 @@
+10
+split=test sample_id=5 rxn=rxn1961 q_nh=2.300000 q_oh=2.550000
+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  -3.2001497871 -0.7402012719  1.4479111419
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/reference_product.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/reference_product.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f61cf1240cacde35ed4d327a72e35d33c86ba0a8
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/reference_product.xyz
@@ -0,0 +1,12 @@
+10
+Transition1x product
+C   1.4998320341  0.0921722203 -0.0531897061
+O   0.2522920966  0.3056666553 -0.7106258869
+C  -0.8786242008 -0.0155590614 -0.0694112852
+O  -0.6704853773 -0.5188881755  1.1617716551
+N  -2.0474610329  0.1220663190 -0.5342583656
+H   1.5671856403  0.6781290770  0.8678050041
+H   2.2537579536  0.4288616776 -0.7647144198
+H   1.6512058973 -0.9664593339  0.1763540059
+H  -2.0201442242  0.5145913959 -1.4706180096
+H  -1.5590393543 -0.7038651705  1.5032008886
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/reference_reactant.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/reference_reactant.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fa7952bfa680d6cec357c50feb2911f77e550ed0
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/reference_reactant.xyz
@@ -0,0 +1,12 @@
+10
+Transition1x reactant
+C   1.6064867973  0.1264655441 -0.1142389625
+O   0.2622519433  0.2762773037 -0.5604070425
+C  -0.6714345813 -0.1176431105  0.3303996921
+O  -0.4283974767 -0.5736380816  1.4264749289
+N  -1.9211426973  0.1023545638 -0.1743357778
+H   1.7919447422  0.7350623608  0.7747613788
+H   2.2255644798  0.4691894650 -0.9434410334
+H   1.8279632330 -0.9188669324  0.1179893911
+H  -2.0191667080  0.2578635514 -1.1647688150
+H  -2.6748507023 -0.3576297462  0.3085700572
diff --git a/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/reference_ts.xyz b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/reference_ts.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..60d7abf5224edda9acf88745d64868cae673a91a
--- /dev/null
+++ b/orca_wb97x_631gd_glycine_pt_nh_oh_scan_1285/xyz/reference_ts.xyz
@@ -0,0 +1,12 @@
+10
+Transition1x transition_state
+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  -1.9249455929 -0.4540922046  0.9051714540