diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/README.md b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..6d67fb99e3d188cd02c6be295d5731feecbe675e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/README.md
@@ -0,0 +1,28 @@
+# ORCA wB97X-D3/6-31G(d) Glycine Proton-Transfer Relaxed Scan
+
+This folder contains 579 ORCA analytical Hessian calculations for a 2D scan of
+glycine intramolecular proton transfer on **GFN2-xTB relaxed** geometries.
+
+- Source reaction: Transition1x `test` split, `sample_id=5`, `rxn1961`
+- Formula: `C2H5NO2`
+- Method: wB97X-D3
+- Basis: 6-31G(d)
+- ORCA version: 6.1.1
+- ORCA Freq route: `! wB97X-D3 6-31G(d) TightSCF Grid5 FinalGrid6 Freq`
+- ORCA EnGrad route: `! wB97X-D3 6-31G(d) TightSCF EnGrad`
+- Grid coordinates: `s = q_nh - q_oh`, `sigma = q_nh + q_oh` (Å)
+- Bond constraints during xTB relaxation: `q_nh = d(N4,H9)`, `q_oh = d(O3,H9)`
+- Geometry construction: GFN2-xTB constrained relaxation at each grid node; all other
+  degrees of freedom relax while the two O–H / N–H bond lengths are held fixed.
+- Geometry files: `xyz/*.xyz` in Angstrom
+- Targets: `h5/glycine_pt_relaxed.h5`
+- Diagnostics: `diagnostics/orca_vib_summary.csv`, optional `orca_vib_cache.npz`
+- Raw ORCA files: `raw/orca_outputs.tar.gz` containing `.out`, `.hess`, `.engrad`,
+  and `.inp` files from the Freq and EnGrad passes.
+
+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`.
+Scan descriptors are stored as `s`, `sigma`, `q_nh_angstrom`, `q_oh_angstrom`
+(relaxed bond lengths), plus target grid indices `i_s`, `i_sigma`.
+See `metadata.csv` for the per-geometry mapping.
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/diagnostics/orca_energies.csv b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/diagnostics/orca_energies.csv
new file mode 100644
index 0000000000000000000000000000000000000000..961e95bdbd9d725807de15ab94199bdfb24a6082
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/diagnostics/orca_energies.csv
@@ -0,0 +1,580 @@
+grid_id,i_s,i_sigma,s,sigma,q_nh_target,q_oh_target,q_nh,q_oh,xtb_energy_ev,xtb_converged,xyz_path,orca_terminated_normally,orca_scf_converged,orca_energy_hartree,orca_energy_relative_hartree,orca_energy_relative_kcalmol
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diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/diagnostics/stationary_points.json b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/diagnostics/stationary_points.json
new file mode 100644
index 0000000000000000000000000000000000000000..d1a2111b8bb6abd378df3322aac3cd48ec055b00
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/diagnostics/stationary_points.json
@@ -0,0 +1,20 @@
+{
+  "reactant": {
+    "q_nh": 1.0052107627392792,
+    "q_oh": 2.525047271189948,
+    "s": -1.5198365084506689,
+    "sigma": 3.5302580339292273
+  },
+  "product": {
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+    "q_oh": 0.9658311220504712,
+    "s": 1.3031507727112248,
+    "sigma": 3.234813016812167
+  },
+  "ts": {
+    "q_nh": 1.3348248354527743,
+    "q_oh": 1.324860251741224,
+    "s": 0.00996458371155029,
+    "sigma": 2.6596850871939983
+  }
+}
\ No newline at end of file
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/diagnostics/ts_xtb_saddle.json b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/diagnostics/ts_xtb_saddle.json
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index 0000000000000000000000000000000000000000..46499254ee00b54f5307a4bfc791aa2cc366225e
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+  "seed": "runs/glycine_pt_scan_n36/xyz/reference_ts.xyz",
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+  "s": 0.00996458371155029,
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+  "softest_mode_pt_alignment": 0.9619865914879778,
+  "fmax_reached": 0.00847284144152444
+}
\ No newline at end of file
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diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/raw/orca_outputs.tar.gz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/raw/orca_outputs.tar.gz
new file mode 100644
index 0000000000000000000000000000000000000000..6aab3e392d7af5bddc8dad82da92282079a8a14e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/raw/orca_outputs.tar.gz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e3b4fa14b53cdfd1dd6988b9d284192d59fa45e6521ed38d1522a5df01e650ca
+size 24182365
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/scan_metadata.json b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/scan_metadata.json
new file mode 100644
index 0000000000000000000000000000000000000000..a98c5c6cbf39cd4589503f282bfa812d5bccdcf2
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/scan_metadata.json
@@ -0,0 +1,63 @@
+{
+  "charge": 0,
+  "description": "GFN2-xTB constrained-relaxed 2D glycine proton-transfer scan in (s, sigma)",
+  "energy_ceiling_kcal": null,
+  "fmax": 0.1,
+  "h_atom": 9,
+  "max_steps": 300,
+  "multiplicity": 1,
+  "n_atom": 4,
+  "n_nodes_written": 579,
+  "n_s": 34,
+  "n_sigma": 25,
+  "n_skipped_placement": 0,
+  "n_skipped_q_bounds": 271,
+  "o_atom": 3,
+  "orca_engrad_route": "! wB97X-D3 6-31G(d) TightSCF EnGrad",
+  "orca_freq_route": "! wB97X-D3 6-31G(d) TightSCF Grid5 FinalGrid6 Freq",
+  "product_xyz": "/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_n36/xyz/reference_product.xyz",
+  "q_bounds": [
+    0.85,
+    2.75
+  ],
+  "reactant_xyz": "/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_n36/xyz/reference_reactant.xyz",
+  "references": [
+    {
+      "converged": true,
+      "energy_ev": -487.1356265076903,
+      "label": "reactant",
+      "q_nh": 1.005210762796859,
+      "q_oh": 2.5250472712227414,
+      "s": -1.5198365084258825,
+      "sigma": 3.5302580340196004
+    },
+    {
+      "converged": true,
+      "energy_ev": -486.56487517562977,
+      "label": "ts",
+      "q_nh": 2.2682526586060874,
+      "q_oh": 0.9672372245950958,
+      "s": 1.3010154340109916,
+      "sigma": 3.235489883201183
+    },
+    {
+      "converged": true,
+      "energy_ev": -486.5660247818939,
+      "label": "product",
+      "q_nh": 2.2689818947481313,
+      "q_oh": 0.9658311220383046,
+      "s": 1.3031507727098268,
+      "sigma": 3.2348130167864357
+    }
+  ],
+  "s_range": [
+    -2.16,
+    1.8
+  ],
+  "sigma_range": [
+    2.4,
+    4.1
+  ],
+  "ts_xyz": "/lustre/fs12/portfolios/nvr/projects/nvr_qualg_lmbm/users/anburger/hip/runs/glycine_pt_scan_n36/xyz/reference_ts.xyz",
+  "xtb_method": "GFN2-xTB"
+}
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/summary.json b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/summary.json
new file mode 100644
index 0000000000000000000000000000000000000000..c8c2912148b93c02271d6ccd26d5dfd156784454
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/summary.json
@@ -0,0 +1,62 @@
+{
+  "dataset": "orca_wb97x_d3_631gd_glycine_pt_relaxed_579",
+  "num_samples": 579,
+  "atom_counts": {
+    "min": 10,
+    "max": 10
+  },
+  "source": {
+    "transition1x_split": "test",
+    "transition1x_sample_id": 5,
+    "rxn": "rxn1961",
+    "formula": "C2H5NO2"
+  },
+  "method": "wB97X-D3",
+  "basis": "6-31G(d)",
+  "orca_version": "6.1.1",
+  "orca_freq_route": "! wB97X-D3 6-31G(d) TightSCF Grid5 FinalGrid6 Freq",
+  "orca_engrad_route": "! wB97X-D3 6-31G(d) TightSCF EnGrad",
+  "geometry_source": "GFN2-xTB constrained relaxation",
+  "scan_coordinates": {
+    "s": {
+      "description": "q_nh - q_oh reaction coordinate (\u00c5)"
+    },
+    "sigma": {
+      "description": "q_nh + q_oh donor-acceptor compression (\u00c5)"
+    },
+    "q_nh_angstrom": {
+      "atoms": [
+        4,
+        9
+      ],
+      "description": "Relaxed N4-H9 distance"
+    },
+    "q_oh_angstrom": {
+      "atoms": [
+        3,
+        9
+      ],
+      "description": "Relaxed O3-H9 distance"
+    }
+  },
+  "h5_datasets": [
+    "atomic_numbers",
+    "symbols",
+    "coordinates_bohr",
+    "energy_hartree",
+    "gradient_hartree_per_bohr",
+    "forces_hartree_per_bohr",
+    "hessian_hartree_per_bohr2",
+    "grid_id",
+    "i_s",
+    "i_sigma",
+    "s",
+    "sigma",
+    "q_nh_target_angstrom",
+    "q_oh_target_angstrom",
+    "q_nh_angstrom",
+    "q_oh_angstrom",
+    "xtb_energy_ev",
+    "xtb_converged"
+  ]
+}
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0000_s_-1.800_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0000_s_-1.800_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..eca96474cc0f28e9ff6e74d296c1e1a2988786a8
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0000_s_-1.800_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.800000 sigma=3.533333 q_nh=0.866667 q_oh=2.666667
+C   1.5057607665  0.1090479949 -0.1004049055
+O   0.2060905745  0.2662226618 -0.6417939878
+C  -0.7958943530 -0.1126273258  0.1914781846
+O  -0.6014107417 -0.5365284910  1.3009651738
+N  -1.9799894572  0.0799299902 -0.4604530658
+H   1.5961222951  0.6782266626  0.8256645770
+H   2.2074280142  0.4774645287 -0.8428234114
+H   1.6975626921 -0.9435189878  0.1128397891
+H  -1.8872674622  0.4490248704 -1.3935499911
+H  -2.7800217429 -0.0774064960 -0.1666765435
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0001_s_-1.800_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0001_s_-1.800_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..46a253b41bc5877e805db89d24f379f0b506baa1
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0001_s_-1.800_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.800000 sigma=3.604167 q_nh=0.902083 q_oh=2.702083
+C   1.5041889407  0.1090060308 -0.1004752904
+O   0.2044496758  0.2660075884 -0.6413444664
+C  -0.7979822328 -0.1133572417  0.1930463830
+O  -0.5993984784 -0.5368635848  1.3020915717
+N  -1.9779119260  0.0816830674 -0.4647420659
+H   1.5951059135  0.6781456569  0.8254637224
+H   2.2056760168  0.4774254114 -0.8429881684
+H   1.6964529776 -0.9433975682  0.1127367382
+H  -1.8813049436  0.4506448658 -1.3969581103
+H  -2.8164528594 -0.0771737403 -0.1725641368
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0002_s_-1.800_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0002_s_-1.800_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bfe5a2876100e3146c6762bc192176d7006a83a4
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0002_s_-1.800_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.800000 sigma=3.675000 q_nh=0.937500 q_oh=2.737500
+C   1.5026947640  0.1089430798 -0.1004838739
+O   0.2029443531  0.2658262204 -0.6409654564
+C  -0.7999821573 -0.1140312802  0.1944827234
+O  -0.5976093928 -0.5371561483  1.3030893974
+N  -1.9758866451  0.0833416461 -0.4687850500
+H   1.5941975357  0.6780710799  0.8252979353
+H   2.2040033569  0.4773533968 -0.8430608571
+H   1.6954530067 -0.9432928608  0.1126516706
+H  -1.8756464190  0.4521825308 -1.4001951150
+H  -2.8528782372 -0.0768380694 -0.1787256909
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0003_s_-1.680_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0003_s_-1.680_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1cb7cb292e0fb35cfd4325bfafed61c35745f996
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0003_s_-1.680_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.680000 sigma=3.391667 q_nh=0.855833 q_oh=2.535833
+C   1.5180140918  0.1070637182 -0.0938325397
+O   0.2266461886  0.2768178272 -0.6620675297
+C  -0.7747557773 -0.1013003723  0.1673455564
+O  -0.5902791499 -0.5260652883  1.2783978107
+N  -1.9859535954  0.0667210792 -0.4276873136
+H   1.5854063291  0.6705615193  0.8398272822
+H   2.2282151131  0.4746095882 -0.8295762784
+H   1.6848320629 -0.9501817674  0.1262964326
+H  -1.9768544749  0.4325506892 -1.3657035610
+H  -2.7218318614 -0.1269911092 -0.0360121452
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0004_s_-1.680_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0004_s_-1.680_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3cd68bc274b033aec3cb83fdba12a9d017378476
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0004_s_-1.680_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.680000 sigma=3.462500 q_nh=0.891250 q_oh=2.571250
+C   1.5153437556  0.1086022806 -0.0981149821
+O   0.2157706205  0.2669850395 -0.6418337990
+C  -0.7853029358 -0.1103788755  0.1874546563
+O  -0.6126466668 -0.5359360040  1.2980945513
+N  -1.9788638860  0.0707569678 -0.4362042357
+H   1.6002168410  0.6766579654  0.8292076334
+H   2.2196141530  0.4770952974 -0.8395179429
+H   1.7019103166 -0.9447743439  0.1162686825
+H  -1.9592340472  0.4367109469 -1.3721803747
+H  -2.7604421410 -0.1212453678 -0.0533242735
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0005_s_-1.680_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0005_s_-1.680_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a37516978315face19aaf3b46bd708a2a156fbb2
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0005_s_-1.680_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.680000 sigma=3.533333 q_nh=0.926667 q_oh=2.606667
+C   1.5132835961  0.1086099150 -0.0983773553
+O   0.2136968530  0.2668102343 -0.6415386909
+C  -0.7873765894 -0.1112405789  0.1893988690
+O  -0.6094765180 -0.5363090798  1.2994857520
+N  -1.9769154574  0.0724225443 -0.4400863533
+H   1.5985685477  0.6764732570  0.8289160742
+H   2.2173555872  0.4771032351 -0.8398333699
+H   1.7001141361 -0.9445953833  0.1161468148
+H  -1.9532400631  0.4382792813 -1.3755502890
+H  -2.7973162509 -0.1224460178 -0.0557949496
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0006_s_-1.680_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0006_s_-1.680_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5a328265c7b59fa31f493ae988663e855c5c056c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0006_s_-1.680_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
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+H   2.2152160945  0.4770816214 -0.8400493925
+H   1.6983694131 -0.9444493301  0.1160774722
+H  -1.9475801921  0.4397645877 -1.3787542366
+H  -2.8341571863 -0.1235540729 -0.0585172934
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0007_s_-1.680_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0007_s_-1.680_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..03cb9dbec88f8135bcab70cf139a471425ef09e8
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0007_s_-1.680_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.680000 sigma=3.675000 q_nh=0.997500 q_oh=2.677500
+C   1.5094705035  0.1085576761 -0.0986997102
+O   0.2100653166  0.2666119697 -0.6412578618
+C  -0.7911422083 -0.1127260952  0.1927356830
+O  -0.6036192447 -0.5368318668  1.3016792535
+N  -1.9730875495  0.0755062408 -0.4471811278
+H   1.5954184929  0.6760574950  0.8285347932
+H   2.2131978614  0.4770324228 -0.8401713260
+H   1.6966699501 -0.9443383829  0.1160600194
+H  -1.9422518972  0.4411685447 -1.3817943697
+H  -2.8709719302 -0.1245777169 -0.0614658472
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0008_s_-1.680_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0008_s_-1.680_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9d4e3dadd40fa8c85fdb90245ed5b5345a942490
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0008_s_-1.680_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.680000 sigma=3.745833 q_nh=1.032917 q_oh=2.712917
+C   1.5083779046  0.1085873656 -0.0988842025
+O   0.2078610609  0.2650093342 -0.6384897198
+C  -0.7950536858 -0.1148272193  0.1969728474
+O  -0.6094760468 -0.5394860239  1.3069732821
+N  -1.9719674062  0.0768959166 -0.4501108372
+H   1.6009950311  0.6780335073  0.8265819708
+H   2.2086576029  0.4774009977 -0.8423137814
+H   1.7025009724 -0.9434917487  0.1137643003
+H  -1.9347609704  0.4427785870 -1.3845802326
+H  -2.9105958777 -0.1237976013 -0.0685148128
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0009_s_-1.680_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0009_s_-1.680_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..853199711ac0ef31414129d15254755975381024
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0009_s_-1.680_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.680000 sigma=3.816667 q_nh=1.068333 q_oh=2.748333
+C   1.5066021317  0.1085217407 -0.0989282196
+O   0.2062571389  0.2649787115 -0.6384835383
+C  -0.7967530735 -0.1154531414  0.1983630458
+O  -0.6069904641 -0.5396552126  1.3077831146
+N  -1.9701003983  0.0782439805 -0.4531327525
+H   1.5996300923  0.6779439057  0.8264469208
+H   2.2068529289  0.4772858263 -0.8422734279
+H   1.7010090669 -0.9434563038  0.1136727131
+H  -1.9298548003  0.4440032381 -1.3872215080
+H  -2.9473212191 -0.1245981649 -0.0720414088
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0010_s_-1.560_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0010_s_-1.560_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ccf31df38ae89b5ad0978c62e914159c63dfe9dd
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0010_s_-1.560_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.560000 sigma=3.320833 q_nh=0.880417 q_oh=2.440417
+C   1.5274832315  0.1059288655 -0.0896718805
+O   0.2385127048  0.2779921108 -0.6627226211
+C  -0.7641949186 -0.0975901359  0.1597560175
+O  -0.6028177642 -0.5246724866  1.2730785895
+N  -1.9821447766  0.0610160811 -0.4115331164
+H   1.5947739224  0.6695949379  0.8438691202
+H   2.2395909210  0.4728241921 -0.8235843504
+H   1.6941503483 -0.9514479267  0.1297652860
+H  -2.0431745782  0.4216143691 -1.3473744825
+H  -2.6900749323 -0.1637604450  0.0611654245
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0011_s_-1.560_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0011_s_-1.560_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6db2d42a5ef7417118b8a74e950579394f980448
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0011_s_-1.560_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.560000 sigma=3.391667 q_nh=0.915833 q_oh=2.475833
+C   1.5252878346  0.1059135016 -0.0899214396
+O   0.2359718602  0.2775622811 -0.6620077830
+C  -0.7666673142 -0.0987858640  0.1624456517
+O  -0.5993234447 -0.5253883186  1.2753461043
+N  -1.9805947105  0.0628126406 -0.4157087913
+H   1.5932462431  0.6695791267  0.8436898616
+H   2.2363834775  0.4731057665 -0.8246772783
+H   1.6925644864 -0.9514492019  0.1296139975
+H  -2.0368642405  0.4234892992 -1.3514407584
+H  -2.7274895169 -0.1663356792  0.0621927480
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0012_s_-1.560_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0012_s_-1.560_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d478ac51e82d7c2e2eb24acee29988ca2a9fad17
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0012_s_-1.560_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.560000 sigma=3.462500 q_nh=0.951250 q_oh=2.511250
+C   1.5232286417  0.1058967191 -0.0901508817
+O   0.2336027189  0.2771792649 -0.6613814306
+C  -0.7690304594 -0.0999107314  0.1649704860
+O  -0.5961449547 -0.5260587964  1.2774609776
+N  -1.9790419155  0.0645218548 -0.4196608869
+H   1.5918156802  0.6695595665  0.8435425816
+H   2.2333938502  0.4733669228 -0.8256919916
+H   1.6910814389 -0.9514625420  0.1294895209
+H  -2.0308186896  0.4252730582 -1.3553037426
+H  -2.7649111269 -0.1687834931  0.0628893615
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0013_s_-1.560_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0013_s_-1.560_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..848b3e106fb90e7680ef41d647c52df35f09dbdd
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0013_s_-1.560_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.560000 sigma=3.533333 q_nh=0.986667 q_oh=2.546667
+C   1.5232801698  0.1081716398 -0.0960103815
+O   0.2229541612  0.2662253194 -0.6394378375
+C  -0.7814197173 -0.1102404474  0.1873913784
+O  -0.6267570193 -0.5379585584  1.3002858468
+N  -1.9745246649  0.0677518002 -0.4252673143
+H   1.6111847749  0.6766135496  0.8307109742
+H   2.2272362001  0.4767326593 -0.8376107276
+H   1.7132971132 -0.9446237141  0.1178215330
+H  -2.0098933968  0.4290992264 -1.3603371104
+H  -2.8106289983 -0.1629842532  0.0450533741
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0014_s_-1.560_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0014_s_-1.560_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e1cc8a3ae9a62cf155011d020e6a91a36de320f3
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0014_s_-1.560_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.560000 sigma=3.604167 q_nh=1.022083 q_oh=2.582083
+C   1.5210002216  0.1081896056 -0.0963337659
+O   0.2207500004  0.2660961655 -0.6392780894
+C  -0.7833137321 -0.1111728968  0.1895710682
+O  -0.6232669978 -0.5384148234  1.3019259832
+N  -1.9726030735  0.0692737588 -0.4284222635
+H   1.6092567694  0.6764939470  0.8303727998
+H   2.2247711033  0.4767365197 -0.8379545558
+H   1.7112049246 -0.9444904369  0.1176009336
+H  -2.0043688501  0.4304543647 -1.3633782409
+H  -2.8476176845 -0.1651863119  0.0448982027
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0015_s_-1.560_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0015_s_-1.560_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..419de5614bbc0e2c84c917ec73fd964619afa4bc
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0015_s_-1.560_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.560000 sigma=3.675000 q_nh=1.057500 q_oh=2.617500
+C   1.5188228860  0.1081854910 -0.0965907286
+O   0.2187059041  0.2659988886 -0.6391883374
+C  -0.7851034166 -0.1120385291  0.1915837266
+O  -0.6199794483 -0.5388086828  1.3033901041
+N  -1.9707041693  0.0707213550 -0.4313897365
+H   1.6074310949  0.6763770401  0.8300831106
+H   2.2224024267  0.4767153847 -0.8382201857
+H   1.7092218604 -0.9443820432  0.1174121228
+H  -1.9991295496  0.4317361855 -1.3662561106
+H  -2.8845912113 -0.1672892719  0.0444964866
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0016_s_-1.560_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0016_s_-1.560_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7c55d00dd9193ffb5521ba71a7bcfaf356c99960
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0016_s_-1.560_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.560000 sigma=3.745833 q_nh=1.092917 q_oh=2.652917
+C   1.5167462610  0.1081594528 -0.0967815244
+O   0.2168148531  0.2659324319 -0.6391624739
+C  -0.7867967233 -0.1128392295  0.1934340772
+O  -0.6168781815 -0.5391403879  1.3046806396
+N  -1.9688407763  0.0720920858 -0.4341761391
+H   1.6057045484  0.6762633168  0.8298392496
+H   2.2201285476  0.4766693862 -0.8384092900
+H   1.7073434180 -0.9442973953  0.1172527805
+H  -1.9941629299  0.4329480510 -1.3689759029
+H  -2.9215567558 -0.1693004529  0.0438706094
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0017_s_-1.560_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0017_s_-1.560_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3dc3bd5a070790646560882ced899379c978b69e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0017_s_-1.560_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.560000 sigma=3.816667 q_nh=1.128333 q_oh=2.688333
+C   1.5147714626  0.1081116443 -0.0969061190
+O   0.2150710428  0.2658940282 -0.6391911349
+C  -0.7884023228 -0.1135775033  0.1951280108
+O  -0.6139572050 -0.5394125078  1.3058037181
+N  -1.9670274841  0.0733842088 -0.4367873335
+H   1.6040806180  0.6761558992  0.8296371502
+H   2.2179472028  0.4765995404 -0.8385262675
+H   1.7055723351 -0.9442353422  0.1171182334
+H  -1.9894549441  0.4340936356 -1.3715437119
+H  -2.9585255283 -0.1712261246  0.0430391812
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0018_s_-1.560_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0018_s_-1.560_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a4371d8e073b3f6117e696395909e78a82b7df39
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0018_s_-1.560_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.560000 sigma=3.887500 q_nh=1.163750 q_oh=2.723750
+C   1.5129025339  0.1080423754 -0.0969646270
+O   0.2134716470  0.2658795757 -0.6392619079
+C  -0.7899271490 -0.1142578072  0.1966764117
+O  -0.6112142177 -0.5396295323  1.3067693783
+N  -1.9652747547  0.0745974073 -0.4392306294
+H   1.6025605661  0.6760594111  0.8294726118
+H   2.2158538223  0.4765086934 -0.8385803925
+H   1.7039099914 -0.9441958420  0.1170027837
+H  -1.9849941322  0.4351772319 -1.3739676149
+H  -2.9955059831 -0.1730706210  0.0420158827
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0019_s_-1.440_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0019_s_-1.440_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1e1cd07b4b224784d03b73354ae914683fb06e1e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0019_s_-1.440_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.179167 q_nh=0.869583 q_oh=2.309583
+C   1.5414140615  0.1049127743 -0.0852521553
+O   0.2548013065  0.2794851194 -0.6634556928
+C  -0.7511314621 -0.0921527259  0.1481270679
+O  -0.6213517812 -0.5220786811  1.2637014698
+N  -1.9786336945  0.0554949452 -0.3959073702
+H   1.6068760435  0.6689757166  0.8480251772
+H   2.2569733680  0.4709590084 -0.8167411413
+H   1.7064145789 -0.9528108421  0.1332399696
+H  -2.1110993587  0.4092855655 -1.3256286308
+H  -2.6140376561 -0.1921025565  0.1436595355
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0020_s_-1.440_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0020_s_-1.440_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..15f09eb25ffaeab78531e4786d0beabc3d18bf02
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0020_s_-1.440_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.250000 q_nh=0.905000 q_oh=2.345000
+C   1.5387217984  0.1048962738 -0.0855648804
+O   0.2517473576  0.2789946767 -0.6626851501
+C  -0.7538065805 -0.0935750220  0.1513615686
+O  -0.6167555944 -0.5229997460  1.2666413629
+N  -1.9772526972  0.0573371522 -0.4001139139
+H   1.6048847081  0.6689514836  0.8477899982
+H   2.2529470794  0.4712920743 -0.8180469397
+H   1.7043305078 -0.9528096890  0.1330340556
+H  -2.1043396717  0.4113032101 -1.3300735044
+H  -2.6515269815 -0.1959336975  0.1478213586
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0021_s_-1.440_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0021_s_-1.440_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f493eb48c85de6711e6a4c138c3e8738d4d70d21
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0021_s_-1.440_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.320833 q_nh=0.940417 q_oh=2.380417
+C   1.5361885914  0.1048817561 -0.0858624800
+O   0.2488595417  0.2785342775 -0.6619660550
+C  -0.7563979878 -0.0949245499  0.1544185964
+O  -0.6125378242 -0.5238612420  1.2693800177
+N  -1.9758819708  0.0590925902 -0.4041028526
+H   1.6030697096  0.6689341434  0.8475717955
+H   2.2492142465  0.4716012579 -0.8192638972
+H   1.7024366691 -0.9528088795  0.1328422303
+H  -2.0978660246  0.4132301117 -1.3343102231
+H  -2.6890482594 -0.1996270678  0.1516322288
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0022_s_-1.440_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0022_s_-1.440_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..92bb7905ccceedd51d618acd4fce8f04e09ba62e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0022_s_-1.440_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.391667 q_nh=0.975833 q_oh=2.415833
+C   1.5338019789  0.1048685462 -0.0861449578
+O   0.2461340383  0.2781088587 -0.6613099053
+C  -0.7589027159 -0.0962051326  0.1573096092
+O  -0.6086654567 -0.5246640014  1.2719248236
+N  -1.9745160525  0.0607607969 -0.4078753815
+H   1.6013987942  0.6689198917  0.8473731565
+H   2.2457427933  0.4718891092 -0.8203995347
+H   1.7006975614 -0.9528110402  0.1326673628
+H  -2.0916485203  0.4150657134 -1.3383349513
+H  -2.7265970354 -0.2031905225  0.1551118023
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0023_s_-1.440_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0023_s_-1.440_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d532641c008a5244d31faf34a569bbfa09a42ca9
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0023_s_-1.440_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.462500 q_nh=1.011250 q_oh=2.451250
+C   1.5315512316  0.1048556321 -0.0864112377
+O   0.2435670167  0.2777230742 -0.6607276055
+C  -0.7613186392 -0.0974179036  0.1600388910
+O  -0.6051078427 -0.5254112568  1.2742890149
+N  -1.9731556745  0.0623433829 -0.4114384271
+H   1.5998502642  0.6689057666  0.8471974404
+H   2.2425061390  0.4721566081 -0.8214579654
+H   1.6990888752 -0.9528187071  0.1325126127
+H  -2.0856722006  0.4168114020 -1.3421505095
+H  -2.7641663575 -0.2066322597  0.1582814687
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0024_s_-1.440_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0024_s_-1.440_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..22006b407d95b4a73a477336380cfb8007b6bc4f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0024_s_-1.440_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.533333 q_nh=1.046667 q_oh=2.486667
+C   1.5294275238  0.1048422727 -0.0866605940
+O   0.2411526011  0.2773787985 -0.6602236144
+C  -0.7636470364 -0.0985649234  0.1626124300
+O  -0.6018389535 -0.5261066076  1.2764853643
+N  -1.9718042109  0.0638432665 -0.4148018422
+H   1.5984108017  0.6688898171  0.8470470606
+H   2.2394850578  0.4724047543 -0.8224432016
+H   1.6975956173 -0.9528335551  0.1323802999
+H  -2.0799284634  0.4184699928 -1.3457638546
+H  -2.8017506564 -0.2099593714  0.1611600594
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0025_s_-1.440_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0025_s_-1.440_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2aa072400c7c07e803c1cb23d41c59526b92ded2
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0025_s_-1.440_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.604167 q_nh=1.082083 q_oh=2.522083
+C   1.5295656125  0.1074860978 -0.0934542369
+O   0.2307741936  0.2676593866 -0.6414660680
+C  -0.7760572114 -0.1079745286  0.1828870495
+O  -0.6301890208 -0.5369673867  1.2965116460
+N  -1.9701016365  0.0667737688 -0.4174594481
+H   1.6163667255  0.6744243126  0.8342380601
+H   2.2371576890  0.4752578982 -0.8322296716
+H   1.7183238105 -0.9452006854  0.1218285512
+H  -2.0568616763  0.4215347751 -1.3497639651
+H  -2.8511960317 -0.2066278594  0.1480744493
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0026_s_-1.440_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0026_s_-1.440_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3d3ef9ea3235f45479e7efcd02e0afacbdc7be26
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0026_s_-1.440_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.675000 q_nh=1.117500 q_oh=2.557500
+C   1.5271735846  0.1053203494 -0.0882302951
+O   0.2359771847  0.2751919384 -0.6557193576
+C  -0.7698560968 -0.1018976683  0.1700845410
+O  -0.5995682541 -0.5282561469  1.2817958761
+N  -1.9695963799  0.0666449382 -0.4206575620
+H   1.5967433915  0.6693590413  0.8451616893
+H   2.2360999179  0.4737190710 -0.8263345230
+H   1.6963127080 -0.9520114883  0.1309468528
+H  -2.0667418092  0.4218411913 -1.3528055235
+H  -2.8787909570 -0.2156814664  0.1645460429
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0027_s_-1.440_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0027_s_-1.440_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..55fde22718576027be22dfde2cbe404e32f3c51b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0027_s_-1.440_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.745833 q_nh=1.152917 q_oh=2.592917
+C   1.5255003014  0.1053498937 -0.0885358302
+O   0.2340073191  0.2749080529 -0.6552871631
+C  -0.7718906510 -0.1029214645  0.1723888497
+O  -0.5971800621 -0.5288988028  1.2837326726
+N  -1.9682093949  0.0679156163 -0.4234073129
+H   1.5954140904  0.6693186406  0.8449802530
+H   2.2337608215  0.4739826369 -0.8272721193
+H   1.6949510809 -0.9519891173  0.1308273702
+H  -2.0615837641  0.4232469172 -1.3558466332
+H  -2.9164054554 -0.2186609425  0.1665205686
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0028_s_-1.440_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0028_s_-1.440_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3c53339a4c73d2efd0b25de49e8b9b160800b1f9
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0028_s_-1.440_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.816667 q_nh=1.188333 q_oh=2.628333
+C   1.5239212760  0.1053817781 -0.0888353779
+O   0.2321572300  0.2746625980 -0.6549288306
+C  -0.7738284277 -0.1038943070  0.1745778352
+O  -0.5950175309 -0.5295118993  1.2855651817
+N  -1.9668253627  0.0691127001 -0.4259832443
+H   1.5941660039  0.6692685462  0.8448185715
+H   2.2315869784  0.4742319550 -0.8281552112
+H   1.6936732868 -0.9519672604  0.1307317460
+H  -2.0566586325  0.4245738813 -1.3587090411
+H  -2.9540183299 -0.2215403051  0.1682447984
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0029_s_-1.440_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0029_s_-1.440_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8b3dffea5b7c34ca94dcb3c20e8d61ca6e9e87be
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0029_s_-1.440_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.887500 q_nh=1.223750 q_oh=2.663750
+C   1.5215047829  0.1075019103 -0.0945510733
+O   0.2230295471  0.2670211593 -0.6406391050
+C  -0.7827458577 -0.1117485721  0.1916943094
+O  -0.6179125740 -0.5389186817  1.3031772334
+N  -1.9629919685  0.0720439139 -0.4270195540
+H   1.6089918508  0.6742919537  0.8328528671
+H   2.2275519261  0.4754855581 -0.8341224342
+H   1.7104376251 -0.9448751321  0.1207061204
+H  -2.0374840566  0.4260774327 -1.3603113868
+H  -2.9998154765 -0.2183741699  0.1545459430
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0030_s_-1.440_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0030_s_-1.440_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c7486a403dbbeb426ed7889ec2bac1557d71f27f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0030_s_-1.440_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=3.958333 q_nh=1.259167 q_oh=2.699167
+C   1.5197034141  0.1074577459 -0.0946781937
+O   0.2214372195  0.2669505527 -0.6406155079
+C  -0.7841750360 -0.1125316561  0.1934937271
+O  -0.6152431877 -0.5392577437  1.3044358097
+N  -1.9613234555  0.0731602240 -0.4290252839
+H   1.6073970897  0.6742616760  0.8326089507
+H   2.2253497149  0.4754809614 -0.8344141470
+H   1.7087179283 -0.9448395487  0.1204965703
+H  -2.0332226381  0.4270636794 -1.3625753069
+H  -3.0369593056 -0.2211076087  0.1557094583
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0031_s_-1.440_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0031_s_-1.440_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..15ee6c5b2fe7020384f82ad64cbc26e1993a2cb3
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0031_s_-1.440_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.440000 sigma=4.029167 q_nh=1.294583 q_oh=2.734583
+C   1.5179893005  0.1073963189 -0.0947509606
+O   0.2199673579  0.2669081817 -0.6406425775
+C  -0.7855211529 -0.1132575283  0.1951508780
+O  -0.6127312128 -0.5395451064  1.3055485709
+N  -1.9597161422  0.0741952271 -0.4308911526
+H   1.6059027227  0.6742383652  0.8323978878
+H   2.2232226876  0.4754570604 -0.8346496246
+H   1.7070994343 -0.9448206548  0.1203063947
+H  -2.0291572795  0.4279978556 -1.3647022638
+H  -3.0741148700 -0.2237675235  0.1567139366
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0032_s_-1.320_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0032_s_-1.320_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d76279bc5664a0c3f90a5a78c0d2472a1326c537
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0032_s_-1.320_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.037500 q_nh=0.858750 q_oh=2.178750
+C   1.5549445630  0.1036923512 -0.0803202974
+O   0.2745570467  0.2833349148 -0.6691214929
+C  -0.7332646822 -0.0849802066  0.1329387428
+O  -0.6399001804 -0.5180135863  1.2510342186
+N  -1.9701946724  0.0512969207 -0.3832091826
+H   1.6172623372  0.6675637302  0.8528649844
+H   2.2738604612  0.4679231359 -0.8069359147
+H   1.7162408991 -0.9542732913  0.1375033676
+H  -2.1796423014  0.3952094391 -1.2998303014
+H  -2.5302326123 -0.2143050103  0.2111515520
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0033_s_-1.320_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0033_s_-1.320_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..61c2d5567d3de19b4813289775d216c664712266
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0033_s_-1.320_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.108333 q_nh=0.894167 q_oh=2.214167
+C   1.5523370428  0.1036704815 -0.0806479904
+O   0.2702207573  0.2821970289 -0.6670807150
+C  -0.7374565356 -0.0869004822  0.1371332979
+O  -0.6342883340 -0.5194557773  1.2553129940
+N  -1.9702720123  0.0532104342 -0.3876943216
+H   1.6149932078  0.6680552244  0.8527731698
+H   2.2691236109  0.4688825101 -0.8098161734
+H   1.7140912379 -0.9547673024  0.1370698503
+H  -2.1703171191  0.3980288765 -1.3059086150
+H  -2.5678369477 -0.2195233524  0.2189904926
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0034_s_-1.320_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0034_s_-1.320_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ffffce4ea862bc66a0bbefc5f6addeb789d37b06
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0034_s_-1.320_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.179167 q_nh=0.929583 q_oh=2.249583
+C   1.5491884578  0.1036321235 -0.0809612690
+O   0.2665234473  0.2815705815 -0.6660995429
+C  -0.7404360010 -0.0885109036  0.1407797810
+O  -0.6288554484 -0.5206520488  1.2590618103
+N  -1.9692275780  0.0551108885 -0.3920571067
+H   1.6129981976  0.6680814308  0.8525638326
+H   2.2645565416  0.4692317860 -0.8112378972
+H   1.7120145130 -0.9548087297  0.1368384525
+H  -2.1636059612  0.4002799440 -1.3109729150
+H  -2.6050272312 -0.2243769954  0.2258186872
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0035_s_-1.320_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0035_s_-1.320_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9b27798519124d3811bbe080f720c41d09bd666c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0035_s_-1.320_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.250000 q_nh=0.965000 q_oh=2.285000
+C   1.5472656339  0.1037640254 -0.0815644798
+O   0.2629232135  0.2802962652 -0.6635686651
+C  -0.7450077098 -0.0903158024  0.1446719818
+O  -0.6249740088 -0.5218000820  1.2622503661
+N  -1.9698511320  0.0567087160 -0.3957365108
+H   1.6120243014  0.6683275320  0.8519775015
+H   2.2618173522  0.4699858246 -0.8135190525
+H   1.7112426361 -0.9546632558  0.1363309375
+H  -2.1553896872  0.4028822549 -1.3166530772
+H  -2.6438795779 -0.2293151456  0.2328340922
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0036_s_-1.320_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0036_s_-1.320_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..97ceba060df9044cf3eec3973f73d68a8cc9471d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0036_s_-1.320_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.320833 q_nh=1.000417 q_oh=2.320417
+C   1.5443658033  0.1037158960 -0.0818203326
+O   0.2598439116  0.2799257039 -0.6631101565
+C  -0.7473926222 -0.0917001294  0.1478336109
+O  -0.6202892906 -0.5227632088  1.2653526561
+N  -1.9683807643  0.0584255311 -0.3995936136
+H   1.6101473233  0.6682818709  0.8518071493
+H   2.2576418767  0.4701875588 -0.8145280338
+H   1.7092454775 -0.9546710340  0.1361681144
+H  -2.1494781793  0.4047326321 -1.3207982950
+H  -2.6810920469 -0.2338254436  0.2387366254
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0037_s_-1.320_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0037_s_-1.320_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c88a57f9284fa0ebedb5c38c63e51addd52dedcd
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0037_s_-1.320_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.391667 q_nh=1.035833 q_oh=2.355833
+C   1.5429781474  0.1039580341 -0.0826384217
+O   0.2565889806  0.2785936678 -0.6604185114
+C  -0.7518613561 -0.0935559907  0.1518622926
+O  -0.6180034980 -0.5238146302  1.2679945835
+N  -1.9688374113  0.0597957411 -0.4025097616
+H   1.6097202611  0.6684443164  0.8507998119
+H   2.2558762167  0.4709000785 -0.8166531818
+H   1.7090735655 -0.9541193374  0.1354940186
+H  -2.1414411380  0.4069867427 -1.3256319784
+H  -2.7206702237 -0.2383652107  0.2446364038
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0038_s_-1.320_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0038_s_-1.320_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f582c282f9d3ec83aee71fe6db36c001d9ed888d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0038_s_-1.320_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.462500 q_nh=1.071250 q_oh=2.391250
+C   1.5405838225  0.1039419464 -0.0829193135
+O   0.2538678593  0.2782179815 -0.6598959222
+C  -0.7542290286 -0.0948539325  0.1548033349
+O  -0.6140816135 -0.5246499490  1.2706502307
+N  -1.9675225394  0.0613005058 -0.4058188418
+H   1.6079664428  0.6684524150  0.8506457049
+H   2.2523684180  0.4711919042 -0.8177918158
+H   1.7072474608 -0.9541786896  0.1353249873
+H  -2.1355411615  0.4087041936 -1.3294207173
+H  -2.7581180237 -0.2426841296  0.2500231142
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0039_s_-1.320_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0039_s_-1.320_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9708e9acd2e92f993bf53fedb48f06195ba0ba13
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0039_s_-1.320_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.533333 q_nh=1.106667 q_oh=2.426667
+C   1.5383111250  0.1039289030 -0.0831914455
+O   0.2512978194  0.2778721071 -0.6594246253
+C  -0.7565423485 -0.0960866906  0.1575850273
+O  -0.6104634229 -0.5254246301  1.2731083147
+N  -1.9662490150  0.0627174270 -0.4089229277
+H   1.6063764541  0.6684497068  0.8504889232
+H   2.2491140382  0.4714541158 -0.8188342070
+H   1.7055939749 -0.9542130455  0.1351697141
+H  -2.1298734433  0.4103418925 -1.3330219672
+H  -2.7956178518 -0.2469003401  0.2551518064
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0040_s_-1.320_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0040_s_-1.320_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..94866a55e536a468727f63ce1bda6476fde8e86b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0040_s_-1.320_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.604167 q_nh=1.142083 q_oh=2.462083
+C   1.5361556809  0.1039161352 -0.0834491587
+O   0.2488755564  0.2775603636 -0.6590148272
+C  -0.7587888108 -0.0972564391  0.1602153078
+O  -0.6071186546 -0.5261413391  1.2753815888
+N  -1.9650032362  0.0640509588 -0.4118325337
+H   1.6049154719  0.6684398937  0.8503408941
+H   2.2460729645  0.4716935053 -0.8197984903
+H   1.7040759418 -0.9542367768  0.1350313770
+H  -2.1244168487  0.4119002726 -1.3364354725
+H  -2.8331526802 -0.2510178387  0.2600324287
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0041_s_-1.320_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0041_s_-1.320_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a8a4b969b66c10df46a6f4ce1c5b9cd339f5601f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0041_s_-1.320_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.675000 q_nh=1.177500 q_oh=2.497500
+C   1.5341116918  0.1039022885 -0.0836901327
+O   0.2465942521  0.2772837153 -0.6586693072
+C  -0.7609610159 -0.0983662271  0.1627035850
+O  -0.6040245598 -0.5268040900  1.2774840329
+N  -1.9637825971  0.0653057902 -0.4145593036
+H   1.6035641036  0.6684250764  0.8502074435
+H   2.2432184206  0.4719143085 -0.8206966860
+H   1.7026725056 -0.9542574840  0.1349113270
+H  -2.1191562738  0.4133820736 -1.3396675384
+H  -2.8707123798 -0.2550414372  0.2646772216
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0042_s_-1.320_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0042_s_-1.320_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..abcc974bf318cdc0cc897df29eae66909fe5ef68
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0042_s_-1.320_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.745833 q_nh=1.212917 q_oh=2.532917
+C   1.5321735349  0.1038865667 -0.0839132795
+O   0.2444459352  0.2770414252 -0.6583866953
+C  -0.7630549110 -0.0994188631  0.1650580931
+O  -0.6011628268 -0.5274171035  1.2794291180
+N  -1.9625860338  0.0664860880 -0.4171142644
+H   1.6023098625  0.6684063888  0.8500915810
+H   2.2405300530  0.4721196446 -0.8215380996
+H   1.7013700708 -0.9542793673  0.1348101203
+H  -2.1140814070  0.4147900987 -1.3427247962
+H  -2.9082898350 -0.2589752801  0.2690970956
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0043_s_-1.320_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0043_s_-1.320_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3a1772ddb3986ecc656c95ca47dc7eea5a053e03
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0043_s_-1.320_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.816667 q_nh=1.248333 q_oh=2.568333
+C   1.5318089945  0.1044554518 -0.0854502935
+O   0.2417308436  0.2754025315 -0.6549815331
+C  -0.7671291728 -0.1014415836  0.1695276755
+O  -0.6019989017 -0.5287643225  1.2822045296
+N  -1.9626449668  0.0675292853 -0.4185529457
+H   1.6022438723  0.6685079579  0.8481384874
+H   2.2404385435  0.4730137477 -0.8239848622
+H   1.7016860434 -0.9530076653  0.1336600337
+H  -2.1056415032  0.4164685055 -1.3461618861
+H  -2.9484680973 -0.2625946982  0.2724658720
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0044_s_-1.320_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0044_s_-1.320_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4e33cab8d562e8961c0f6f900e59a46ad1426dcf
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0044_s_-1.320_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.887500 q_nh=1.283750 q_oh=2.603750
+C   1.5301900827  0.1044884911 -0.0857612837
+O   0.2398146571  0.2751642265 -0.6546705822
+C  -0.7690561908 -0.1024466036  0.1717866747
+O  -0.5997111680 -0.5293758904  1.2840519357
+N  -1.9614612735  0.0685844085 -0.4207375677
+H   1.6010027606  0.6684784515  0.8479704484
+H   2.2382066385  0.4732747095 -0.8249055206
+H   1.7004154956 -0.9529954425  0.1335466545
+H  -2.1007421255  0.4177303603 -1.3488796489
+H  -2.9861063910 -0.2663324972  0.2763614697
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0045_s_-1.320_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0045_s_-1.320_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bd888e091af3ab956b81dd83d48bd2261446c2a3
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0045_s_-1.320_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=3.958333 q_nh=1.319167 q_oh=2.639167
+C   1.5286479348  0.1045222722 -0.0860641977
+O   0.2380004124  0.2749587403 -0.6544212820
+C  -0.7708913772 -0.1034031563  0.1739365082
+O  -0.5976181654 -0.5299534066  1.2857869666
+N  -1.9602866017  0.0695725465 -0.4227740325
+H   1.5998388935  0.6684399952  0.8478155870
+H   2.2361054637  0.4735220514 -0.8257788467
+H   1.6992226622 -0.9529794908  0.1334521799
+H  -2.0960176142  0.4189219680 -1.3514297284
+H  -3.0237467051 -0.2699841472  0.2800449583
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0046_s_-1.320_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0046_s_-1.320_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..32c2b14d486e6818e0df390b5d6b91498d0a9a1e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0046_s_-1.320_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=4.029167 q_nh=1.354583 q_oh=2.674583
+C   1.5271735822  0.1045553999 -0.0863565098
+O   0.2362811195  0.2747860420 -0.6542330172
+C  -0.7726350514 -0.1043120220  0.1759796429
+O  -0.5957009937 -0.5304963368  1.2874112546
+N  -1.9591190348  0.0704951053 -0.4246704325
+H   1.5987459851  0.6683924707  0.8476756226
+H   2.2341181995  0.4737557141 -0.8266067385
+H   1.6980998780 -0.9529614030  0.1333773189
+H  -2.0914586044  0.4200451563 -1.3538144900
+H  -3.0613831682 -0.2735524787  0.2835251679
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0047_s_-1.320_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0047_s_-1.320_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..01658b0a7f7919295d500a862ac8dd58e7de0b60
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0047_s_-1.320_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.320000 sigma=4.100000 q_nh=1.390000 q_oh=2.710000
+C   1.5238687450  0.1065995501 -0.0920366935
+O   0.2276919081  0.2682861832 -0.6429389226
+C  -0.7805238417 -0.1111024691  0.1907211549
+O  -0.6146340931 -0.5386266505  1.3019351270
+N  -1.9566765649  0.0741749383 -0.4231599896
+H   1.6113022609  0.6724287702  0.8358349249
+H   2.2315046197  0.4741004142 -0.8299316219
+H   1.7123147579 -0.9455704700  0.1240357564
+H  -2.0714029415  0.4204403118 -1.3547331903
+H  -3.1080112189 -0.2728217623  0.2740643814
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0048_s_-1.200_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0048_s_-1.200_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c7888b24e9f222725ddd4b1a93afeabcb8a42811
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0048_s_-1.200_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.200000 sigma=2.966667 q_nh=0.883333 q_oh=2.083333
+C   1.5690011536  0.1031447741 -0.0771746211
+O   0.2869939391  0.2826411117 -0.6660709502
+C  -0.7284416117 -0.0808752187  0.1229764440
+O  -0.6591542049 -0.5167350176  1.2437591843
+N  -1.9701426070  0.0497340336 -0.3774007091
+H   1.6318533571  0.6682066816  0.8555621164
+H   2.2899787348  0.4677838556 -0.8046997454
+H   1.7319560515 -0.9551625313  0.1396676052
+H  -2.2227790582  0.3874979870 -1.2861069998
+H  -2.4850468451 -0.2384865760  0.2799274307
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0049_s_-1.200_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0049_s_-1.200_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c659592bcebc59cd6a81d13b8201482d279df3ed
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0049_s_-1.200_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.200000 sigma=3.037500 q_nh=0.918750 q_oh=2.118750
+C   1.5660087178  0.1029811584 -0.0771465703
+O   0.2840597626  0.2826006352 -0.6658130327
+C  -0.7301462119 -0.0823661848  0.1267649408
+O  -0.6516101245 -0.5173584620  1.2466804286
+N  -1.9679699472  0.0515287626 -0.3814127303
+H   1.6275780656  0.6681807763  0.8559648708
+H   2.2853665529  0.4680905696 -0.8059609744
+H   1.7272926099 -0.9559012353  0.1396617470
+H  -2.2186880475  0.3889114956 -1.2897709848
+H  -2.5218577774 -0.2444701170  0.2891799164
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0050_s_-1.200_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0050_s_-1.200_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e365873c2fa65ebbb9f3b57f9e8dae5c8cb71abd
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0050_s_-1.200_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.200000 sigma=3.108333 q_nh=0.954167 q_oh=2.154167
+C   1.5627553538  0.1030483478 -0.0777340968
+O   0.2798859451  0.2816933209 -0.6642012826
+C  -0.7338910509 -0.0842699511  0.1310691914
+O  -0.6457983817 -0.5187683186  1.2509279609
+N  -1.9676536907  0.0533100638 -0.3853683432
+H   1.6256385118  0.6680995189  0.8554452618
+H   2.2810329647  0.4685249199 -0.8076105548
+H   1.7253100065 -0.9556534574  0.1393269791
+H  -2.2113732811  0.3913660541 -1.2953776922
+H  -2.5593832817 -0.2504244237  0.2987628426
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0051_s_-1.200_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0051_s_-1.200_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2d6d9102ae37982c94982ee8427a25b748a2801f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0051_s_-1.200_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.200000 sigma=3.179167 q_nh=0.989583 q_oh=2.189583
+C   1.5597220274  0.1028668813 -0.0776722926
+O   0.2770117065  0.2816286583 -0.6641262826
+C  -0.7352267781 -0.0857136049  0.1346520299
+O  -0.6392650574 -0.5194504936  1.2538409372
+N  -1.9650316858  0.0550909497 -0.3893919732
+H   1.6220331314  0.6681567237  0.8558599243
+H   2.2762607554  0.4687806092 -0.8087295140
+H   1.7213845116 -0.9563590127  0.1393207621
+H  -2.2075106170  0.3927522544 -1.2987837021
+H  -2.5957866496 -0.2558581721  0.3068364382
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0052_s_-1.200_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0052_s_-1.200_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..95f159e790e08899d31c52b8c28afac41b63e6bc
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0052_s_-1.200_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.200000 sigma=3.250000 q_nh=1.025000 q_oh=2.225000
+C   1.5568380628  0.1028881047 -0.0781044888
+O   0.2734755570  0.2809333925 -0.6629495209
+C  -0.7383980077 -0.0873863219  0.1384325244
+O  -0.6341889151 -0.5206074351  1.2574134919
+N  -1.9642744915  0.0567145943 -0.3929770062
+H   1.6201273597  0.6681575057  0.8555407170
+H   2.2722512347  0.4691878046 -0.8102354067
+H   1.7194301798 -0.9563109329  0.1390523969
+H  -2.2008285181  0.3949395211 -1.3037291573
+H  -2.6332368761 -0.2614402273  0.3154662493
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0053_s_-1.200_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0053_s_-1.200_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ed0884fa40358a6e8d1d2e15691b87c41b52d0c7
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0053_s_-1.200_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.200000 sigma=3.320833 q_nh=1.060417 q_oh=2.260417
+C   1.5540386163  0.1028624143 -0.0784094329
+O   0.2702575083  0.2804669990 -0.6622587059
+C  -0.7409201310 -0.0889245552  0.1419635813
+O  -0.6293428675 -0.5216239908  1.2606715931
+N  -1.9629905377  0.0583114166 -0.3965103107
+H   1.6181233038  0.6681697306  0.8553617440
+H   2.2682009053  0.4694896529 -0.8114718239
+H   1.7173301822 -0.9563758131  0.1388425363
+H  -2.1949751214  0.3968030226 -1.3079411546
+H  -2.6704475694 -0.2667629804  0.3234304460
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0054_s_-1.200_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0054_s_-1.200_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..75f6ea338a49f3a73f874c557bf9b1e32b156729
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0054_s_-1.200_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.200000 sigma=3.391667 q_nh=1.095833 q_oh=2.295833
+C   1.5512803113  0.1028214955 -0.0786679482
+O   0.2672393865  0.2801034915 -0.6617870226
+C  -0.7431842032 -0.0903436284  0.1452244949
+O  -0.6247304233 -0.5225887528  1.2637926423
+N  -1.9615861791  0.0598619294 -0.3999642291
+H   1.6162540523  0.6681527804  0.8552019208
+H   2.2642793128  0.4696945486 -0.8124606237
+H   1.7153487441 -0.9564163582  0.1386631835
+H  -2.1896386239  0.3985264849 -1.3118392538
+H  -2.7075124746 -0.2719345786  0.3310321659
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0055_s_-1.200_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0055_s_-1.200_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7ed9f63b5a4fe068b1f4e7cf2686e68656a93a61
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0055_s_-1.200_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.200000 sigma=3.462500 q_nh=1.131250 q_oh=2.331250
+C   1.5485930789  0.1027720005 -0.0788912536
+O   0.2644378406  0.2797980500 -0.6614204751
+C  -0.7453590593 -0.0916550352  0.1482254821
+O  -0.6203779454 -0.5234695567  1.2666741651
+N  -1.9601888980  0.0613212289 -0.4032246926
+H   1.6145916676  0.6680937016  0.8550187240
+H   2.2606074092  0.4698137771 -0.8132223291
+H   1.7135686656 -0.9563889452  0.1385026547
+H  -2.1847209577  0.4001548689 -1.3155305110
+H  -2.7445858385 -0.2770045823  0.3383841211
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0056_s_-1.200_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0056_s_-1.200_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5866937e88f5d410b6c9d4fa9fae3198aed70160
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0056_s_-1.200_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.200000 sigma=3.533333 q_nh=1.166667 q_oh=2.366667
+C   1.5471397367  0.1031118140 -0.0799729151
+O   0.2612459315  0.2784839173 -0.6589458028
+C  -0.7501537908 -0.0934937496  0.1521268229
+O  -0.6185149105 -0.5246029178  1.2693407771
+N  -1.9612841831  0.0623498344 -0.4049055465
+H   1.6141770548  0.6680700878  0.8537878270
+H   2.2587916113  0.4706072026 -0.8155159063
+H   1.7134306997 -0.9555528074  0.1378586999
+H  -2.1747198350  0.4025715013 -1.3206473970
+H  -2.7843820290 -0.2824766169  0.3465701716
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0057_s_-1.200_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0057_s_-1.200_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..eca84764e10c5af0ef6b87b71ba1ea95a933e205
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0057_s_-1.200_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.200000 sigma=3.604167 q_nh=1.202083 q_oh=2.402083
+C   1.5449203845  0.1031026630 -0.0802512774
+O   0.2587174526  0.2781564681 -0.6585148756
+C  -0.7523608163 -0.0947547694  0.1549851589
+O  -0.6149114265 -0.5253940820  1.2718534374
+N  -1.9600816540  0.0636126419 -0.4076123440
+H   1.6125821116  0.6680855252  0.8536328036
+H   2.2556072360  0.4708755427 -0.8165657386
+H   1.7117747047 -0.9556043249  0.1376905770
+H  -2.1693632693  0.4041193400 -1.3240670897
+H  -2.8217325894 -0.2874080756  0.3535357603
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0058_s_-1.200_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0058_s_-1.200_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..db0576154f04512836ce70c0d075b0e5f243eb8f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0058_s_-1.200_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.200000 sigma=3.675000 q_nh=1.237500 q_oh=2.437500
+C   1.5432987091  0.1035567544 -0.0816307577
+O   0.2555664298  0.2767471974 -0.6558729267
+C  -0.7567612109 -0.0966605818  0.1590948220
+O  -0.6142941693 -0.5266148593  1.2744718395
+N  -1.9606169401  0.0646828190 -0.4089186172
+H   1.6128577148  0.6678333653  0.8516296610
+H   2.2542874106  0.4713358797 -0.8181064438
+H   1.7123071333 -0.9539732287  0.1367419058
+H  -2.1600355915  0.4060748963 -1.3282460353
+H  -2.8617452074 -0.2924099187  0.3604050329
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0059_s_-1.200_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0059_s_-1.200_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..12e30386ce29e44726276c97a524236d8c9bf1a2
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0059_s_-1.200_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.200000 sigma=3.745833 q_nh=1.272917 q_oh=2.472917
+C   1.5414131866  0.1035825821 -0.0819608664
+O   0.2532877373  0.2764175719 -0.6554055553
+C  -0.7588843691 -0.0978508553  0.1617853735
+O  -0.6112797211 -0.5273334900  1.2767003281
+N  -1.9595143217  0.0658063195 -0.4112126729
+H   1.6113426380  0.6678528223  0.8514380480
+H   2.2515666347  0.4716559396 -0.8192257499
+H   1.7107550506 -0.9540043297  0.1365637813
+H  -2.1546759777  0.4074925172 -1.3313441416
+H  -2.8992197580 -0.2971824205  0.3669323836
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0060_s_-1.200_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0060_s_-1.200_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7991fbe603ba1eed2c8a973669c1e8deb5b05b79
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0060_s_-1.200_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.200000 sigma=3.816667 q_nh=1.308333 q_oh=2.508333
+C   1.5396125220  0.1036112691 -0.0822871989
+O   0.2511256009  0.2761171509 -0.6549946748
+C  -0.7609295346 -0.0989872795  0.1643490965
+O  -0.6085001669 -0.5280141863  1.2787977418
+N  -1.9584332953  0.0668611135 -0.4133492643
+H   1.6099311071  0.6678600885  0.8512429874
+H   2.2489972828  0.4719577197 -0.8202857866
+H   1.7093096583 -0.9540145824  0.1363980737
+H  -2.1494592433  0.4088441889 -1.3342796867
+H  -2.9367140935 -0.3018703015  0.3732509640
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0061_s_-1.200_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0061_s_-1.200_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..028e48a0a19dd34eb7ffce75de0d6b7a62d90548
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0061_s_-1.200_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.200000 sigma=3.887500 q_nh=1.343750 q_oh=2.543750
+C   1.5378907616  0.1036407597 -0.0826053889
+O   0.2490737356  0.2758472512 -0.6546417602
+C  -0.7628905292 -0.1000708370  0.1667903244
+O  -0.6059306416 -0.5286560803  1.2807668950
+N  -1.9573672520  0.0678496512 -0.4153391394
+H   1.6086066984  0.6678573157  0.8510519027
+H   2.2465604682  0.4722435362 -0.8212935314
+H   1.7079529222 -0.9540124721  0.1362470060
+H  -2.1443846623  0.4101299655 -1.3370520986
+H  -2.9742172081 -0.3064761874  0.3793685943
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0062_s_-1.200_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0062_s_-1.200_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1f10ac4f4f03d1b13a75d880ce6155af401922d4
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0062_s_-1.200_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.200000 sigma=3.958333 q_nh=1.379167 q_oh=2.579167
+C   1.5362418832  0.1036698712 -0.0829132126
+O   0.2471265327  0.2756089775 -0.6543482867
+C  -0.7647697997 -0.1011018403  0.1691102359
+O  -0.6035538345 -0.5292589577  1.2826109632
+N  -1.9563173981  0.0687716872 -0.4171892615
+H   1.6073591508  0.6678461836  0.8508689658
+H   2.2442415541  0.4725150076 -0.8222541695
+H   1.7066734570 -0.9540031679  0.1361113408
+H  -2.1394359972  0.4113518188 -1.3396620094
+H  -3.0117259217 -0.3110040596  0.3852968085
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0063_s_-1.200_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0063_s_-1.200_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c787f09a840190f1e5b8aaed2a01720c11ac94f8
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0063_s_-1.200_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.200000 sigma=4.029167 q_nh=1.414583 q_oh=2.614583
+C   1.5346604965  0.1036983146 -0.0832106058
+O   0.2452814769  0.2754039517 -0.6541171836
+C  -0.7665792549 -0.1020788892  0.1713043219
+O  -0.6013600340 -0.5298219791  1.2843305498
+N  -1.9552965741  0.0696230420 -0.4189002628
+H   1.6061827706  0.6678281294  0.8506953243
+H   2.2420313631  0.4727731204 -0.8231708924
+H   1.7054649452 -0.9539890803  0.1359902346
+H  -2.1345751666  0.4125137636 -1.3421105962
+H  -3.0492476570 -0.3154611314  0.3910547699
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0064_s_-1.200_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0064_s_-1.200_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8f652f57e5cef3a9fe11036f80cffb1a459ef679
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0064_s_-1.200_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.200000 sigma=4.100000 q_nh=1.450000 q_oh=2.650000
+C   1.5331415249  0.1037251163 -0.0834956616
+O   0.2435366246  0.2752337099 -0.6539505053
+C  -0.7683245033 -0.1030009846  0.1733700402
+O  -0.5993353123 -0.5303439222  1.2859253505
+N  -1.9543131092  0.0704026147 -0.4204772904
+H   1.6050721088  0.6678038538  0.8505334012
+H   2.2399213578  0.4730177183 -0.8240443286
+H   1.7043210957 -0.9539728921  0.1358842782
+H  -2.1297858649  0.4136187530 -1.3444009683
+H  -3.0867834801 -0.3198534379  0.3966585916
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0065_s_-1.080_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0065_s_-1.080_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b8289c5ae50ca6364c4880861cfffc317a0f1e17
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0065_s_-1.080_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=2.825000 q_nh=0.872500 q_oh=1.952500
+C   1.5820486482  0.1022678811 -0.0721101974
+O   0.3111365854  0.2963392603 -0.6859616126
+C  -0.7109929960 -0.0642393291  0.0879656347
+O  -0.6593506743 -0.5026699085  1.2115958152
+N  -1.9704648513  0.0452235288 -0.3702726126
+H   1.6397621290  0.6608680899  0.8638663992
+H   2.3333561486  0.4559114762 -0.7726825123
+H   1.7359097575 -0.9556938773  0.1485907744
+H  -2.3181872128  0.3679564232 -1.2534200496
+H  -2.3864841033 -0.2561905864  0.3349463343
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0066_s_-1.080_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0066_s_-1.080_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2d10b487c73d54a117c2fb4d1631094830d7ffa6
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0066_s_-1.080_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=2.895833 q_nh=0.907917 q_oh=1.987917
+C   1.5818039995  0.1019872906 -0.0722176679
+O   0.3080699751  0.2895453059 -0.6753591537
+C  -0.7117291732 -0.0715487795  0.1036386575
+O  -0.6678873304 -0.5099918058  1.2271115655
+N  -1.9615056319  0.0486723064 -0.3744662760
+H   1.6371470651  0.6654235639  0.8609739465
+H   2.3132929244  0.4624556915 -0.7893912982
+H   1.7353463136 -0.9568328502  0.1444670467
+H  -2.2943845674  0.3727046881 -1.2603667166
+H  -2.4291891263 -0.2598961020  0.3399358240
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0067_s_-1.080_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0067_s_-1.080_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cf3792ffc24777437ff9dd795cf7531fffbfc205
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0067_s_-1.080_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=2.966667 q_nh=0.943333 q_oh=2.023333
+C   1.5777088394  0.1022986394 -0.0739589826
+O   0.2965909304  0.2825724372 -0.6649406736
+C  -0.7230492551 -0.0782532996  0.1168921383
+O  -0.6694359905 -0.5159646122  1.2392101583
+N  -1.9645299518  0.0510669430 -0.3773060223
+H   1.6407695437  0.6682412755  0.8585257455
+H   2.2974565871  0.4675444166 -0.8029103409
+H   1.7412116499 -0.9563566340  0.1421153144
+H  -2.2596380782  0.3807752470 -1.2748881101
+H  -2.4709371090 -0.2662804356  0.3525708236
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0068_s_-1.080_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0068_s_-1.080_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..eb6dd51133a72d24482e457c0637daf1e59df0ec
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0068_s_-1.080_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=3.037500 q_nh=0.978750 q_oh=2.058750
+C   1.5740538136  0.1023619357 -0.0745567625
+O   0.2924030900  0.2821055384 -0.6639997047
+C  -0.7263912286 -0.0800599895  0.1211931258
+O  -0.6622689040 -0.5171950185  1.2433684647
+N  -1.9640742376  0.0527042959 -0.3809354778
+H   1.6379016780  0.6679093764  0.8581204755
+H   2.2932228597  0.4677017884 -0.8039499341
+H   1.7381000050 -0.9561327367  0.1419090367
+H  -2.2531961236  0.3829091902 -1.2800738685
+H  -2.5080021824 -0.2732715232  0.3646070888
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0069_s_-1.080_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0069_s_-1.080_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fb2c5faa949299cdcce32cf48209b31a69e6e639
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0069_s_-1.080_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=3.108333 q_nh=1.014167 q_oh=2.094167
+C   1.5714857052  0.1021629268 -0.0743625342
+O   0.2899250972  0.2824991253 -0.6642986422
+C  -0.7276721417 -0.0811952598  0.1242877604
+O  -0.6543946675 -0.5173557741  1.2454767213
+N  -1.9620576861  0.0541529708 -0.3845973938
+H   1.6333507014  0.6679245010  0.8588844429
+H   2.2899936119  0.4677595034 -0.8045272211
+H   1.7330595674 -0.9572163031  0.1420052122
+H  -2.2512008295  0.3838747219 -1.2828641682
+H  -2.5444476000 -0.2799282186  0.3754985056
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0070_s_-1.080_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0070_s_-1.080_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..66b688bfaf43edaa794bfeee1f0670fb606aff9d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0070_s_-1.080_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=3.179167 q_nh=1.049583 q_oh=2.129583
+C   1.5682867465  0.1022400743 -0.0749697510
+O   0.2859476004  0.2817207335 -0.6629584231
+C  -0.7311388129 -0.0830669836  0.1285529223
+O  -0.6487028263 -0.5187220819  1.2496362361
+N  -1.9616244299  0.0557325838 -0.3879708801
+H   1.6312604830  0.6678139172  0.8583930805
+H   2.2857598021  0.4681609913 -0.8060768431
+H   1.7309019072 -0.9569889482  0.1416958734
+H  -2.2440278912  0.3861841608 -1.2881652834
+H  -2.5816890051 -0.2864998035  0.3866400486
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0071_s_-1.080_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0071_s_-1.080_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..674e4ca44aae5d524c3eae7a122353b78600a865
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0071_s_-1.080_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=3.250000 q_nh=1.085000 q_oh=2.165000
+C   1.5653162615  0.1023052520 -0.0755179397
+O   0.2823969196  0.2810508420 -0.6618017946
+C  -0.7343609051 -0.0847998043  0.1325039708
+O  -0.6434592818 -0.5199266198  1.2533558014
+N  -1.9610065665  0.0572118289 -0.3911012609
+H   1.6292671719  0.6676966995  0.8579105889
+H   2.2818766449  0.4684991904 -0.8074314271
+H   1.7288312306 -0.9567572155  0.1413944826
+H  -2.2373764560  0.3883133117 -1.2930611177
+H  -2.6190396137 -0.2929090629  0.3973357192
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0072_s_-1.080_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0072_s_-1.080_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5bc34e10d6c149b657a15ecdfdf9f6522f7d5097
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0072_s_-1.080_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=3.320833 q_nh=1.120417 q_oh=2.200417
+C   1.5626086368  0.1023369774 -0.0759531587
+O   0.2791845663  0.2805110180 -0.6608835287
+C  -0.7372027045 -0.0864156731  0.1362123330
+O  -0.6385429534 -0.5209476818  1.2566186575
+N  -1.9601237107  0.0586126292 -0.3940813879
+H   1.6272366721  0.6676468729  0.8575733140
+H   2.2782150805  0.4688251006 -0.8087115295
+H   1.7267134789 -0.9566833441  0.1411287285
+H  -2.2312966381  0.3902136424 -1.2974158506
+H  -2.6563824213 -0.2991276434  0.4075289925
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0073_s_-1.080_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0073_s_-1.080_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..edb1aa033e59b847ec961b1168dd0ae487a14b61
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0073_s_-1.080_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=3.391667 q_nh=1.155833 q_oh=2.235833
+C   1.5600825369  0.1023449972 -0.0763110160
+O   0.2761530563  0.2800555604 -0.6601453804
+C  -0.7397309882 -0.0879532722  0.1397549505
+O  -0.6338971904 -0.5218858796  1.2596669622
+N  -1.9590568016  0.0599720256 -0.3969996317
+H   1.6252016883  0.6676654423  0.8573643970
+H   2.2746524502  0.4691609443 -0.8099837394
+H   1.7245928547 -0.9567494109  0.1408948516
+H  -2.2255870223  0.3919608427 -1.3013863377
+H  -2.6936020385 -0.3051684825  0.4172892543
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0074_s_-1.080_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0074_s_-1.080_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..212d762b37d8a05860cac140b35dac921bd8ead0
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0074_s_-1.080_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=3.462500 q_nh=1.191250 q_oh=2.271250
+C   1.5576626162  0.1023478937 -0.0766449881
+O   0.2732570604  0.2796427057 -0.6595125731
+C  -0.7420991723 -0.0894258820  0.1431413558
+O  -0.6295395777 -0.5228010813  1.2626215534
+N  -1.9579372094  0.0612834429 -0.3998161900
+H   1.6232684051  0.6677021892  0.8571872735
+H   2.2711899298  0.4694875256 -0.8112143518
+H   1.7225820602 -0.9568390184  0.1406755809
+H  -2.2200598159  0.3936314066 -1.3051521091
+H  -2.7307422792 -0.3110775158  0.4267406399
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0075_s_-1.080_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0075_s_-1.080_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..075469bea01b93d81473498798b0383478205513
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0075_s_-1.080_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=3.533333 q_nh=1.226667 q_oh=2.306667
+C   1.5549820757  0.1027386205 -0.0779855839
+O   0.2697015900  0.2783043110 -0.6572687652
+C  -0.7466783228 -0.0914197058  0.1473991398
+O  -0.6276925602 -0.5242380462  1.2658833358
+N  -1.9585236336  0.0624674319 -0.4011461146
+H   1.6235084917  0.6671932376  0.8550538541
+H   2.2684021379  0.4697322653 -0.8123855218
+H   1.7229971972 -0.9549038638  0.1398179398
+H  -2.2098350303  0.3959399230 -1.3102485737
+H  -2.7701522953 -0.3172173048  0.4365946001
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0076_s_-1.080_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0076_s_-1.080_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9e07d3f49d33f301438d99e595dc58e1bb851485
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0076_s_-1.080_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=3.604167 q_nh=1.262083 q_oh=2.342083
+C   1.5528819261  0.1027635290 -0.0783415218
+O   0.2670803032  0.2778920217 -0.6566231738
+C  -0.7489745740 -0.0928007361  0.1505545595
+O  -0.6239662161 -0.5250502559  1.2684683830
+N  -1.9574921854  0.0636370652 -0.4035308460
+H   1.6217082169  0.6672513051  0.8548516441
+H   2.2653327284  0.4701067541 -0.8136823823
+H   1.7211469559 -0.9549851090  0.1395867583
+H  -2.2041846502  0.3974898109 -1.3136938431
+H  -2.8074076819 -0.3229653101  0.4456078962
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0077_s_-1.080_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0077_s_-1.080_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9389a9e1e151d185f01af689a514479012b1b6fc
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0077_s_-1.080_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=3.675000 q_nh=1.297500 q_oh=2.377500
+C   1.5508614674  0.1027942011 -0.0787021425
+O   0.2645785409  0.2775025205 -0.6560319564
+C  -0.7512033932 -0.0941271456  0.1535742210
+O  -0.6205141470 -0.5258367118  1.2709413792
+N  -1.9564835809  0.0647425372 -0.4057575855
+H   1.6200367607  0.6672939164  0.8546276802
+H   2.2624009916  0.4704623334 -0.8149197714
+H   1.7194323894 -0.9550265721  0.1393617427
+H  -2.1986186743  0.3989859626 -1.3169969783
+H  -2.8446741763 -0.3286250044  0.4544084915
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0078_s_-1.080_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0078_s_-1.080_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e262181dd9f112626e3c49057726f0c118025e8e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0078_s_-1.080_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=3.745833 q_nh=1.332917 q_oh=2.412917
+C   1.5489209230  0.1028276722 -0.0790599300
+O   0.2621964035  0.2771402819 -0.6554994648
+C  -0.7533551875 -0.0953976428  0.1564588832
+O  -0.6173076377 -0.5265889963  1.2732888572
+N  -1.9554892647  0.0657834484 -0.4078327711
+H   1.6184699620  0.6673249584  0.8543949100
+H   2.2595986641  0.4708014320 -0.8161036890
+H   1.7178269559 -0.9550430900  0.1391464568
+H  -2.1931519969  0.4004231992 -1.3201467571
+H  -2.8819469751 -0.3341999110  0.4630037522
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0079_s_-1.080_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0079_s_-1.080_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..106ed5c059a2dca85abb8144ee4e81bace6630c3
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0079_s_-1.080_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=3.816667 q_nh=1.368333 q_oh=2.448333
+C   1.5470575257  0.1028619680 -0.0794102511
+O   0.2599297884  0.2768075713 -0.6550272482
+C  -0.7554269427 -0.0966121181  0.1592105040
+O  -0.6143233120 -0.5273029501  1.2755060168
+N  -1.9545064866  0.0667597061 -0.4097635983
+H   1.6169912661  0.6673469553  0.8541614695
+H   2.2569153838  0.4711259996 -0.8172395552
+H   1.7163123975 -0.9550441493  0.1389429852
+H  -2.1877851170  0.4017998640 -1.3231381035
+H  -2.9192220285 -0.3396939372  0.4714034886
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0080_s_-1.080_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0080_s_-1.080_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..79e4579d8d9e5c320d48fe991f40b23a33442139
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0080_s_-1.080_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=3.887500 q_nh=1.403750 q_oh=2.483750
+C   1.5452662709  0.1028967621 -0.0797528764
+O   0.2577733751  0.2765060238 -0.6546174752
+C  -0.7574283187 -0.0977702055  0.1618278323
+O  -0.6115486703 -0.5279771409  1.2775932644
+N  -1.9535458502  0.0676666926 -0.4115517255
+H   1.6155910269  0.6673622436  0.8539301235
+H   2.2543418093  0.4714379409 -0.8183327872
+H   1.7148781697 -0.9550344484  0.1387505549
+H  -2.1824819517  0.4031197433 -1.3259711513
+H  -2.9565056808 -0.3451139708  0.4796260079
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0081_s_-1.080_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0081_s_-1.080_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..afb517a235439ecaf4709dd31426892912683612
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0081_s_-1.080_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=3.958333 q_nh=1.439167 q_oh=2.519167
+C   1.5435421411  0.1029312519 -0.0800863517
+O   0.2557240250  0.2762377421 -0.6542730366
+C  -0.7593674212 -0.0988705468  0.1643076148
+O  -0.6089685243 -0.5286097190  1.2795497985
+N  -1.9526180674  0.0685014405 -0.4132003525
+H   1.6142607596  0.6673721142  0.8537040768
+H   2.2518706950  0.4717376606 -0.8193850254
+H   1.7135148361 -0.9550181031  0.1385694811
+H  -2.1772186758  0.4043861985 -1.3286481685
+H  -2.9938007783 -0.3504673853  0.4876905159
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0082_s_-1.080_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0082_s_-1.080_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cbcd927e6b3ea907020e42bd013e039dcb0f5d5d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0082_s_-1.080_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=4.029167 q_nh=1.474583 q_oh=2.554583
+C   1.5418804524  0.1029641214 -0.0804078238
+O   0.2537779781  0.2760034835 -0.6539933815
+C  -0.7612458226 -0.0999131993  0.1666509531
+O  -0.6065647493 -0.5291996686  1.2813762146
+N  -1.9517258679  0.0692653318 -0.4147182415
+H   1.6129931416  0.6673767235  0.8534867551
+H   2.2494941645  0.4720248589 -0.8203966940
+H   1.7122139922 -0.9549983711  0.1384013231
+H  -2.1719958262  0.4056009442 -1.3311729212
+H  -3.0311027397 -0.3557587514  0.4956092081
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0083_s_-1.080_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0083_s_-1.080_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2450edabdcf8b8568b9b765dceccbd13387ca371
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0083_s_-1.080_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-1.080000 sigma=4.100000 q_nh=1.510000 q_oh=2.590000
+C   1.5402759098  0.1029945294 -0.0807156839
+O   0.2519301882  0.2758039027 -0.6537782413
+C  -0.7630649399 -0.1008991532  0.1688609834
+O  -0.6043227267 -0.5297472409  1.2830756456
+N  -1.9508720728  0.0699596064 -0.4161137006
+H   1.6117826241  0.6673764641  0.8532806000
+H   2.2472047820  0.4722992112 -0.8213682642
+H   1.7109692067 -0.9549777318  0.1382469435
+H  -2.1668104382  0.4067665785 -1.3335507899
+H  -3.0684082378 -0.3609922155  0.5033934441
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0084_s_-0.960_sig_2.683.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0084_s_-0.960_sig_2.683.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0d9f23978d65ba9d5913fd9c72595b3488102972
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0084_s_-0.960_sig_2.683.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=2.683333 q_nh=0.861667 q_oh=1.821667
+C   1.5904567074  0.1023148689 -0.0712383675
+O   0.3260299978  0.2991674665 -0.6908605854
+C  -0.6941274671 -0.0585125179  0.0759394827
+O  -0.6831217603 -0.5002057039  1.2018546182
+N  -1.9572160271  0.0419225807 -0.3597929454
+H   1.6409948088  0.6609976075  0.8644932244
+H   2.3392436887  0.4562152212 -0.7725572355
+H   1.7372881917 -0.9561777128  0.1490175867
+H  -2.3309814990  0.3590919132 -1.2325170760
+H  -2.2886124808 -0.2658706238  0.3736299742
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0085_s_-0.960_sig_2.754.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0085_s_-0.960_sig_2.754.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..042ddda9866ef5034b54a59b44b78bab68ed62ea
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0085_s_-0.960_sig_2.754.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=2.754167 q_nh=0.897083 q_oh=1.857083
+C   1.5873896661  0.1022610950 -0.0714638570
+O   0.3207549278  0.2978927861 -0.6883972604
+C  -0.6999564041 -0.0608150088  0.0809028828
+O  -0.6746350926 -0.5016581953  1.2067682408
+N  -1.9597182227  0.0438151339 -0.3649122609
+H   1.6405749922  0.6609512355  0.8642962841
+H   2.3369486071  0.4560905720 -0.7725921749
+H   1.7368083801 -0.9560200152  0.1488811077
+H  -2.3305539707  0.3615224669 -1.2387788827
+H  -2.3265932737 -0.2742366430  0.3894114568
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0086_s_-0.960_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0086_s_-0.960_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9b9011779bb65e87b7564dc25ce37bae2d38f7e5
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0086_s_-0.960_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=2.825000 q_nh=0.932500 q_oh=1.892500
+C   1.5847567021  0.1022004441 -0.0716248326
+O   0.3161739513  0.2968189061 -0.6863299487
+C  -0.7053231490 -0.0628534672  0.0852632345
+O  -0.6669756066 -0.5029322505  1.2111125967
+N  -1.9619436428  0.0455634468 -0.3696320846
+H   1.6402040519  0.6609348389  0.8641411021
+H   2.3349525208  0.4559872168 -0.7726362448
+H   1.7363900782 -0.9559122922  0.1487559572
+H  -2.3298881722  0.3637946451 -1.2445881134
+H  -2.3648285115 -0.2824395054  0.4047412724
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0087_s_-0.960_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0087_s_-0.960_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3d93ec3ed26236544c4553907dd26a18056a87aa
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0087_s_-0.960_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=2.895833 q_nh=0.967917 q_oh=1.927917
+C   1.5824282509  0.1021508455 -0.0717820333
+O   0.3121647707  0.2958521119 -0.6844811010
+C  -0.7101741304 -0.0647409701  0.0893067765
+O  -0.6601397857 -0.5041312742  1.2151421675
+N  -1.9636753746  0.0472441299 -0.3740970552
+H   1.6398389710  0.6609189885  0.8639546731
+H   2.3331132027  0.4559205687 -0.7727353454
+H   1.7359883082 -0.9557854790  0.1486190558
+H  -2.3291892541  0.3659079486 -1.2499679166
+H  -2.4031441246 -0.2904035834  0.4194544006
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0088_s_-0.960_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0088_s_-0.960_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..19db29d417786e2f12306872e9fff715dbeaa2e4
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0088_s_-0.960_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=2.966667 q_nh=1.003333 q_oh=1.963333
+C   1.5802869498  0.1021108916 -0.0719465839
+O   0.3086312495  0.2949430858 -0.6827559694
+C  -0.7145524044 -0.0665367377  0.0931717209
+O  -0.6540199460 -0.5053081067  1.2190031084
+N  -1.9648512072  0.0488835114 -0.3783555428
+H   1.6394459584  0.6608985945  0.8637067043
+H   2.3312721735  0.4558943864 -0.7729168467
+H   1.7355672654 -0.9556159754  0.1484536564
+H  -2.3284528472  0.3678965746 -1.2550063138
+H  -2.4414147500 -0.2981130849  0.4335301201
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0089_s_-0.960_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0089_s_-0.960_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b18ce3b7f71b57b87f1cbc868571f8e9757533c0
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0089_s_-0.960_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=3.037500 q_nh=1.038750 q_oh=1.998750
+C   1.5804584139  0.1015278743 -0.0709422301
+O   0.3080354166  0.2909384413 -0.6761469344
+C  -0.7138831849 -0.0710901966  0.1032075939
+O  -0.6573254976 -0.5096801898  1.2284379859
+N  -1.9575385074  0.0519849652 -0.3826385288
+H   1.6374767918  0.6636304593  0.8626072475
+H   2.3172836163  0.4598663845 -0.7832898967
+H   1.7346669378 -0.9567722260  0.1463300883
+H  -2.3189496695  0.3699366843 -1.2582583420
+H  -2.4825134689 -0.3028727523  0.4404525065
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0090_s_-0.960_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0090_s_-0.960_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..63cafc90d28ca5bc2266bff51ef7b5e2d698e843
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0090_s_-0.960_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=3.108333 q_nh=1.074167 q_oh=2.034167
+C   1.5786307038  0.1016362689 -0.0721461916
+O   0.2970389742  0.2814060472 -0.6618401785
+C  -0.7254156772 -0.0794024129  0.1194923387
+O  -0.6644348631 -0.5178652641  1.2433821949
+N  -1.9592474583  0.0558335057 -0.3845195362
+H   1.6439312886  0.6676335622  0.8605079967
+H   2.2957316662  0.4678015158 -0.8037356819
+H   1.7442746424 -0.9569768670  0.1441043795
+H  -2.2795792688  0.3788096089 -1.2749285014
+H  -2.5264912250 -0.3086790085  0.4516617622
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0091_s_-0.960_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0091_s_-0.960_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ad5b4278ce6b3d469ef25ea58cdb1c6607a90f35
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0091_s_-0.960_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=3.179167 q_nh=1.109583 q_oh=2.069583
+C   1.5760279014  0.1014650868 -0.0719759320
+O   0.2947596742  0.2825217454 -0.6631770753
+C  -0.7261822142 -0.0800501648  0.1216962272
+O  -0.6556089465 -0.5174032113  1.2446154665
+N  -1.9573730228  0.0567483759 -0.3879866591
+H   1.6385533892  0.6675367221  0.8615362441
+H   2.2944139536  0.4673422582 -0.8029687015
+H   1.7381908923 -0.9583030340  0.1442583862
+H  -2.2794785109  0.3793525689 -1.2767297720
+H  -2.5619210142 -0.3160938962  0.4644718684
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0092_s_-0.960_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0092_s_-0.960_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c0e6267a665e6aced99ab6e7f3093e65afc9a335
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0092_s_-0.960_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=3.250000 q_nh=1.145000 q_oh=2.105000
+C   1.5729606539  0.1015305312 -0.0725376566
+O   0.2910817100  0.2819229488 -0.6621545768
+C  -0.7292157177 -0.0818537176  0.1258674274
+O  -0.6500152206 -0.5186492344  1.2485538868
+N  -1.9566795860  0.0581163805 -0.3908982036
+H   1.6362254503  0.6674445839  0.8611260203
+H   2.2903629017  0.4676958272 -0.8043781159
+H   1.7357572515 -0.9581788735  0.1439582505
+H  -2.2727740557  0.3814511263 -1.2815526083
+H  -2.5987624060 -0.3232247444  0.4770497222
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0093_s_-0.960_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0093_s_-0.960_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..83b8c6a5c0b4607312233c97349491552b3dff58
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0093_s_-0.960_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=3.320833 q_nh=1.180417 q_oh=2.140417
+C   1.5701335473  0.1015767935 -0.0730220067
+O   0.2877280697  0.2814280103 -0.6613169588
+C  -0.7319926055 -0.0835302677  0.1297524616
+O  -0.6447757258 -0.5197443587  1.2521000210
+N  -1.9558623582  0.0594068158 -0.3936804965
+H   1.6339977354  0.6673838034  0.8607878965
+H   2.2866442581  0.4680047231 -0.8056340344
+H   1.7334196695 -0.9581202736  0.1436798667
+H  -2.2666607847  0.3833657178 -1.2859436503
+H  -2.6356230230 -0.3301981360  0.4892220649
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0094_s_-0.960_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0094_s_-0.960_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0bafabeb8902b58cd5ae01a3d630f61599655e0f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0094_s_-0.960_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=3.391667 q_nh=1.215833 q_oh=2.175833
+C   1.5667396868  0.1019334325 -0.0743830581
+O   0.2836301877  0.2798563132 -0.6589116943
+C  -0.7369201575 -0.0859076951  0.1347945279
+O  -0.6420623183 -0.5217660917  1.2567492657
+N  -1.9564082180  0.0607817189 -0.3950357703
+H   1.6340028176  0.6668664751  0.8586356194
+H   2.2818139504  0.4684946750 -0.8075558666
+H   1.7336398739 -0.9561560537  0.1428646435
+H  -2.2545218801  0.3862707164 -1.2924129748
+H  -2.6743680706 -0.3373286588  0.5017877719
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0095_s_-0.960_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0095_s_-0.960_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..10885973ee301bc0f3c42b81ed59fb27d5f814f6
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0095_s_-0.960_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=3.462500 q_nh=1.251250 q_oh=2.211250
+C   1.5643270169  0.1019787654 -0.0748194007
+O   0.2806918173  0.2794286686 -0.6581742094
+C  -0.7394568598 -0.0874357528  0.1383339754
+O  -0.6375349273 -0.5226332453  1.2596307883
+N  -1.9555492895  0.0619280952 -0.3974096956
+H   1.6319362849  0.6668544428  0.8583236261
+H   2.2786137744  0.4688066538 -0.8087556399
+H   1.7314775857 -0.9561418954  0.1425791463
+H  -2.2486641714  0.3879453363 -1.2962205641
+H  -2.7113785308 -0.3440857546  0.5133600166
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0096_s_-0.960_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0096_s_-0.960_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3117e4f731a00e5e20369faf37084046d9197531
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0096_s_-0.960_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=3.533333 q_nh=1.286667 q_oh=2.246667
+C   1.5620344460  0.1020245032 -0.0752455887
+O   0.2778721133  0.2789998196 -0.6574601174
+C  -0.7419017827 -0.0889226485  0.1417607876
+O  -0.6333416966 -0.5234900299  1.2624217404
+N  -1.9546746486  0.0630315560 -0.3996619283
+H   1.6300082889  0.6668613439  0.8580182517
+H   2.2754918119  0.4691381247 -0.8099841123
+H   1.7294728783 -0.9561300241  0.1423000700
+H  -2.2428542037  0.3895732411 -1.2998846877
+H  -2.7483738895 -0.3507234170  0.5246537337
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0097_s_-0.960_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0097_s_-0.960_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..056096cdc4116117534340b5650132decde1dd6e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0097_s_-0.960_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=3.604167 q_nh=1.322083 q_oh=2.282083
+C   1.5598473897  0.1020707450 -0.0756624686
+O   0.2751759832  0.2785819900 -0.6567858440
+C  -0.7442587324 -0.0903611817  0.1450629832
+O  -0.6294467692 -0.5243257203  1.2651048917
+N  -1.9537901320  0.0640843565 -0.4017811217
+H   1.6281978172  0.6668779630  0.8577163842
+H   2.2724597142  0.4694775648 -0.8112156684
+H   1.7275991703 -0.9561145495  0.1420285072
+H  -2.2371011649  0.3911497395 -1.3034002381
+H  -2.7853594036 -0.3572558969  0.5356991559
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0098_s_-0.960_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0098_s_-0.960_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e6dbe6c1475f1fcf71ed193898a7490e9a8a2a10
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0098_s_-0.960_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=3.675000 q_nh=1.357500 q_oh=2.317500
+C   1.5577541682  0.1021179013 -0.0760717335
+O   0.2725986545  0.2781799963 -0.6561554751
+C  -0.7465345860 -0.0917491705  0.1482382988
+O  -0.6258226387 -0.5251332300  1.2676685504
+N  -1.9529032015  0.0650827465 -0.4037626994
+H   1.6264924689  0.6668963435  0.8574134648
+H   2.2695224688  0.4698177633 -0.8124347990
+H   1.7258402808 -0.9560883659  0.1417651741
+H  -2.2314020637  0.3926729076 -1.3067660009
+H  -2.8223398749 -0.3636939120  0.5465197255
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0099_s_-0.960_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0099_s_-0.960_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7a18728dfef65df5f68a35db6b7e053e2e1a3adb
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0099_s_-0.960_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=3.745833 q_nh=1.392917 q_oh=2.352917
+C   1.5557475068  0.1021649321 -0.0764711804
+O   0.2701374439  0.2778019918 -0.6555808658
+C  -0.7487320601 -0.0930824314  0.1512791929
+O  -0.6224421867 -0.5259060784  1.2701063100
+N  -1.9520207759  0.0660191933 -0.4056082677
+H   1.6248735539  0.6669166372  0.8571160954
+H   2.2666791933  0.4701562080 -0.8136361439
+H   1.7241743847 -0.9560586007  0.1415116853
+H  -2.2257473534  0.3941430307 -1.3099765000
+H  -2.8593151966 -0.3700463570  0.5571380603
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0100_s_-0.960_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0100_s_-0.960_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..069ec956addd5dbdf9bc5b89290bcdd1c5ea433d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0100_s_-0.960_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=3.816667 q_nh=1.428333 q_oh=2.388333
+C   1.5538186421  0.1022123300 -0.0768629120
+O   0.2677886904  0.2774507938 -0.6550654356
+C  -0.7508656984 -0.0943591786  0.1541816584
+O  -0.6192914333 -0.5266418534  1.2724161032
+N  -1.9511592719  0.0668872746 -0.4073130511
+H   1.6233320496  0.6669379418  0.8568220028
+H   2.2639265426  0.4704912230 -0.8148169614
+H   1.7225909603 -0.9560241597  0.1412659847
+H  -2.2200962105  0.3955643969 -1.3130349918
+H  -2.8962954687 -0.3763240980  0.5675804439
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0101_s_-0.960_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0101_s_-0.960_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2e093dfdf427c9403c8f6ac6b426f97999d7c3ef
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0101_s_-0.960_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=3.887500 q_nh=1.463750 q_oh=2.423750
+C   1.5519606972  0.1022591170 -0.0772449339
+O   0.2655479221  0.2771298131 -0.6546131107
+C  -0.7529377529 -0.0955778358  0.1569434693
+O  -0.6163475083 -0.5273375749  1.2745959070
+N  -1.9503248562  0.0676859279 -0.4088840479
+H   1.6218577519  0.6669588173  0.8565345475
+H   2.2612625378  0.4708201853 -0.8159717344
+H   1.7210778380 -0.9559875512  0.1410300520
+H  -2.2144506039  0.3969379453 -1.3159427904
+H  -2.9332766712 -0.3825338680  0.5778641055
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0102_s_-0.960_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0102_s_-0.960_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6cce6a30ab94d9bff302b4de6d11a1fde7c68dfa
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0102_s_-0.960_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=3.958333 q_nh=1.499167 q_oh=2.459167
+C   1.5501674640  0.1023041954 -0.0776149746
+O   0.2634108881  0.2768408549 -0.6542247428
+C  -0.7549491997 -0.0967380708  0.1595653626
+O  -0.6135902228 -0.5279915836  1.2766455207
+N  -1.9495204781  0.0684159595 -0.4103293556
+H   1.6204423832  0.6669782194  0.8562564777
+H   2.2586824079  0.4711412570 -0.8170972281
+H   1.7196251771 -0.9559508612  0.1408055535
+H  -2.2088151091  0.3982646631 -1.3187027853
+H  -2.9702539476 -0.3886808679  0.5880024295
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0103_s_-0.960_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0103_s_-0.960_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..904c5b8807bfc426a6b2f71727f49bb17ab74a70
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0103_s_-0.960_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=4.029167 q_nh=1.534583 q_oh=2.494583
+C   1.5484315085  0.1023471926 -0.0779727700
+O   0.2613709381  0.2765847354 -0.6539004314
+C  -0.7569018753 -0.0978410682  0.1620508741
+O  -0.6110049230 -0.5286039271  1.2785675450
+N  -1.9487519656  0.0690778810 -0.4116545169
+H   1.6190802538  0.6669959389  0.8559884581
+H   2.2561799615  0.4714530767 -0.8181914719
+H   1.7182262202 -0.9559149060  0.1405924280
+H  -2.2031802485  0.3995476521 -1.3213217655
+H  -3.0072261796 -0.3947708249  0.5980101288
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0104_s_-0.960_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0104_s_-0.960_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..68a63f825ffe49f70e1357f45cf780973a6d1695
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0104_s_-0.960_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.960000 sigma=4.100000 q_nh=1.570000 q_oh=2.530000
+C   1.5457202454  0.1028028611 -0.0794920253
+O   0.2580709222  0.2751610950 -0.6515909298
+C  -0.7607311175 -0.0996268183  0.1658259018
+O  -0.6108588083 -0.5298347390  1.2808938566
+N  -1.9491232002  0.0701931864 -0.4115756285
+H   1.6197829396  0.6664871202  0.8529565985
+H   2.2538848427  0.4713524334 -0.8185892657
+H   1.7190540524 -0.9532759821  0.1391979566
+H  -2.1920558818  0.4009609402 -1.3245046711
+H  -3.0462750197 -0.4009988141  0.6078045746
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0105_s_-0.840_sig_2.542.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0105_s_-0.840_sig_2.542.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3d97459b7bfe5face2661791f03ec459f4e16c05
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0105_s_-0.840_sig_2.542.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=2.541667 q_nh=0.850833 q_oh=1.690833
+C   1.6118705102  0.1022253128 -0.0686943006
+O   0.3457956112  0.2983556239 -0.6883164111
+C  -0.6824913302 -0.0527272834  0.0615551545
+O  -0.7137576022 -0.4978946828  1.1904771629
+N  -1.9516955131  0.0409857789 -0.3547537679
+H   1.6519577031  0.6640775082  0.8661130276
+H   2.3588229367  0.4585773933 -0.7748213194
+H   1.7499303484 -0.9584947574  0.1490763271
+H  -2.3650977543  0.3510296177 -1.2152775522
+H  -2.1910348993 -0.2703074572  0.4000511997
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0106_s_-0.840_sig_2.612.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0106_s_-0.840_sig_2.612.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fbeb22d1073be72f5ef9745411de06c8a557154f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0106_s_-0.840_sig_2.612.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=2.612500 q_nh=0.886250 q_oh=1.726250
+C   1.6068941173  0.1019232437 -0.0685730405
+O   0.3398201984  0.2972203666 -0.6862547517
+C  -0.6876511448 -0.0554726009  0.0677503356
+O  -0.7042267723 -0.5001404229  1.1975611458
+N  -1.9530654715  0.0426342061 -0.3589935841
+H   1.6493517138  0.6640940587  0.8659715100
+H   2.3513929324  0.4587995189 -0.7763416887
+H   1.7471484452 -0.9586031394  0.1487921620
+H  -2.3594390058  0.3537222605 -1.2217007766
+H  -2.2290921809 -0.2799350528  0.4189507535
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0107_s_-0.840_sig_2.683.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0107_s_-0.840_sig_2.683.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1de6f2a2b3844d3dafd9be5308458f682615b623
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0107_s_-0.840_sig_2.683.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=2.683333 q_nh=0.921667 q_oh=1.761667
+C   1.5931919933  0.1022681755 -0.0708035114
+O   0.3308546730  0.2996462166 -0.6913497835
+C  -0.6894078025 -0.0569593137  0.0726204313
+O  -0.6897718616 -0.5005733513  1.2017458143
+N  -1.9497984329  0.0426099295 -0.3602235780
+H   1.6414014320  0.6610640416  0.8646827502
+H   2.3408805994  0.4563483328 -0.7726125731
+H   1.7377486375 -0.9563361521  0.1491518726
+H  -2.3408877881  0.3558084075 -1.2256122815
+H  -2.2640950010 -0.2904339807  0.4396319500
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0108_s_-0.840_sig_2.754.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0108_s_-0.840_sig_2.754.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9d86f1e1734de8c88c286293b6a2a0adbbb4b8d9
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0108_s_-0.840_sig_2.754.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=2.754167 q_nh=0.957083 q_oh=1.797083
+C   1.5898903545  0.1022111041 -0.0710474786
+O   0.3253134380  0.2982723921 -0.6886752856
+C  -0.6953180937 -0.0593888117  0.0778966928
+O  -0.6810304771 -0.5020862324  1.2068522806
+N  -1.9523573166  0.0444044382 -0.3651138049
+H   1.6409513502  0.6609993597  0.8644609150
+H   2.3383655719  0.4562105871 -0.7726488498
+H   1.7372286198 -0.9561487309  0.1490072610
+H  -2.3402684183  0.3582571446 -1.2318946026
+H  -2.3015672519 -0.2993922036  0.4569961616
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0109_s_-0.840_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0109_s_-0.840_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..22576512002fe7eb410a973a4575e22e99d0b1ad
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0109_s_-0.840_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=2.825000 q_nh=0.992500 q_oh=1.832500
+C   1.5870926380  0.1021354498 -0.0711903251
+O   0.3205049950  0.2971370361 -0.6864721284
+C  -0.7008744813 -0.0615059536  0.0824317016
+O  -0.6730481221 -0.5033861990  1.2113136879
+N  -1.9548081976  0.0460207431 -0.3695458490
+H   1.6405699159  0.6609881121  0.8643148196
+H   2.3362037329  0.4560947412 -0.7726911736
+H   1.7367938194 -0.9560501351  0.1488790783
+H  -2.3393279414  0.3605780741 -1.2377917271
+H  -2.3393192442 -0.3082540727  0.4740754285
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0110_s_-0.840_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0110_s_-0.840_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4627ab8bc1e005f3ab073911ae081f648f0cee83
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0110_s_-0.840_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=2.895833 q_nh=1.027917 q_oh=1.867917
+C   1.5846936401  0.1020622609 -0.0712971964
+O   0.3163909526  0.2961597658 -0.6845863923
+C  -0.7059368202 -0.0634214661  0.0865195839
+O  -0.6659408875 -0.5045684603  1.2153454413
+N  -1.9568320348  0.0475406951 -0.3736616574
+H   1.6402144936  0.6609928855  0.8641666244
+H   2.3342637429  0.4560152245 -0.7727810620
+H   1.7363983923 -0.9559623306  0.1487470865
+H  -2.3383646349  0.3627119479 -1.2431902411
+H  -2.3772824594 -0.3169214155  0.4906308185
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0111_s_-0.840_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0111_s_-0.840_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..affdf46cf36bd3879b56077c6e90714a1fcd6359
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0111_s_-0.840_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=2.966667 q_nh=1.063333 q_oh=1.903333
+C   1.5825751410  0.1019943053 -0.0713893860
+O   0.3128792908  0.2952827850 -0.6829047898
+C  -0.7105181532 -0.0652114998  0.0903465418
+O  -0.6596313473 -0.5056853962  1.2190872222
+N  -1.9583080262  0.0490006469 -0.3775252395
+H   1.6398509943  0.6610013568  0.8639790121
+H   2.3323930891  0.4559762018 -0.7729451248
+H   1.7360053572 -0.9558518775  0.1485956571
+H  -2.3374435029  0.3646753337 -1.2481428040
+H  -2.4153378618 -0.3253580778  0.5065884706
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0112_s_-0.840_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0112_s_-0.840_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b24bbd35cf08d895c40512ca407a4f19ba7a760b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0112_s_-0.840_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=3.037500 q_nh=1.098750 q_oh=1.938750
+C   1.5833496380  0.1014498042 -0.0702033710
+O   0.3129733032  0.2928528668 -0.6785405495
+C  -0.7111468337 -0.0680969277  0.0966369338
+O  -0.6595519800 -0.5083207782  1.2251088713
+N  -1.9547736579  0.0515154177 -0.3818504136
+H   1.6391659974  0.6626001331  0.8636298957
+H   2.3247531824  0.4581220967 -0.7785392796
+H   1.7358862098 -0.9566911169  0.1475360319
+H  -2.3363661055  0.3657850404 -1.2505829952
+H  -2.4559648684 -0.3318642841  0.5176377393
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0113_s_-0.840_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0113_s_-0.840_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..deb63bca38d52e75557d029b76e4cfbf01adb474
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0113_s_-0.840_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=3.108333 q_nh=1.134167 q_oh=1.974167
+C   1.5808506495  0.1013739191 -0.0703393864
+O   0.3097372361  0.2919928661 -0.6770016367
+C  -0.7144525040 -0.0699749245  0.1008350989
+O  -0.6541483364 -0.5094289740  1.2286510128
+N  -1.9544665161  0.0529847183 -0.3853710401
+H   1.6382751669  0.6626061243  0.8632813315
+H   2.3215089913  0.4582409677 -0.7792264584
+H   1.7349605430 -0.9565051994  0.1472771317
+H  -2.3339060707  0.3675174731 -1.2547417860
+H  -2.4935010797 -0.3396557746  0.5320215746
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0114_s_-0.840_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0114_s_-0.840_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ae87db5a8356bd611e4260c420102c8006843e91
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0114_s_-0.840_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=3.179167 q_nh=1.169583 q_oh=2.009583
+C   1.5784406416  0.1012971388 -0.0704650230
+O   0.3067127586  0.2911788895 -0.6755539589
+C  -0.7175452124 -0.0717773871  0.1048699393
+O  -0.6490662814 -0.5104820337  1.2320074627
+N  -1.9539614384  0.0543953477 -0.3887130373
+H   1.6373798574  0.6626160825  0.8629197426
+H   2.3182891139  0.4583662474 -0.7799237548
+H   1.7340325338 -0.9563141211  0.1470088847
+H  -2.3313441358  0.3691952065 -1.2587398609
+H  -2.5308803298 -0.3472900418  0.5460268254
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0115_s_-0.840_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0115_s_-0.840_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..188f9d395b36303ed9bff968085ed36ad3f46a63
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0115_s_-0.840_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=3.250000 q_nh=1.205000 q_oh=2.045000
+C   1.5760976367  0.1012187494 -0.0705799099
+O   0.3038841970  0.2904156983 -0.6742032643
+C  -0.7204657825 -0.0735015612  0.1087330256
+O  -0.6442615294 -0.5114692523  1.2351606884
+N  -1.9532990060  0.0557352754 -0.3918593759
+H   1.6364857369  0.6626230380  0.8625463129
+H   2.3151073822  0.4584857968 -0.7806033641
+H   1.7331047233 -0.9561133718  0.1467352056
+H  -2.3286879014  0.3708198504 -1.2625840811
+H  -2.5681231206 -0.3547910475  0.5597100849
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0116_s_-0.840_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0116_s_-0.840_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..37ca82a3876513c5b910c26d01344b3eb0850b7d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0116_s_-0.840_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=3.320833 q_nh=1.240417 q_oh=2.080417
+C   1.5738187156  0.1011366427 -0.0706794715
+O   0.3012227943  0.2896945863 -0.6729332859
+C  -0.7232275297 -0.0751557709  0.1124429633
+O  -0.6397143228 -0.5123882476  1.2381057672
+N  -1.9525067037  0.0570061589 -0.3948162083
+H   1.6355973798  0.6626323111  0.8621686113
+H   2.3119546142  0.4586042674 -0.7812769347
+H   1.7321831260 -0.9559114089  0.1464578344
+H  -2.3259321655  0.3723890830 -1.2662677585
+H  -2.6052495306 -0.3621689167  0.5730952361
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0117_s_-0.840_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0117_s_-0.840_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5651a7ddb9b270504096f82cb5cf7974956794d6
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0117_s_-0.840_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=3.391667 q_nh=1.275833 q_oh=2.115833
+C   1.5732299680  0.1008502955 -0.0705511150
+O   0.2935169122  0.2842488743 -0.6646539268
+C  -0.7276832755 -0.0806462459  0.1239353059
+O  -0.6411476739 -0.5177273732  1.2486673057
+N  -1.9505280421  0.0605016051 -0.3976935795
+H   1.6355242021  0.6662712454  0.8636614298
+H   2.2957359318  0.4651465344 -0.7979891464
+H   1.7338954249 -0.9593340500  0.1458805382
+H  -2.3011860774  0.3772821162 -1.2757624724
+H  -2.6441553608 -0.3681174450  0.5835900392
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0118_s_-0.840_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0118_s_-0.840_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fa0e6293648b92b44f207fa90b33d412a94aa4df
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0118_s_-0.840_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=3.462500 q_nh=1.311250 q_oh=2.151250
+C   1.5705106410  0.1013468759 -0.0723793644
+O   0.2877000977  0.2799648888 -0.6582074098
+C  -0.7359120949 -0.0850460116  0.1326740223
+O  -0.6423040571 -0.5219474544  1.2563474013
+N  -1.9526015334  0.0625676623 -0.3968022433
+H   1.6379209239  0.6665657783  0.8609256122
+H   2.2847544501  0.4683391188 -0.8068099301
+H   1.7374515485 -0.9571635539  0.1448407449
+H  -2.2757513715  0.3825900219 -1.2872530010
+H  -2.6852384156 -0.3760055461  0.5983225320
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0119_s_-0.840_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0119_s_-0.840_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4e5996db1348256f532aafcf43dda3d8cd5c241e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0119_s_-0.840_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=3.533333 q_nh=1.346667 q_oh=2.186667
+C   1.5680861291  0.1014150749 -0.0728738493
+O   0.2847994569  0.2795686755 -0.6575274421
+C  -0.7383776894 -0.0865803325  0.1362430285
+O  -0.6378884393 -0.5228164245  1.2592466003
+N  -1.9518130044  0.0635284135 -0.3988010230
+H   1.6358558501  0.6665307500  0.8605301960
+H   2.2816235012  0.4686271824 -0.8079596162
+H   1.7352824571 -0.9570763039  0.1445154159
+H  -2.2696690925  0.3842646831 -1.2909921686
+H  -2.7217854930 -0.3833999954  0.6115991345
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0120_s_-0.840_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0120_s_-0.840_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bde72d6883f4a3144b61c43e1d7fc1cba1f9af00
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0120_s_-0.840_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=3.604167 q_nh=1.382083 q_oh=2.222083
+C   1.5657927874  0.1014803703 -0.0733486023
+O   0.2820270081  0.2791668465 -0.6568591912
+C  -0.7407694066 -0.0880702995  0.1396896486
+O  -0.6337992416 -0.5236618146  1.2620169847
+N  -1.9510200568  0.0644479655 -0.4006785475
+H   1.6339398184  0.6665161919  0.8601471486
+H   2.2785670881  0.4689391330 -0.8091488206
+H   1.7332820507 -0.9569952914  0.1442008728
+H  -2.2636419807  0.3858874055 -1.2945772924
+H  -2.7583450924 -0.3906848899  0.6246188317
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0121_s_-0.840_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0121_s_-0.840_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c19d40f2f2892234379944db508321afd92f2106
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0121_s_-0.840_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=3.675000 q_nh=1.417500 q_oh=2.257500
+C   1.5636099102  0.1015441544 -0.0738088280
+O   0.2793744812  0.2787721715 -0.6562220851
+C  -0.7430958069 -0.0895103150  0.1430047156
+O  -0.6300002619 -0.5244782414  1.2646596216
+N  -1.9502357396  0.0653131083 -0.4024265661
+H   1.6321398526  0.6665179892  0.8597742977
+H   2.2755855824  0.4692676418 -0.8103622459
+H   1.7314119715 -0.9569202837  0.1438940974
+H  -2.2576189887  0.3874632422 -1.2980110540
+H  -2.7949134258 -0.3978762403  0.6374202926
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0122_s_-0.840_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0122_s_-0.840_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ecffa82793984fa66d26d83e05f9f02723a806f9
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0122_s_-0.840_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=3.745833 q_nh=1.452917 q_oh=2.292917
+C   1.5615220341  0.1016067085 -0.0742563848
+O   0.2768362807  0.2783939396 -0.6556296747
+C  -0.7453605522 -0.0908961523  0.1461816910
+O  -0.6264582585 -0.5252610154  1.2671732628
+N  -1.9494688724  0.0661172693 -0.4040448857
+H   1.6304326733  0.6665310607  0.8594116480
+H   2.2726803273  0.4696057884 -0.8115849561
+H   1.7296448379 -0.9568505693  0.1435957062
+H  -2.2515837990  0.3889943569 -1.3012955747
+H  -2.8314837845 -0.4049858450  0.6500321496
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0123_s_-0.840_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0123_s_-0.840_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..06a32ea1cbc4501b25101ff787ff0f672e3d7875
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0123_s_-0.840_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=3.816667 q_nh=1.488333 q_oh=2.328333
+C   1.5595168202  0.1016675939 -0.0746910549
+O   0.2744077044  0.2780382733 -0.6550899279
+C  -0.7475638006 -0.0922254588  0.1492180646
+O  -0.6231443379 -0.5260067547  1.2695568585
+N  -1.9487233295  0.0668585011 -0.4055383134
+H   1.6288017721  0.6665512050  0.8590601224
+H   2.2698505817  0.4699477976 -0.8128047660
+H   1.7279609916 -0.9567857507  0.1433072572
+H  -2.2455382595  0.3904810727 -1.3044323646
+H  -2.8680484309 -0.4120219163  0.6624743425
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0124_s_-0.840_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0124_s_-0.840_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cbef5fde3ab53c8a981793fd39204ab7b6faadaa
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0124_s_-0.840_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=3.887500 q_nh=1.523750 q_oh=2.363750
+C   1.5575840153  0.1017263905 -0.0751125893
+O   0.2720832239  0.2777089711 -0.6546069913
+C  -0.7497076597 -0.0934972124  0.1521135528
+O  -0.6200353329 -0.5267134411  1.2718110786
+N  -1.9480039875  0.0675353550 -0.4069116145
+H   1.6272350179  0.6665755012  0.8587200012
+H   2.2670931946  0.4702896477 -0.8140136173
+H   1.7263458621 -0.9567253590  0.1430294679
+H  -2.2394781660  0.3919253486 -1.3074257938
+H  -2.9046023432 -0.4189918816  0.6747652648
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0125_s_-0.840_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0125_s_-0.840_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e9c380571c36ce570d3bfeb67b404d03376dd682
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0125_s_-0.840_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=3.958333 q_nh=1.559167 q_oh=2.399167
+C   1.5557140170  0.1017825783 -0.0755204128
+O   0.2698559918  0.2774099645 -0.6541862386
+C  -0.7517947812 -0.0947107044  0.1548678622
+O  -0.6171098913 -0.5273796042  1.2739376986
+N  -1.9473151562  0.0681469309 -0.4081700072
+H   1.6257216743  0.6666033702  0.8583931865
+H   2.2644068000  0.4706278300 -0.8152037947
+H   1.7247865740 -0.9566715069  0.1427622951
+H  -2.2334001434  0.3933290618 -1.3102805580
+H  -2.9411400836 -0.4259026426  0.6869225492
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0126_s_-0.840_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0126_s_-0.840_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c50977a78af30b0bd4b0d311e90814499e64000a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0126_s_-0.840_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=4.029167 q_nh=1.594583 q_oh=2.434583
+C   1.5538976536  0.1018368247 -0.0759172877
+O   0.2677231359  0.2771392914 -0.6538216109
+C  -0.7538370492 -0.0958692116  0.1574883689
+O  -0.6143595146 -0.5280070236  1.2759415850
+N  -1.9466696739  0.0686920723 -0.4093142633
+H   1.6242585505  0.6666325043  0.8580747786
+H   2.2617794322  0.4709625937 -0.8163788645
+H   1.7232794031 -0.9566194036  0.1425044225
+H  -2.2272671527  0.3946994145 -1.3130092421
+H  -2.9776671429 -0.4327620957  0.6989654463
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0127_s_-0.840_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0127_s_-0.840_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..93637e256b77996f8920119ceaaa88af77819367
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0127_s_-0.840_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.840000 sigma=4.100000 q_nh=1.630000 q_oh=2.470000
+C   1.5508320349  0.1022779772 -0.0774448665
+O   0.2641620482  0.2756268035 -0.6514421261
+C  -0.7578465050 -0.0977711691  0.1614796593
+O  -0.6138886906 -0.5293258230  1.2784278013
+N  -1.9472188588  0.0697966126 -0.4090372413
+H   1.6248644451  0.6661107814  0.8549245298
+H   2.2586562313  0.4709110800 -0.8169887933
+H   1.7239962474 -0.9538796303  0.1410691247
+H  -2.2146052988  0.3963210284 -1.3165818294
+H  -3.0161666427 -0.4398333074  0.7110198967
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0128_s_-0.720_sig_2.471.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0128_s_-0.720_sig_2.471.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..25ad53849594ce3d0eebcbe80a62abe9361334b2
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0128_s_-0.720_sig_2.471.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=2.470833 q_nh=0.875417 q_oh=1.595417
+C   1.6224091206  0.1012905005 -0.0649313808
+O   0.3592578535  0.2997221949 -0.6920097752
+C  -0.6786470509 -0.0451175353  0.0415041637
+O  -0.7320030653 -0.4933037741  1.1746777177
+N  -1.9535166537  0.0404214623 -0.3525015472
+H   1.6716442232  0.6652350303  0.8678502089
+H   2.3740823479  0.4557202430 -0.7660030552
+H   1.7707592652 -0.9581864436  0.1506156041
+H  -2.3978093277  0.3436161377 -1.1992321593
+H  -2.1330119143 -0.2825231366  0.4411246740
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0129_s_-0.720_sig_2.542.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0129_s_-0.720_sig_2.542.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a20c53e7821a2536716cee3b6ba537001a22f970
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0129_s_-0.720_sig_2.542.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=2.541667 q_nh=0.910833 q_oh=1.630833
+C   1.6181947462  0.1009703115 -0.0647181094
+O   0.3527544888  0.2977405513 -0.6882769330
+C  -0.6845799458 -0.0487637966  0.0497522288
+O  -0.7231078119 -0.4960045553  1.1825172890
+N  -1.9551807019  0.0422343558 -0.3567524813
+H   1.6690651913  0.6653952152  0.8680631401
+H   2.3659921956  0.4568130154 -0.7695182739
+H   1.7681615879 -0.9586611637  0.1505786183
+H  -2.3922226721  0.3464069891 -1.2059473034
+H  -2.1719621259 -0.2929006808  0.4619707227
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0130_s_-0.720_sig_2.612.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0130_s_-0.720_sig_2.612.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..63203ab4f3baa24cc4c9ec4c3a3773951ee59efe
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0130_s_-0.720_sig_2.612.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=2.612500 q_nh=0.946250 q_oh=1.666250
+C   1.6114419170  0.1016184406 -0.0672354782
+O   0.3445923095  0.2971757043 -0.6855291682
+C  -0.6862237528 -0.0532715940  0.0621066753
+O  -0.7086464669 -0.4996291255  1.1952315465
+N  -1.9504607955  0.0435644782 -0.3605297389
+H   1.6526553034  0.6645822335  0.8670632247
+H   2.3563679648  0.4587681896 -0.7755507249
+H   1.7506896220 -0.9593766587  0.1494179127
+H  -2.3742817702  0.3506995883 -1.2159982123
+H  -2.2021895336 -0.3034964819  0.4830165815
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0131_s_-0.720_sig_2.683.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0131_s_-0.720_sig_2.683.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ceb0b4bf38e3cd57bd4af6829cb2c54389683a19
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0131_s_-0.720_sig_2.683.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=2.683333 q_nh=0.981667 q_oh=1.701667
+C   1.6075481176  0.1013121817 -0.0669914261
+O   0.3397463532  0.2961443360 -0.6836530817
+C  -0.6907921067 -0.0558158074  0.0678285624
+O  -0.7004755446 -0.5016952936  1.2016358143
+N  -1.9514990960  0.0450322969 -0.3642032173
+H   1.6503124660  0.6647252699  0.8669847853
+H   2.3496205954  0.4591501529 -0.7773248354
+H   1.7482323512 -0.9596019312  0.1491277058
+H  -2.3688618613  0.3531459659 -1.2217626130
+H  -2.2405393119 -0.3134580460  0.5027511486
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0132_s_-0.720_sig_2.754.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0132_s_-0.720_sig_2.754.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..efc071ed406add7c1ee773019e533ac39b057d37
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0132_s_-0.720_sig_2.754.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=2.754167 q_nh=1.017083 q_oh=1.737083
+C   1.5921755621  0.1021009804 -0.0705081130
+O   0.3292176184  0.2986050701 -0.6889501493
+C  -0.6924723443 -0.0577785081  0.0741014467
+O  -0.6856657229 -0.5026156335  1.2074269442
+N  -1.9471065275  0.0448072656 -0.3652555407
+H   1.6413328127  0.6611246033  0.8646771763
+H   2.3395268330  0.4563422849 -0.7727570310
+H   1.7376617380 -0.9563571470  0.1491242818
+H  -2.3473633712  0.3560070235 -1.2271486674
+H  -2.2729725461 -0.3243465571  0.5246856372
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0133_s_-0.720_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0133_s_-0.720_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5c8b73b7343c91a24fb4c2e0a25731ba303f67b2
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0133_s_-0.720_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=2.825000 q_nh=1.052500 q_oh=1.772500
+C   1.5891852031  0.1020073731 -0.0706289077
+O   0.3242492696  0.2974178167 -0.6866277752
+C  -0.6981675208 -0.0599761262  0.0788264859
+O  -0.6774400879 -0.5039240499  1.2119485500
+N  -1.9496729034  0.0463008550 -0.3694058598
+H   1.6409275206  0.6611120259  0.8645292273
+H   2.3371213100  0.4562120679 -0.7728042135
+H   1.7371937810 -0.9562558861  0.1489890495
+H  -2.3460071618  0.3583746986 -1.2331104952
+H  -2.3102018614 -0.3338339322  0.5434318390
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0134_s_-0.720_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0134_s_-0.720_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fee4d3a60d28d2c2ab0f06dd6fc58c1c296d2dd5
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0134_s_-0.720_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=2.895833 q_nh=1.087917 q_oh=1.807917
+C   1.5867122061  0.1019048605 -0.0706729557
+O   0.3201147713  0.2964347541 -0.6847138073
+C  -0.7034360633 -0.0619320437  0.0829893828
+O  -0.6701395619 -0.5050727404  1.2159254126
+N  -1.9518811804  0.0476615595 -0.3731536724
+H   1.6405675975  0.6611402952  0.8644074142
+H   2.3349881498  0.4561270649 -0.7729131571
+H   1.7367903142 -0.9562010266  0.1488522234
+H  -2.3446358855  0.3605473333 -1.2385533534
+H  -2.3477667387 -0.3431786424  0.5617694447
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0135_s_-0.720_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0135_s_-0.720_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..99e728df4cc16e8b529b2822a1309e3023034b3e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0135_s_-0.720_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=2.966667 q_nh=1.123333 q_oh=1.843333
+C   1.5845761110  0.1018042520 -0.0706858381
+O   0.3166500966  0.2956109272 -0.6831218158
+C  -0.7082654450 -0.0637295422  0.0868096756
+O  -0.6636634277 -0.5060610483  1.2193709354
+N  -1.9536089009  0.0489137081 -0.3765479214
+H   1.6402190937  0.6611777621  0.8642799120
+H   2.3330106054  0.4560696776 -0.7730596441
+H   1.7364077053 -0.9561498235  0.1487118689
+H  -2.3432426186  0.3625188322 -1.2434654644
+H  -2.3855748105 -0.3523487083  0.5796276398
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0136_s_-0.720_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0136_s_-0.720_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e514da66856e3aa90285f1414bac473739ad8a77
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0136_s_-0.720_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=3.037500 q_nh=1.158750 q_oh=1.878750
+C   1.5845927125  0.1014105079 -0.0698396273
+O   0.3160581039  0.2941041487 -0.6802468011
+C  -0.7102338537 -0.0658780851  0.0914685677
+O  -0.6609993573 -0.5077531796  1.2237057494
+N  -1.9523885575  0.0508040418 -0.3803801231
+H   1.6397940374  0.6619760724  0.8640707767
+H   2.3284440869  0.4570867652 -0.7758278315
+H   1.7362298606 -0.9565415342  0.1481504316
+H  -2.3437531838  0.3636371033 -1.2463097871
+H  -2.4250760606 -0.3603377802  0.5944175426
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0137_s_-0.720_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0137_s_-0.720_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..86e601f5b3d880748855867f452b94dabe91621f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0137_s_-0.720_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=3.108333 q_nh=1.194167 q_oh=1.914167
+C   1.5823698051  0.1013268877 -0.0699141437
+O   0.3130212925  0.2933401974 -0.6788312973
+C  -0.7138631905 -0.0676618039  0.0954142726
+O  -0.6555534100 -0.5086185228  1.2266637583
+N  -1.9526985102  0.0520567921 -0.3835236656
+H   1.6391906160  0.6619666547  0.8638075754
+H   2.3258810118  0.4570994426 -0.7761970042
+H   1.7355850363 -0.9563820342  0.1479572447
+H  -2.3417919990  0.3652924725 -1.2503283676
+H  -2.4625742132 -0.3689404711  0.6108716778
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0138_s_-0.720_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0138_s_-0.720_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5e41e88ef83a276ac65d1242211f92ecfb5a3d07
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0138_s_-0.720_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=3.179167 q_nh=1.229583 q_oh=1.949583
+C   1.5802264116  0.1012550344 -0.0700095121
+O   0.3101115705  0.2926009052 -0.6774643806
+C  -0.7172416293 -0.0693886185  0.0992545514
+O  -0.6504095743 -0.5094422717  1.2294727981
+N  -1.9528103682  0.0532908367 -0.3865934146
+H   1.6385946997  0.6619460875  0.8635284241
+H   2.3234282659  0.4571167321 -0.7765601309
+H   1.7349489765 -0.9562050573  0.1477648914
+H  -2.3398702716  0.3668785747 -1.2541689427
+H  -2.4998271312 -0.3773654052  0.6269069718
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0139_s_-0.720_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0139_s_-0.720_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2eb4db2c9faf5dd9d4c9d7d1123fb84e9bcb7c4f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0139_s_-0.720_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=3.250000 q_nh=1.265000 q_oh=1.985000
+C   1.5781613428  0.1011869194 -0.0701071383
+O   0.3073522125  0.2918821403 -0.6761378759
+C  -0.7203900728 -0.0710608804  0.1029877997
+O  -0.6455579367 -0.5102392694  1.2321697054
+N  -1.9527340407  0.0545039831 -0.3895793280
+H   1.6380002349  0.6619240764  0.8632336982
+H   2.3210214335  0.4571459502 -0.7769416595
+H   1.7343172266 -0.9560173187  0.1475670308
+H  -2.3379647191  0.3684003421 -1.2578406222
+H  -2.5368669915 -0.3856258344  0.6425541097
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0140_s_-0.720_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0140_s_-0.720_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..304286367f5da2d8516b928ec6f24d88f193b7c8
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0140_s_-0.720_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=3.320833 q_nh=1.300417 q_oh=2.020417
+C   1.5766003157  0.1009283053 -0.0697652065
+O   0.3046217266  0.2903830245 -0.6735409636
+C  -0.7217990611 -0.0732607989  0.1079654026
+O  -0.6423116426 -0.5118815491  1.2364241963
+N  -1.9505909572  0.0564219535 -0.3933415569
+H   1.6371277129  0.6626098134  0.8632184697
+H   2.3156235107  0.4582232339 -0.7799935596
+H   1.7336509975 -0.9565124906  0.1471893645
+H  -2.3349556572  0.3696909368 -1.2607198751
+H  -2.5738474540 -0.3928909333  0.6558260996
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0141_s_-0.720_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0141_s_-0.720_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cd70f7d29152b78f3e1d18f78e37ef2076c57e01
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0141_s_-0.720_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=3.391667 q_nh=1.335833 q_oh=2.055833
+C   1.5744946948  0.1008466939 -0.0698444627
+O   0.3020565409  0.2897058819 -0.6723344815
+C  -0.7244527230 -0.0748608534  0.1115697252
+O  -0.6379078498 -0.5127247054  1.2391594034
+N  -1.9499737150  0.0575881539 -0.3960903516
+H   1.6363565630  0.6626221916  0.8629008262
+H   2.3127626390  0.4583311204 -0.7806095796
+H   1.7328473887 -0.9563477077  0.1469538878
+H  -2.3324383694  0.3711461946 -1.2641356847
+H  -2.6104237640 -0.4008343267  0.6707298072
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0142_s_-0.720_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0142_s_-0.720_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4b86468685c5ad35647f060253ebd4f46b5dfa9b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0142_s_-0.720_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=3.462500 q_nh=1.371250 q_oh=2.091250
+C   1.5724414796  0.1007591308 -0.0699050462
+O   0.2996316875  0.2890612070 -0.6711934821
+C  -0.7269511528 -0.0764009121  0.1150432592
+O  -0.6337357170 -0.5135188884  1.2417361373
+N  -1.9492357016  0.0587010660 -0.3986871484
+H   1.6355842087  0.6626421499  0.8625834801
+H   2.3098892033  0.4584470142 -0.7812449149
+H   1.7320446279 -0.9561888865  0.1467148830
+H  -2.3298280444  0.3725448394 -1.2673879893
+H  -2.6468889994 -0.4086668378  0.6853671305
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0143_s_-0.720_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0143_s_-0.720_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0d9db08f76f77ecaa3117a0814154849c260e6ff
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0143_s_-0.720_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=3.533333 q_nh=1.406667 q_oh=2.126667
+C   1.5704337176  0.1006662797 -0.0699491983
+O   0.2973285392  0.2884486314 -0.6701169485
+C  -0.7293228959 -0.0778796391  0.1183799177
+O  -0.6297753446 -0.5142623039  1.2441538012
+N  -1.9484101111  0.0597550357 -0.4011264087
+H   1.6348132002  0.6626688533  0.8622672255
+H   2.3070112310  0.4585683421 -0.7818931480
+H   1.7312446268 -0.9560359339  0.1464730005
+H  -2.3270980375  0.3738932331 -1.2704887292
+H  -2.6832569327 -0.4164037046  0.6997750977
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0144_s_-0.720_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0144_s_-0.720_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a0953e97ed651b9d9a56d66758c48356daceca00
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0144_s_-0.720_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=3.604167 q_nh=1.442083 q_oh=2.162083
+C   1.5701217745  0.1004757754 -0.0699649435
+O   0.2903938144  0.2838241947 -0.6633354693
+C  -0.7331976896 -0.0828465872  0.1287326137
+O  -0.6309847543 -0.5197789367  1.2551023204
+N  -1.9463031158  0.0628970118 -0.4028599413
+H   1.6342853153  0.6659757302  0.8643953395
+H   2.2911661452  0.4651782513 -0.7988279663
+H   1.7323134857 -0.9597450327  0.1465448962
+H  -2.3027639875  0.3786724599 -1.2801046273
+H  -2.7214710544 -0.4230141962  0.7118639249
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0145_s_-0.720_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0145_s_-0.720_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0ba685b925e72ee8f4f1e8b88edb74c6cabccdd9
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0145_s_-0.720_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=3.675000 q_nh=1.477500 q_oh=2.197500
+C   1.5679306545  0.1010933176 -0.0720130339
+O   0.2845650382  0.2793055319 -0.6562979411
+C  -0.7413147114 -0.0873962964  0.1377837671
+O  -0.6326452252 -0.5238547733  1.2620097429
+N  -1.9488606012  0.0649612490 -0.4011794550
+H   1.6365685912  0.6660704388  0.8614856997
+H   2.2802749149  0.4686979240 -0.8084903769
+H   1.7356966488 -0.9573323741  0.1456447433
+H  -2.2755404995  0.3838477744 -1.2913909449
+H  -2.7622591750 -0.4314751413  0.7279529309
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0146_s_-0.720_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0146_s_-0.720_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a6c826c9fb52072e32dc9a59d12e34f565f07801
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0146_s_-0.720_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=3.745833 q_nh=1.512917 q_oh=2.232917
+C   1.5657622618  0.1011665157 -0.0724966428
+O   0.2819352436  0.2789311581 -0.6556840752
+C  -0.7436325080 -0.0888317137  0.1410996616
+O  -0.6289496448 -0.5246363987  1.2645813227
+N  -1.9481879905  0.0656330479 -0.4026251989
+H   1.6347493010  0.6660917358  0.8610833120
+H   2.2772837174  0.4690449769 -0.8097585603
+H   1.7338015265 -0.9572547737  0.1453039796
+H  -2.2690604959  0.3854502158 -1.2947416212
+H  -2.7982929290 -0.4393047137  0.7424845316
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0147_s_-0.720_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0147_s_-0.720_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bb7f42b889168cb92c289aa85c1bf1531af73420
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0147_s_-0.720_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=3.816667 q_nh=1.548333 q_oh=2.268333
+C   1.5636816010  0.1012364115 -0.0729629498
+O   0.2794157444  0.2785763659 -0.6551189496
+C  -0.7458940331 -0.0902095053  0.1442692705
+O  -0.6254846560 -0.5253820398  1.2670216198
+N  -1.9475404326  0.0662461511 -0.4039565384
+H   1.6330139181  0.6661239056  0.8606975451
+H   2.2743585720  0.4694004280 -0.8110348771
+H   1.7319991727 -0.9571873626  0.1449758029
+H  -2.2625687926  0.3870117539 -1.2979498092
+H  -2.8343149385 -0.4470626304  0.7568540353
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0148_s_-0.720_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0148_s_-0.720_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b2e549f4fd7cb07d422ce4e2a5297ffbd48a1a40
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0148_s_-0.720_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=3.887500 q_nh=1.583750 q_oh=2.303750
+C   1.5616736430  0.1013035524 -0.0734146943
+O   0.2769968481  0.2782444592 -0.6546062297
+C  -0.7481056645 -0.0915303785  0.1472960201
+O  -0.6222280989 -0.5260914179  1.2693358234
+N  -1.9469244966  0.0667975397 -0.4051741908
+H   1.6313479261  0.6661631884  0.8603241207
+H   2.2714923876  0.4697597578 -0.8123109479
+H   1.7302723746 -0.9571260805  0.1446582629
+H  -2.2560372678  0.3885377503 -1.3010255680
+H  -2.8703207733 -0.4547580038  0.7710839452
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0149_s_-0.720_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0149_s_-0.720_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0f6ba9c0cdb434045e694386079ab4a10c104cbb
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0149_s_-0.720_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=3.958333 q_nh=1.619167 q_oh=2.339167
+C   1.5597268476  0.1013688513 -0.0738553454
+O   0.2746735506  0.2779361961 -0.6541449187
+C  -0.7502818556 -0.0927970031  0.1501864858
+O  -0.6191648004 -0.5267658858  1.2715302078
+N  -1.9463526493  0.0672857917 -0.4062791914
+H   1.6297418959  0.6662070417  0.8599591522
+H   2.2686777229  0.4701220562 -0.8135868991
+H   1.7286101999 -0.9570675193  0.1443498348
+H  -2.2494281727  0.3900346798 -1.3039810605
+H  -2.9063108591 -0.4623999560  0.7851963436
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0150_s_-0.720_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0150_s_-0.720_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a2cc1e9236827085b92ed36135de6908a82ac63c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0150_s_-0.720_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=4.029167 q_nh=1.654583 q_oh=2.374583
+C   1.5578314333  0.1014303062 -0.0742806177
+O   0.2724377343  0.2776576381 -0.6537424247
+C  -0.7524093879 -0.0940047259  0.1529340871
+O  -0.6162692791 -0.5273986800  1.2735973513
+N  -1.9458202896  0.0677088454 -0.4072787320
+H   1.6281800781  0.6662556093  0.8596078251
+H   2.2659146875  0.4704809759 -0.8148479060
+H   1.7269935579 -0.9570174059  0.1440506929
+H  -2.2427588758  0.3915004825 -1.3068128682
+H  -2.9422747831 -0.4699935777  0.7992039949
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0151_s_-0.720_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0151_s_-0.720_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2e12715bd1421ec0593621f6aff582282339a246
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0151_s_-0.720_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.720000 sigma=4.100000 q_nh=1.690000 q_oh=2.410000
+C   1.5559787823  0.1014895195 -0.0746955403
+O   0.2702784083  0.2774038676 -0.6533878238
+C  -0.7545157388 -0.0951591632  0.1555496493
+O  -0.6135349025 -0.5279960702  1.2755525738
+N  -1.9453410612  0.0680649620 -0.4081760783
+H   1.6266641668  0.6663043391  0.8592603348
+H   2.2631915659  0.4708372027 -0.8160992388
+H   1.7254239653 -0.9569652522  0.1437588496
+H  -2.2359799108  0.3929470518 -1.3095399244
+H  -2.9782159096 -0.4775459749  0.8131257984
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0152_s_-0.600_sig_2.400.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0152_s_-0.600_sig_2.400.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b6b14e93137d52ad279ee897dea5b48e79050ab5
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0152_s_-0.600_sig_2.400.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=2.400000 q_nh=0.900000 q_oh=1.500000
+C   1.6280009850  0.1013760343 -0.0643224947
+O   0.3689560628  0.3033538085 -0.6995411872
+C  -0.6724001353 -0.0386317357  0.0257913720
+O  -0.7410595003 -0.4896730811  1.1641352467
+N  -1.9492728480  0.0387043359 -0.3481798016
+H   1.6750504722  0.6649693843  0.8684095415
+H   2.3838916274  0.4539987763 -0.7607413127
+H   1.7742613541 -0.9579997023  0.1513860690
+H  -2.4077217088  0.3396796817 -1.1898273012
+H  -2.0617856729 -0.2939144146  0.4804972419
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0153_s_-0.600_sig_2.471.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0153_s_-0.600_sig_2.471.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..87ad6d23f3c72a447ef1d6806381d6d36af97f61
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0153_s_-0.600_sig_2.471.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=2.470833 q_nh=0.935417 q_oh=1.535417
+C   1.6235551394  0.1010234432 -0.0640423933
+O   0.3620262874  0.3009931487 -0.6948509592
+C  -0.6786376255 -0.0424440461  0.0344320073
+O  -0.7325246376 -0.4928802513  1.1732050286
+N  -1.9517473027  0.0404571970 -0.3524979133
+H   1.6726645109  0.6649738922  0.8686685253
+H   2.3756624599  0.4550583963 -0.7641994186
+H   1.7718011359 -0.9583822995  0.1514879940
+H  -2.4038541230  0.3421834511 -1.1960542391
+H  -2.1014872619 -0.3052430743  0.5036992681
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0154_s_-0.600_sig_2.542.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0154_s_-0.600_sig_2.542.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5db7a67034182f46ee5fa744b1a83e4120feccd7
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0154_s_-0.600_sig_2.542.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=2.541667 q_nh=0.970833 q_oh=1.570833
+C   1.6197188489  0.1008756028 -0.0642063148
+O   0.3556351992  0.2985953873 -0.6896108717
+C  -0.6838812983 -0.0459771729  0.0426902620
+O  -0.7240468211 -0.4958545219  1.1818901869
+N  -1.9532507754  0.0423539963 -0.3571120457
+H   1.6691765297  0.6652275197  0.8685720913
+H   2.3690572454  0.4562688697 -0.7678842408
+H   1.7681902416 -0.9588741706  0.1510886216
+H  -2.3991385834  0.3447020161 -1.2023924039
+H  -2.1398542683 -0.3160882886  0.5256198652
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0155_s_-0.600_sig_2.612.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0155_s_-0.600_sig_2.612.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3761766569b2833c59fcf33831233975a081f675
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0155_s_-0.600_sig_2.612.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=2.612500 q_nh=1.006250 q_oh=1.606250
+C   1.6157402869  0.1005991182 -0.0640592433
+O   0.3498054503  0.2968619957 -0.6863675687
+C  -0.6890053963 -0.0493533916  0.0503906917
+O  -0.7158668262 -0.4982443900  1.1888383109
+N  -1.9541753164  0.0440689459 -0.3610704311
+H   1.6668799523  0.6653066075  0.8687448864
+H   2.3615249674  0.4572227834 -0.7710235163
+H   1.7658530510 -0.9592345641  0.1510958100
+H  -2.3934225601  0.3473067627 -1.2085792667
+H  -2.1783363962 -0.3267000473  0.5471262588
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0156_s_-0.600_sig_2.683.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0156_s_-0.600_sig_2.683.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e321c6625ae679d548c5bf44000921477496f334
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0156_s_-0.600_sig_2.683.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=2.683333 q_nh=1.041667 q_oh=1.641667
+C   1.6103545344  0.1009965304 -0.0658171274
+O   0.3427833278  0.2961931292 -0.6834786189
+C  -0.6912179539 -0.0534357498  0.0613687536
+O  -0.7027930336 -0.5012669505  1.1997941343
+N  -1.9508644710  0.0451231709 -0.3643257692
+H   1.6529873925  0.6651380449  0.8680015093
+H   2.3530258627  0.4590255678 -0.7765261564
+H   1.7511044128 -0.9602917775  0.1497547429
+H  -2.3770378069  0.3514422501 -1.2181972916
+H  -2.2096807434 -0.3376792203  0.5692404657
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0157_s_-0.600_sig_2.754.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0157_s_-0.600_sig_2.754.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3e16c939e90687430663ade16863b5f3d1177d36
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0157_s_-0.600_sig_2.754.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=2.754167 q_nh=1.077083 q_oh=1.677083
+C   1.6067272828  0.1007255769 -0.0656280849
+O   0.3386912916  0.2954099272 -0.6821097944
+C  -0.6949602523 -0.0558483410  0.0669053244
+O  -0.6956412153 -0.5030564609  1.2053526714
+N  -1.9509175486  0.0463980826 -0.3674078328
+H   1.6505407255  0.6652119409  0.8678817722
+H   2.3463302604  0.4594219713 -0.7783276930
+H   1.7485241814 -0.9604550320  0.1494840302
+H  -2.3709774667  0.3535652220 -1.2230348549
+H  -2.2479658883 -0.3479831190  0.5898456648
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0158_s_-0.600_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0158_s_-0.600_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a9b57f3ace3e942c081752eb06e28e900a3233e3
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0158_s_-0.600_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=2.825000 q_nh=1.112500 q_oh=1.712500
+C   1.5911044363  0.1017445205 -0.0697558990
+O   0.3274237511  0.2978228884 -0.6871479110
+C  -0.6982059261 -0.0581020494  0.0738762105
+O  -0.6798175456 -0.5043050393  1.2124591881
+N  -1.9473237712  0.0459798451 -0.3683140938
+H   1.6413284537  0.6614208799  0.8649490208
+H   2.3376316495  0.4563160406 -0.7729419609
+H   1.7376498832 -0.9567144548  0.1491075701
+H  -2.3487167120  0.3574193705 -1.2309348486
+H  -2.2776421529 -0.3594893301  0.6135926047
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0159_s_-0.600_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0159_s_-0.600_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..997fc8d028af1b0fa52025b1239c6673d51a4a9b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0159_s_-0.600_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=2.895833 q_nh=1.147917 q_oh=1.747917
+C   1.5883021738  0.1016326294 -0.0698077418
+O   0.3230177503  0.2968962366 -0.6853376683
+C  -0.7036344910 -0.0600911570  0.0781477107
+O  -0.6722348888 -0.5052170850  1.2158996259
+N  -1.9497607222  0.0471228066 -0.3716026425
+H   1.6409495135  0.6614147839  0.8648709403
+H   2.3353542804  0.4561487993 -0.7729039733
+H   1.7371997411 -0.9566667448  0.1490022340
+H  -2.3463735256  0.3596170563 -1.2363257203
+H  -2.3147867241 -0.3695548560  0.6338069343
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0160_s_-0.600_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0160_s_-0.600_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..45a30e14ba438746b98b849d198eab4c0955e9c5
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0160_s_-0.600_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=2.966667 q_nh=1.183333 q_oh=1.783333
+C   1.5893258257  0.1011244139 -0.0685639189
+O   0.3226862551  0.2952026703 -0.6819847298
+C  -0.7058846915 -0.0622005309  0.0825812440
+O  -0.6695334232 -0.5067743121  1.2198053040
+N  -1.9496887903  0.0490407070 -0.3756248415
+H   1.6410886028  0.6624591334  0.8650522772
+H   2.3315077976  0.4573204806 -0.7759104146
+H   1.7376619422 -0.9574475305  0.1485813219
+H  -2.3486107517  0.3605821589 -1.2389493984
+H  -2.3547628546 -0.3783948076  0.6507725772
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0161_s_-0.600_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0161_s_-0.600_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..281c8cb1f681040496553a5a2424e0b7fcc3b0f8
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0161_s_-0.600_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=3.037500 q_nh=1.218750 q_oh=1.818750
+C   1.5865784003  0.1010581055 -0.0687326112
+O   0.3189140324  0.2943519270 -0.6803931102
+C  -0.7096850687 -0.0641299569  0.0869173941
+O  -0.6633484663 -0.5077025884  1.2230495709
+N  -1.9503527664  0.0503094723 -0.3789201684
+H   1.6404269500  0.6623622469  0.8647783028
+H   2.3287615346  0.4572486598 -0.7761271151
+H   1.7369216895 -0.9572239866  0.1484237686
+H  -2.3462080640  0.3623387951 -1.2431881301
+H  -2.3915898692 -0.3877763600  0.6692888685
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0162_s_-0.600_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0162_s_-0.600_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f3674e3b8c46e9f950f02aa574b763f83c3d9cc3
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0162_s_-0.600_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=3.108333 q_nh=1.254167 q_oh=1.854167
+C   1.5840815170  0.1009957285 -0.0688861413
+O   0.3154501775  0.2935237790 -0.6788409526
+C  -0.7132204535 -0.0659899677  0.0911015301
+O  -0.6575942284 -0.5086236017  1.2262039058
+N  -1.9507971509  0.0515814783 -0.3821730392
+H   1.6398039791  0.6622852513  0.8644945979
+H   2.3261797864  0.4572157699 -0.7764032394
+H   1.7362340958 -0.9570064027  0.1482573105
+H  -2.3440801569  0.3640101341 -1.2472320074
+H  -2.4282083409 -0.3969555425  0.6873254993
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0163_s_-0.600_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0163_s_-0.600_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..048b8af03789b34f04ec2a179a1e77938ef6a814
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0163_s_-0.600_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=3.179167 q_nh=1.289583 q_oh=1.889583
+C   1.5817682441  0.1009321467 -0.0690189567
+O   0.3122709825  0.2927319699 -0.6773582112
+C  -0.7165335145 -0.0677825643  0.0951369433
+O  -0.6522167893 -0.5095127414  1.2292168753
+N  -1.9510377661  0.0528295100 -0.3853233687
+H   1.6392022861  0.6622246960  0.8642030785
+H   2.3236844974  0.4572101481 -0.7767252156
+H   1.7355772476 -0.9567942968  0.1480816590
+H  -2.3420733493  0.3656044485 -1.2510843906
+H  -2.4646625306 -0.4059666615  0.7049613863
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0164_s_-0.600_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0164_s_-0.600_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..62f041d56aed56680a558a1620a3c8e7d20ce90d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0164_s_-0.600_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=3.250000 q_nh=1.325000 q_oh=1.925000
+C   1.5795855460  0.1008667997 -0.0691348331
+O   0.3093359225  0.2919833448 -0.6759591379
+C  -0.7196590080 -0.0695090882  0.0990271679
+O  -0.6471632879 -0.5103519351  1.2320538402
+N  -1.9511014074  0.0540360188 -0.3883380958
+H   1.6386134330  0.6621743798  0.8639056735
+H   2.3212482351  0.4572194747 -0.7770709397
+H   1.7349388281 -0.9565851241  0.1478994042
+H  -2.3401002014  0.3671295724 -1.2547560150
+H  -2.5009730344 -0.4148361485  0.7222586279
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0165_s_-0.600_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0165_s_-0.600_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fafafc7200658978ab96b79113543d4a614d8776
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0165_s_-0.600_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=3.320833 q_nh=1.360417 q_oh=1.960417
+C   1.5775014612  0.1007995460 -0.0692365182
+O   0.3066025366  0.2912765780 -0.6746409905
+C  -0.7226214060 -0.0711712422  0.1027762435
+O  -0.6423925449 -0.5111329693  1.2347019122
+N  -1.9510127195  0.0551938441 -0.3912076536
+H   1.6380345343  0.6621302476  0.8636045362
+H   2.3188620905  0.4572366295 -0.7774266339
+H   1.7343138029 -0.9563777389  0.1477132109
+H  -2.3381214344  0.3685905365 -1.2582557034
+H  -2.5371493269 -0.4235809116  0.7392577869
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0166_s_-0.600_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0166_s_-0.600_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..13fb445d9ded29f914594bf0c741ee1595b11dd5
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0166_s_-0.600_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=3.391667 q_nh=1.395833 q_oh=1.995833
+C   1.5754977568  0.1007311939 -0.0693276200
+O   0.3040409822  0.2906118270 -0.6734038573
+C  -0.7254526107 -0.0727667572  0.1063763629
+O  -0.6378764313 -0.5118511914  1.2371551073
+N  -1.9508110130  0.0562944499 -0.3939207423
+H   1.6374687832  0.6620901010  0.8633024941
+H   2.3165335743  0.4572566201 -0.7777809178
+H   1.7337041194 -0.9561724462  0.1475254977
+H  -2.3361020249  0.3699943868 -1.2615970331
+H  -2.5732067886 -0.4322198948  0.7560044455
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0167_s_-0.600_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0167_s_-0.600_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b66c72ed2e034778b62cc465e1901ee64cba99a7
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0167_s_-0.600_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=3.462500 q_nh=1.431250 q_oh=2.031250
+C   1.5735641267  0.1006618512 -0.0694095028
+O   0.3016283628  0.2899859993 -0.6722419674
+C  -0.7281729471 -0.0742941535  0.1098215248
+O  -0.6335972598 -0.5125096657  1.2394240604
+N  -1.9505258511  0.0573348382 -0.3964757498
+H   1.6369190044  0.6620536867  0.8630017059
+H   2.3142619976  0.4572786452 -0.7781323048
+H   1.7331123270 -0.9559703732  0.1473376608
+H  -2.3340188903  0.3713470151 -1.2647916707
+H  -2.6091579093 -0.4407662352  0.7725305363
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0168_s_-0.600_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0168_s_-0.600_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f8d1691cf8c5860140b601dccc9b8c877b987995
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0168_s_-0.600_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=3.533333 q_nh=1.466667 q_oh=2.066667
+C   1.5719289233  0.1004026457 -0.0690632920
+O   0.2991702753  0.2888537804 -0.6703954167
+C  -0.7295134867 -0.0761491518  0.1139886965
+O  -0.6305644224 -0.5140160549  1.2433153145
+N  -1.9482451857  0.0588265526 -0.3992747800
+H   1.6359529723  0.6627076959  0.8631687372
+H   2.3088094102  0.4583124608 -0.7811248887
+H   1.7323119242 -0.9565832701  0.1470897382
+H  -2.3299756432  0.3726310770 -1.2674998126
+H  -2.6452232509 -0.4485610372  0.7872708466
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0169_s_-0.600_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0169_s_-0.600_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ffd42259f1f874d86a0e16fba1fe5af8d67eba2d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0169_s_-0.600_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=3.604167 q_nh=1.502083 q_oh=2.102083
+C   1.5700000167  0.1003047711 -0.0690859967
+O   0.2969837518  0.2882853137 -0.6693891389
+C  -0.7318310176 -0.0775844644  0.1172364548
+O  -0.6267381346 -0.5146822383  1.2455196182
+N  -1.9475315332  0.0597662399 -0.4014818611
+H   1.6352530098  0.6627323811  0.8628797774
+H   2.3060249753  0.4584263063 -0.7817493483
+H   1.7315792125 -0.9564432148  0.1468705779
+H  -2.3271600613  0.3739171684 -1.2704107031
+H  -2.6809589467 -0.4568839337  0.8032634124
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0170_s_-0.600_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0170_s_-0.600_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..87650ebe85bb2700ce6539b7aa2529e6c5fedab0
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0170_s_-0.600_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=3.675000 q_nh=1.537500 q_oh=2.137500
+C   1.5701685633  0.1001599893 -0.0690900915
+O   0.2910029998  0.2841193518 -0.6633390622
+C  -0.7359606096 -0.0821648191  0.1265719986
+O  -0.6279509278 -0.5199626001  1.2557557275
+N  -1.9455863959  0.0622783668 -0.4022547115
+H   1.6348816926  0.6657198911  0.8652240780
+H   2.2908422628  0.4649209893 -0.7984109721
+H   1.7326731306 -0.9600545925  0.1473723788
+H  -2.3036880252  0.3787097196 -1.2798969888
+H  -2.7193131177 -0.4643149099  0.8175619629
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0171_s_-0.600_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0171_s_-0.600_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ff574ec9bbf446c0bd1bf881ac486b7181540d48
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0171_s_-0.600_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=3.745833 q_nh=1.572917 q_oh=2.172917
+C   1.5679671352  0.1008331098 -0.0712232412
+O   0.2849661973  0.2795140014 -0.6559737272
+C  -0.7437631315 -0.0868326489  0.1358753741
+O  -0.6293415591 -0.5240140050  1.2625215692
+N  -1.9484424043  0.0641498634 -0.4009314719
+H   1.6371497876  0.6656470535  0.8621610832
+H   2.2800918526  0.4684260386 -0.8080945992
+H   1.7359378980 -0.9573911809  0.1465772213
+H  -2.2765056645  0.3839503442 -1.2908565343
+H  -2.7592135862 -0.4732343673  0.8351652581
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0172_s_-0.600_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0172_s_-0.600_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2290d2003349d5321a78c45e390d98d9ba85672f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0172_s_-0.600_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=3.816667 q_nh=1.608333 q_oh=2.208333
+C   1.5658376103  0.1009044703 -0.0716996800
+O   0.2823651824  0.2791561966 -0.6553670272
+C  -0.7460921782 -0.0882550022  0.1391709613
+O  -0.6257802919 -0.5247532266  1.2649904115
+N  -1.9478885021  0.0646523185 -0.4021529191
+H   1.6353548036  0.6657050957  0.8617739744
+H   2.2770539712  0.4688079175 -0.8094585981
+H   1.7340631044 -0.9573498505  0.1462221416
+H  -2.2695792546  0.3855812372 -1.2941193462
+H  -2.7946055459 -0.4816745609  0.8513754252
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0173_s_-0.600_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0173_s_-0.600_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e56b685e59f6a00391f68e03cf01fda4de20e2bc
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0173_s_-0.600_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=3.887500 q_nh=1.643750 q_oh=2.243750
+C   1.5637780624  0.1009740845 -0.0721646589
+O   0.2798637287  0.2788160769 -0.6548060775
+C  -0.7483888169 -0.0896248182  0.1423284070
+O  -0.6224357898 -0.5254623744  1.2673416102
+N  -1.9473799421  0.0650957689 -0.4032609151
+H   1.6336369594  0.6657703563  0.8613930936
+H   2.2740566537  0.4691983644 -0.8108360067
+H   1.7322735222 -0.9573089157  0.1458761264
+H  -2.2625624321  0.3871862106 -1.2972662363
+H  -2.8299810504 -0.4900574457  0.8674610331
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0174_s_-0.600_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0174_s_-0.600_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9f642479c2dca482306d7e60ca6b1caee005f989
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0174_s_-0.600_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=3.958333 q_nh=1.679167 q_oh=2.279167
+C   1.5617737920  0.1010417048 -0.0726190392
+O   0.2774483939  0.2784958397 -0.6542904339
+C  -0.7506475840 -0.0909398313  0.1453472548
+O  -0.6192872143 -0.5261368765  1.2695717660
+N  -1.9469154792  0.0654766438 -0.4042590427
+H   1.6319807265  0.6658396385  0.8610163451
+H   2.2710956273  0.4695921800 -0.8122167050
+H   1.7305506820 -0.9572667175  0.1455376986
+H  -2.2554407241  0.3887664718 -1.3002964806
+H  -2.8653350248 -0.4983894696  0.8834370630
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0175_s_-0.600_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0175_s_-0.600_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..871296dfa8e13a7dc128d59116e1a4d6470bbeb8
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0175_s_-0.600_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=4.029167 q_nh=1.714583 q_oh=2.314583
+C   1.5598138145  0.1011072183 -0.0730633999
+O   0.2751121039  0.2781992123 -0.6538238929
+C  -0.7528836694 -0.0922001049  0.1482275862
+O  -0.6163105051 -0.5267755679  1.2716853270
+N  -1.9465035068  0.0657939871 -0.4051527121
+H   1.6303731757  0.6659114522  0.8606428737
+H   2.2681723044  0.4699850934 -0.8135909532
+H   1.7288788931 -0.9572232042  0.1452049670
+H  -2.2481980107  0.3903261869 -1.3032200956
+H  -2.9006571830 -0.5066789961  0.8993247627
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0176_s_-0.600_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0176_s_-0.600_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b5db960e68c5d2a86fa665830b1383092a776cce
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0176_s_-0.600_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.600000 sigma=4.100000 q_nh=1.750000 q_oh=2.350000
+C   1.5578910257  0.1011707568 -0.0734988800
+O   0.2728470665  0.2779255274 -0.6534019272
+C  -0.7551037820 -0.0934074270  0.1509749039
+O  -0.6134953456 -0.5273797630  1.2736892480
+N  -1.9461502368  0.0660448302 -0.4059489369
+H   1.6288102352  0.6659842694  0.8602708151
+H   2.2652783663  0.4703763157 -0.8149597876
+H   1.7272531598 -0.9571764679  0.1448776503
+H  -2.2408146421  0.3918718664 -1.3060443999
+H  -2.9359477853 -0.5149308196  0.9151370352
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0177_s_-0.480_sig_2.400.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0177_s_-0.480_sig_2.400.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3ad8259f9009b2d1e676ab9de7aec711c6b3127b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0177_s_-0.480_sig_2.400.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=2.400000 q_nh=0.960000 q_oh=1.440000
+C   1.6264314004  0.1016518755 -0.0651412357
+O   0.3683926746  0.3039138489 -0.7005779385
+C  -0.6746485360 -0.0364360435  0.0198259777
+O  -0.7383376488 -0.4903281658  1.1663593519
+N  -1.9483064076  0.0378600662 -0.3466651009
+H   1.6717823086  0.6649651592  0.8676605568
+H   2.3847512064  0.4536563768 -0.7599558655
+H   1.7708918474 -0.9577968232  0.1508125652
+H  -2.4031171352  0.3406381200 -1.1913035847
+H  -2.0244043024 -0.3161756520  0.5424174760
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0178_s_-0.480_sig_2.471.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0178_s_-0.480_sig_2.471.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..447f23c36e812fc7bb917456dffa0918c0370f59
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0178_s_-0.480_sig_2.471.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=2.470833 q_nh=0.995417 q_oh=1.475417
+C   1.6225345874  0.1012324248 -0.0646258986
+O   0.3618071090  0.3015329189 -0.6956917876
+C  -0.6807613530 -0.0400755276  0.0280514100
+O  -0.7301193910 -0.4934789828  1.1752843038
+N  -1.9510523274  0.0395473201 -0.3510154260
+H   1.6695317397  0.6650405517  0.8681867141
+H   2.3769153575  0.4547692765 -0.7634778069
+H   1.7685468563 -0.9584144815  0.1510365846
+H  -2.3999275870  0.3429837722 -1.1971587254
+H  -2.0641347000 -0.3280793507  0.5670898798
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0179_s_-0.480_sig_2.542.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0179_s_-0.480_sig_2.542.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8ae019328fba13fa76e39f8627c5916303235e5b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0179_s_-0.480_sig_2.542.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=2.541667 q_nh=1.030833 q_oh=1.510833
+C   1.6188542855  0.1008558363 -0.0641919188
+O   0.3559224514  0.2995074434 -0.6916766011
+C  -0.6861739532 -0.0435056129  0.0358267705
+O  -0.7221064956 -0.4961740937  1.1829867617
+N  -1.9529440199  0.0412651512 -0.3552695068
+H   1.6674709718  0.6651432571  0.8685768751
+H   2.3694328542  0.4557962679 -0.7667624491
+H   1.7664262946 -0.9589256573  0.1511773494
+H  -2.3957146306  0.3453799533 -1.2029548303
+H  -2.1031876657 -0.3395573189  0.5907846436
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0180_s_-0.480_sig_2.612.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0180_s_-0.480_sig_2.612.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..55aa0bb2f4c233529a6e737a39ffa5ea0e2a84c4
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0180_s_-0.480_sig_2.612.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=2.612500 q_nh=1.066250 q_oh=1.546250
+C   1.6151350364  0.1005493733 -0.0639313802
+O   0.3504395885  0.2977531921 -0.6883373766
+C  -0.6909152603 -0.0467862435  0.0433210756
+O  -0.7144351842 -0.4985452475  1.1897868856
+N  -1.9539756326  0.0429581755 -0.3593013979
+H   1.6654962798  0.6651839382  0.8688127202
+H   2.3621409924  0.4567207604 -0.7697958111
+H   1.7644017611 -0.9592674963  0.1512776668
+H  -2.3906599705  0.3477637239 -1.2085799496
+H  -2.1417136021 -0.3506913350  0.6136752638
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0181_s_-0.480_sig_2.683.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0181_s_-0.480_sig_2.683.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e57204a437bc02632aef0ddbffe68a4784aaaaa0
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0181_s_-0.480_sig_2.683.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=2.683333 q_nh=1.101667 q_oh=1.581667
+C   1.6075027184  0.1012212660 -0.0666426236
+O   0.3422931932  0.2980717815 -0.6871359594
+C  -0.6918940452 -0.0514224724  0.0564886276
+O  -0.6998883122 -0.5018979822  1.2023868067
+N  -1.9482037051  0.0436281808 -0.3616271815
+H   1.6479821135  0.6641984197  0.8675231501
+H   2.3510327816  0.4584081874 -0.7755035502
+H   1.7455348486 -0.9598358313  0.1497294917
+H  -2.3673998947  0.3524604316 -1.2194532688
+H  -2.1708224767 -0.3625571324  0.6379346335
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0182_s_-0.480_sig_2.754.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0182_s_-0.480_sig_2.754.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..02d7e44c71a293dd1449f5b40472d479f03e8e7b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0182_s_-0.480_sig_2.754.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=2.754167 q_nh=1.137083 q_oh=1.617083
+C   1.6022266149  0.1010321015 -0.0668154119
+O   0.3373879600  0.2979294336 -0.6869541831
+C  -0.6960660531 -0.0537531814  0.0620689439
+O  -0.6911206141 -0.5034026158  1.2077889227
+N  -1.9484312679  0.0443896385 -0.3638754018
+H   1.6447255875  0.6637327013  0.8670072493
+H   2.3438189728  0.4581114981 -0.7759007130
+H   1.7418764799 -0.9594359031  0.1493885110
+H  -2.3584543799  0.3549896980 -1.2251282644
+H  -2.2075213256 -0.3739126053  0.6612363395
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0183_s_-0.480_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0183_s_-0.480_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..38719c6979fba277cf99b766c7f0e73be244f385
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0183_s_-0.480_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=2.825000 q_nh=1.172500 q_oh=1.652500
+C   1.5981674060  0.1008399539 -0.0668241173
+O   0.3330908802  0.2970597938 -0.6853686286
+C  -0.6996753284 -0.0558140153  0.0667982360
+O  -0.6841789329 -0.5046274414  1.2118988756
+N  -1.9490689295  0.0455947948 -0.3670204440
+H   1.6436132778  0.6635403935  0.8666632433
+H   2.3387939477  0.4579608589 -0.7762589990
+H   1.7405995703 -0.9591115040  0.1491934665
+H  -2.3538954682  0.3567854606 -1.2292450540
+H  -2.2450726785 -0.3845395341  0.6827997739
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0184_s_-0.480_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0184_s_-0.480_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b38ea9a2985e9a69f2b5f7fc612286c981f7bf37
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0184_s_-0.480_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=2.895833 q_nh=1.207917 q_oh=1.687917
+C   1.5936958491  0.1008032967 -0.0672448960
+O   0.3281658102  0.2962186236 -0.6838300247
+C  -0.7034527109 -0.0579732434  0.0718560007
+O  -0.6768086257 -0.5057810479  1.2159629073
+N  -1.9494492912  0.0468671402 -0.3704077512
+H   1.6424511825  0.6631086753  0.8661482444
+H   2.3346187446  0.4576232796 -0.7761005001
+H   1.7392186631 -0.9585226796  0.1490319841
+H  -2.3495249121  0.3587012452 -1.2337290408
+H  -2.2813006692 -0.3948711396  0.7037452308
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0185_s_-0.480_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0185_s_-0.480_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fde1dd5abc901fbf6b84039922aac24c5644ee5e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0185_s_-0.480_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=2.966667 q_nh=1.243333 q_oh=1.723333
+C   1.5899591508  0.1007763465 -0.0676096591
+O   0.3235905991  0.2953529330 -0.6821985764
+C  -0.7074461662 -0.0600792407  0.0767132972
+O  -0.6697315564 -0.5068512349  1.2197581473
+N  -1.9501315699  0.0481428410 -0.3738190485
+H   1.6415449032  0.6627879569  0.8657245141
+H   2.3313230629  0.4573615088 -0.7759876881
+H   1.7381448615 -0.9580607786  0.1488835202
+H  -2.3461391460  0.3606315205 -1.2383470296
+H  -2.3171561397 -0.4050127621  0.7242796457
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0186_s_-0.480_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0186_s_-0.480_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cd31db5fd79e90068513aaebb0395db799fc09cd
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0186_s_-0.480_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=3.037500 q_nh=1.278750 q_oh=1.758750
+C   1.5868599536  0.1007365523 -0.0678764928
+O   0.3195477904  0.2945059466 -0.6805811533
+C  -0.7113380381 -0.0620933674  0.0813099523
+O  -0.6632000098 -0.5078320900  1.2232231755
+N  -1.9508598756  0.0493934762 -0.3771338837
+H   1.6408185174  0.6625753388  0.8653735278
+H   2.3285170206  0.4571886480 -0.7759993538
+H   1.7372961385 -0.9577123389  0.1487346885
+H  -2.3434262906  0.3624724833 -1.2427914939
+H  -2.3529691368 -0.4149846486  0.7444108821
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0187_s_-0.480_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0187_s_-0.480_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..24a3b17380902c3a0a44151935d51b51c9a90943
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0187_s_-0.480_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=3.108333 q_nh=1.314167 q_oh=1.794167
+C   1.5841686270  0.1006884948 -0.0680811398
+O   0.3159248457  0.2936934873 -0.6790222908
+C  -0.7150388983 -0.0640221723  0.0856921372
+O  -0.6571594039 -0.5087315039  1.2263945269
+N  -1.9514792517  0.0506129189 -0.3803301596
+H   1.6401936311  0.6624222021  0.8650551479
+H   2.3259888012  0.4570715746 -0.7760922466
+H   1.7365757046 -0.9574209472  0.1485831363
+H  -2.3410980638  0.3642106582 -1.2470002579
+H  -2.3887251271 -0.4247943684  0.7641513752
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0188_s_-0.480_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0188_s_-0.480_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..268f617adb7f76deda8a07851352f9ecc8afbd42
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0188_s_-0.480_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=3.179167 q_nh=1.349583 q_oh=1.829583
+C   1.5817444309  0.1006352484 -0.0682462145
+O   0.3126307423  0.2929121020 -0.6775207842
+C  -0.7185180278 -0.0658765724  0.0898998978
+O  -0.6515455351 -0.5095636001  1.2293209316
+N  -1.9519306152  0.0518028309 -0.3834106423
+H   1.6396295122  0.6623065751  0.8647532857
+H   2.3236211832  0.4569956071 -0.7762506561
+H   1.7359338667 -0.9571629337  0.1484286558
+H  -2.3390033363  0.3658521324 -1.2509746193
+H  -2.4243934114 -0.4344472040  0.7835147985
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0189_s_-0.480_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0189_s_-0.480_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..951320e745f0a1009b12c05cd4af4f0d80959221
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0189_s_-0.480_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=3.250000 q_nh=1.385000 q_oh=1.865000
+C   1.5795105424  0.1005767335 -0.0683799900
+O   0.3096019901  0.2921604931 -0.6760780324
+C  -0.7217827589 -0.0676586244  0.0939417468
+O  -0.6463092343 -0.5103403134  1.2320421141
+N  -1.9522002091  0.0529587882 -0.3863667263
+H   1.6391019134  0.6622189993  0.8644616309
+H   2.3213377312  0.4569534247 -0.7764695847
+H   1.7353414098 -0.9569290101  0.1482705392
+H  -2.3370251422  0.3674073430 -1.2547288298
+H  -2.4599626126 -0.4439552682  0.8025314050
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0190_s_-0.480_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0190_s_-0.480_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..95ba8c1fd0d811e44f9918ed8b2835745d2dd6af
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0190_s_-0.480_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=3.320833 q_nh=1.420417 q_oh=1.900417
+C   1.5774177816  0.1005127966 -0.0684875606
+O   0.3067991064  0.2914403968 -0.6747002809
+C  -0.7248545144 -0.0693687885  0.0978187806
+O  -0.6414135260 -0.5110692556  1.2345848785
+N  -1.9522984256  0.0540728134 -0.3891837353
+H   1.6385955285  0.6621538112  0.8641753370
+H   2.3190874077  0.4569394163 -0.7767442814
+H   1.7347795766 -0.9567129292  0.1481072185
+H  -2.3350646800  0.3688874544 -1.2582799877
+H  -2.4954350211 -0.4533342698  0.8212394130
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0191_s_-0.480_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0191_s_-0.480_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fe8d60f4846fbe2786b1ceda67b9fea4f78c43db
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0191_s_-0.480_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=3.391667 q_nh=1.455833 q_oh=1.935833
+C   1.5759724063  0.1002497816 -0.0680889733
+O   0.3044793249  0.2903393300 -0.6728366958
+C  -0.7267515936 -0.0711616211  0.1017641825
+O  -0.6380664762 -0.5124160936  1.2381107784
+N  -1.9506181429  0.0554707912 -0.3919946149
+H   1.6379317340  0.6627274350  0.8644050751
+H   2.3142825244  0.4578370442 -0.7793484089
+H   1.7342611313 -0.9572814393  0.1479683138
+H  -2.3318470832  0.3701689882 -1.2610236996
+H  -2.5315356928 -0.4621040718  0.8384938110
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0192_s_-0.480_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0192_s_-0.480_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b9de4aad00d66188b8afebcb1b76e184840a691e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0192_s_-0.480_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=3.462500 q_nh=1.491250 q_oh=1.971250
+C   1.5739669469  0.1001500926 -0.0681123358
+O   0.3020372404  0.2896783014 -0.6716253814
+C  -0.7293010904 -0.0727713451  0.1054237137
+O  -0.6337884349 -0.5131613173  1.2405704043
+N  -1.9501260983  0.0564995561 -0.3944659178
+H   1.6372728100  0.6627444100  0.8641377415
+H   2.3114375906  0.4579523197 -0.7799873770
+H   1.7335634296 -0.9571454320  0.1477707678
+H  -2.3292005751  0.3715479084 -1.2641974506
+H  -2.5668159721 -0.4712105045  0.8565505710
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0193_s_-0.480_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0193_s_-0.480_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a312b88af9129132d36a7cde11e5f144396e80f9
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0193_s_-0.480_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=3.533333 q_nh=1.526667 q_oh=2.006667
+C   1.5719992269  0.1000449448 -0.0681204176
+O   0.2997252435  0.2890499962 -0.6704842178
+C  -0.7317127992 -0.0743200042  0.1089458498
+O  -0.6297307310 -0.5138643013  1.2428889393
+N  -1.9495248150  0.0574732627 -0.3967849383
+H   1.6366070125  0.6627712852  0.8638698246
+H   2.3085476519  0.4580799248 -0.7806599680
+H   1.7328612765 -0.9570166040  0.1475680961
+H  -2.3264019223  0.3728823308 -1.2672270612
+H  -2.6019853813 -0.4802249023  0.8743905047
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0194_s_-0.480_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0194_s_-0.480_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..26a25d62e4c0d64a00536222dc0cd9f02a07a68b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0194_s_-0.480_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=3.604167 q_nh=1.562083 q_oh=2.042083
+C   1.5700606514  0.0999345061 -0.0681143564
+O   0.2975254260  0.2884555227 -0.6694144080
+C  -0.7340144230 -0.0758057791  0.1123242933
+O  -0.6258694252 -0.5145257553  1.2450735758
+N  -1.9488387032  0.0583891245 -0.3989519110
+H   1.6359350576  0.6628052548  0.8636021305
+H   2.3056230338  0.4582154392 -0.7813554700
+H   1.7321543080 -0.9568937533  0.1473619846
+H  -2.3234431321  0.3741775750 -1.2701255510
+H  -2.6370456752 -0.4891590686  0.8920424681
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0195_s_-0.480_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0195_s_-0.480_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..28493ea5ebbc5299356edd7b84c18c63cde2642a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0195_s_-0.480_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=3.675000 q_nh=1.597500 q_oh=2.077500
+C   1.5706441044  0.1001061551 -0.0688383653
+O   0.2903465709  0.2828543948 -0.6610635076
+C  -0.7408553292 -0.0815175252  0.1234172833
+O  -0.6285741281 -0.5209348829  1.2564530075
+N  -1.9490775628  0.0604853010 -0.3982763254
+H   1.6366291861  0.6655954566  0.8653203072
+H   2.2876584254  0.4662112155 -0.8019403226
+H   1.7346737865 -0.9596923388  0.1482224803
+H  -2.2903567395  0.3810351857 -1.2828579587
+H  -2.6768045163 -0.4976736748  0.9097291356
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0196_s_-0.480_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0196_s_-0.480_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..487cd48facc879e266b7e6f35b860cf458d678d8
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0196_s_-0.480_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=3.745833 q_nh=1.632917 q_oh=2.112917
+C   1.5678804971  0.1005469521 -0.0703328234
+O   0.2857289156  0.2803990082 -0.6570362275
+C  -0.7458065240 -0.0846617884  0.1299670495
+O  -0.6270919586 -0.5232662362  1.2609773006
+N  -1.9502943937  0.0614466340 -0.3985436180
+H   1.6369866929  0.6653413119  0.8630292914
+H   2.2810838460  0.4677071274 -0.8064660310
+H   1.7353812299 -0.9577179586  0.1474751189
+H  -2.2735432425  0.3845386085 -1.2896929748
+H  -2.7136034308 -0.5069234446  0.9283820064
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0197_s_-0.480_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0197_s_-0.480_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dd48d001b748491f9f979d2f8dbfc13ee86a7326
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0197_s_-0.480_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=3.816667 q_nh=1.668333 q_oh=2.148333
+C   1.5657348523  0.1006210128 -0.0708194589
+O   0.2830461976  0.2799580457 -0.6562497265
+C  -0.7482736215 -0.0861762041  0.1334694880
+O  -0.6236102330 -0.5240414105  1.2634766812
+N  -1.9498984987  0.0619041161 -0.3996926248
+H   1.6353186991  0.6654097355  0.8625956230
+H   2.2778092425  0.4681519724 -0.8080194652
+H   1.7336376309 -0.9576346661  0.1471016347
+H  -2.2660230135  0.3862519512 -1.2930518841
+H  -2.7483900120 -0.5159988121  0.9463295251
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0198_s_-0.480_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0198_s_-0.480_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f915875da68586cdf64717e0ba69d7481ef8f322
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0198_s_-0.480_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=3.887500 q_nh=1.703750 q_oh=2.183750
+C   1.5636447736  0.1006944733 -0.0712988789
+O   0.2804510757  0.2795395560 -0.6555127578
+C  -0.7507036635 -0.0876313285  0.1368221888
+O  -0.6203262690 -0.5247776375  1.2658490754
+N  -1.9495378462  0.0622972799 -0.4007312992
+H   1.6337051225  0.6654825250  0.8621618477
+H   2.2745861719  0.4685976200 -0.8095690484
+H   1.7319529002 -0.9575484574  0.1467317271
+H  -2.2584007227  0.3879364620 -1.2962810482
+H  -2.7831366949 -0.5250213685  0.9641620445
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0199_s_-0.480_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0199_s_-0.480_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f9803e0d55efa8a0097a472db85f0bb68f7003a5
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0199_s_-0.480_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=3.958333 q_nh=1.739167 q_oh=2.219167
+C   1.5616018641  0.1007675603 -0.0717724733
+O   0.2779379162  0.2791503866 -0.6548366777
+C  -0.7530985652 -0.0890269363  0.1400264545
+O  -0.6172241088 -0.5254749503  1.2681012706
+N  -1.9492233040  0.0626242034 -0.4016637535
+H   1.6321344783  0.6655602167  0.8617319503
+H   2.2714157870  0.4690413236 -0.8111087280
+H   1.7303136173 -0.9574640891  0.1463653856
+H  -2.2506638148  0.3895947067 -1.2993859032
+H  -2.8178412877 -0.5339989621  0.9818984278
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0200_s_-0.480_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0200_s_-0.480_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2004daf5d6537c1853fd341f6b053e9c6d645e2a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0200_s_-0.480_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=4.029167 q_nh=1.774583 q_oh=2.254583
+C   1.5596004549  0.1008379108 -0.0722348834
+O   0.2755057224  0.2787946927 -0.6542253805
+C  -0.7554633658 -0.0903600068  0.1430771963
+O  -0.6142805037 -0.5261300194  1.2702333396
+N  -1.9489573537  0.0628840712 -0.4025008485
+H   1.6305970374  0.6656425761  0.8613113023
+H   2.2682958403  0.4694791860 -0.8126297405
+H   1.7287078094 -0.9573865186  0.1460039570
+H  -2.2428265455  0.3912271448 -1.3023675330
+H  -2.8524929465 -0.5429364021  0.9995515825
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0201_s_-0.480_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0201_s_-0.480_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..85a743a83950d61eeda417e56981c32544dc096c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0201_s_-0.480_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.480000 sigma=4.100000 q_nh=1.810000 q_oh=2.290000
+C   1.5576295172  0.1009073390 -0.0726917133
+O   0.2731392548  0.2784668693 -0.6536672335
+C  -0.7578109263 -0.0916360944  0.1459863683
+O  -0.6114914195 -0.5267472146  1.2722540874
+N  -1.9487496793  0.0630778255 -0.4032449471
+H   1.6290952573  0.6657265742  0.8608903566
+H   2.2652181605  0.4699103676 -0.8141327712
+H   1.7271376711 -0.9573063098  0.1456441102
+H  -2.2348501055  0.3928408267 -1.3052387899
+H  -2.8870978840 -0.5518390499  1.0171352548
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0202_s_-0.360_sig_2.400.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0202_s_-0.360_sig_2.400.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e321f6a714d922881b310ac00b07c55ca3ef0c22
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0202_s_-0.360_sig_2.400.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=2.400000 q_nh=1.020000 q_oh=1.380000
+C   1.6221013066  0.1017379983 -0.0658652118
+O   0.3655452127  0.3049043982 -0.7035592448
+C  -0.6788800860 -0.0344106256  0.0137344212
+O  -0.7333681949 -0.4914364199  1.1700248803
+N  -1.9487636832  0.0358165611 -0.3426349355
+H   1.6671088734  0.6650086288  0.8669022116
+H   2.3809368599  0.4534509046 -0.7599982862
+H   1.7661819464 -0.9576631784  0.1502007893
+H  -2.3871869831  0.3435973015 -1.1957785353
+H  -1.9833223383 -0.3386136577  0.6055252410
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0203_s_-0.360_sig_2.471.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0203_s_-0.360_sig_2.471.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a698962a2ddf13ff674c34dabdf093080dc96ea0
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0203_s_-0.360_sig_2.471.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=2.470833 q_nh=1.055417 q_oh=1.415417
+C   1.6189445846  0.1022941278 -0.0677546328
+O   0.3584292536  0.3028493364 -0.6975176493
+C  -0.6820223066 -0.0392561221  0.0265020391
+O  -0.7242783399 -0.4957472807  1.1830333753
+N  -1.9468089992  0.0373241451 -0.3465003105
+H   1.6549326580  0.6642306846  0.8670899670
+H   2.3734198956  0.4566915697 -0.7684922547
+H   1.7531765609 -0.9588852537  0.1501043171
+H  -2.3750189605  0.3466578127 -1.2037201921
+H  -2.0200093041 -0.3513906030  0.6319918539
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0204_s_-0.360_sig_2.542.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0204_s_-0.360_sig_2.542.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c15808a7e871ccf1ee8ec86c07527baef859cd42
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0204_s_-0.360_sig_2.542.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=2.541667 q_nh=1.090833 q_oh=1.450833
+C   1.6142726671  0.1018092553 -0.0671486214
+O   0.3522091602  0.3010972301 -0.6939558999
+C  -0.6873521254 -0.0425918470  0.0341660543
+O  -0.7153817245 -0.4982995783  1.1907160112
+N  -1.9485110781  0.0389693723 -0.3508400053
+H   1.6529463278  0.6642740547  0.8673797903
+H   2.3651436194  0.4571560646 -0.7706492882
+H   1.7509819515 -0.9592536512  0.1501128323
+H  -2.3704807649  0.3490755368 -1.2095661521
+H  -2.0577828588 -0.3634189238  0.6571583621
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0205_s_-0.360_sig_2.612.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0205_s_-0.360_sig_2.612.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..915d534e5c978c26781af7b4fe294343c68139f4
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0205_s_-0.360_sig_2.612.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=2.612500 q_nh=1.126250 q_oh=1.486250
+C   1.6101702453  0.1013268331 -0.0664769063
+O   0.3465341273  0.2994225945 -0.6906308041
+C  -0.6928265961 -0.0455654364  0.0408110170
+O  -0.7066514659 -0.5003444715  1.1970086790
+N  -1.9506757650  0.0404836723 -0.3548528049
+H   1.6517159712  0.6644789783  0.8676953903
+H   2.3580713087  0.4575428185 -0.7724686273
+H   1.7496463090 -0.9596667969  0.1500974175
+H  -2.3661297128  0.3515531414 -1.2154617577
+H  -2.0951394120 -0.3752151089  0.6818553731
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0206_s_-0.360_sig_2.683.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0206_s_-0.360_sig_2.683.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..82d97573d322a418763441fe37ae7e08fccca921
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0206_s_-0.360_sig_2.683.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=2.683333 q_nh=1.161667 q_oh=1.521667
+C   1.6051357956  0.1011176763 -0.0666056815
+O   0.3409581732  0.2988253952 -0.6892115952
+C  -0.6962690726 -0.0486904258  0.0486100587
+O  -0.6973994718 -0.5022834592  1.2036256700
+N  -1.9503950514  0.0417076437 -0.3580829105
+H   1.6471840531  0.6641301344  0.8675578219
+H   2.3499147749  0.4579235725 -0.7745144714
+H   1.7446504920 -0.9598062840  0.1498440729
+H  -2.3569954975  0.3541688149 -1.2216211697
+H  -2.1309016378 -0.3870270102  0.7063763006
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0207_s_-0.360_sig_2.754.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0207_s_-0.360_sig_2.754.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a96c9f54f36c89249899b784baf7c0694a15ea6e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0207_s_-0.360_sig_2.754.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=2.754167 q_nh=1.197083 q_oh=1.557083
+C   1.6021911290  0.1007006400 -0.0659614276
+O   0.3370104345  0.2976928436 -0.6870392828
+C  -0.7007465899 -0.0509932712  0.0536736544
+O  -0.6903400313 -0.5036643188  1.2080051198
+N  -1.9519071818  0.0429275488 -0.3612480677
+H   1.6462546244  0.6644037580  0.8677498419
+H   2.3442442748  0.4582132375 -0.7759246591
+H   1.7436700466 -0.9601556949  0.1497321965
+H  -2.3527968310  0.3561884249 -1.2262860781
+H  -2.1685590552 -0.3984961213  0.7301801783
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0208_s_-0.360_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0208_s_-0.360_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1590fdfe7376726c763cea1fa7bb7070c3882f63
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0208_s_-0.360_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=2.825000 q_nh=1.232500 q_oh=1.592500
+C   1.5881703521  0.1012911615 -0.0688733553
+O   0.3255625662  0.2989616096 -0.6894286934
+C  -0.7061022120 -0.0528895699  0.0595105281
+O  -0.6756555686 -0.5041383088  1.2127486290
+N  -1.9516238015  0.0429533594 -0.3625011108
+H   1.6415147693  0.6613889611  0.8657551122
+H   2.3370398425  0.4552598474 -0.7707363722
+H   1.7375662472 -0.9571866494  0.1495437817
+H  -2.3343462035  0.3594910150 -1.2338876423
+H  -2.1985340745 -0.4110021233  0.7564340915
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0209_s_-0.360_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0209_s_-0.360_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4f8ae434759814a3254c7f4dbba1c1fd0b03bbf5
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0209_s_-0.360_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=2.895833 q_nh=1.267917 q_oh=1.627917
+C   1.5859457114  0.1011716189 -0.0688421824
+O   0.3209541755  0.2978380884 -0.6870928385
+C  -0.7116386646 -0.0549337838  0.0639372626
+O  -0.6681985279 -0.5050615652  1.2162081961
+N  -1.9548243402  0.0441304187 -0.3659641286
+H   1.6414215218  0.6614590455  0.8658236408
+H   2.3355855934  0.4551432997 -0.7707139527
+H   1.7374292676 -0.9572827161  0.1494931012
+H  -2.3327817388  0.3616075728 -1.2391937158
+H  -2.2342567821 -0.4221249707  0.7795209633
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0210_s_-0.360_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0210_s_-0.360_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6c4667df02833c4e934ecdec813a02a4b5881e1b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0210_s_-0.360_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=2.966667 q_nh=1.303333 q_oh=1.663333
+C   1.5840760700  0.1010819147 -0.0688456384
+O   0.3169972763  0.2968763862 -0.6851070668
+C  -0.7165802492 -0.0568317345  0.0680694050
+O  -0.6616282383 -0.5058861090  1.2192795183
+N  -1.9574139452  0.0452760604 -0.3692544356
+H   1.6413339714  0.6615061429  0.8658556733
+H   2.3344026445  0.4550547733 -0.7707079223
+H   1.7373072812 -0.9573397831  0.1494474653
+H  -2.3315570296  0.3634695626 -1.2438722188
+H  -2.2701479462 -0.4330561229  0.8021009950
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0211_s_-0.360_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0211_s_-0.360_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..07ee30205f05d05e04193a8c35a3370a951a128a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0211_s_-0.360_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=3.037500 q_nh=1.338750 q_oh=1.698750
+C   1.5824253513  0.1010182173 -0.0688900879
+O   0.3135001512  0.2959976512 -0.6833060215
+C  -0.7210277190 -0.0586644565  0.0720948814
+O  -0.6557088837 -0.5066672377  1.2221341960
+N  -1.9594109857  0.0464326812 -0.3724788712
+H   1.6412388026  0.6615262394  0.8658361429
+H   2.3333601687  0.4549923300 -0.7707305734
+H   1.7371836492 -0.9573440881  0.1493991599
+H  -2.3306913655  0.3651525906 -1.2481213269
+H  -2.3059758064 -0.4437612089  0.8241222894
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0212_s_-0.360_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0212_s_-0.360_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6987170df757d503f67bccb535fc55b7288c214b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0212_s_-0.360_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=3.108333 q_nh=1.374167 q_oh=1.734167
+C   1.5826076757  0.1004369571 -0.0675789559
+O   0.3145519636  0.2940358251 -0.6797107317
+C  -0.7202918251 -0.0616916130  0.0789533083
+O  -0.6542097342 -0.5086947067  1.2266990461
+N  -1.9548472716  0.0488362838 -0.3771781142
+H   1.6404143308  0.6623572259  0.8654832753
+H   2.3257560203  0.4565205360 -0.7748988716
+H   1.7366451404 -0.9576141200  0.1489091482
+H  -2.3325557382  0.3658970939 -1.2496927367
+H  -2.3441405820 -0.4525832924  0.8415766417
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0213_s_-0.360_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0213_s_-0.360_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5d3fc5b10e5229b87772c11bde992ff4e65ed4f0
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0213_s_-0.360_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=3.179167 q_nh=1.409583 q_oh=1.769583
+C   1.5803858873  0.1003482366 -0.0676374072
+O   0.3113880782  0.2931593216 -0.6779809291
+C  -0.7236581426 -0.0635883783  0.0832652547
+O  -0.6487637206 -0.5095188723  1.2295505141
+N  -1.9552627466  0.0500497154 -0.3802849465
+H   1.6399494733  0.6622964794  0.8652395691
+H   2.3233141655  0.4565114792 -0.7752131288
+H   1.7361177685 -0.9574239073  0.1487698287
+H  -2.3306918677  0.3674892833 -1.2535563252
+H  -2.3792048360 -0.4627628405  0.8623821696
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0214_s_-0.360_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0214_s_-0.360_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f1c2a01f6444141fa6d340701074fbd27d096fd6
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0214_s_-0.360_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=3.250000 q_nh=1.445000 q_oh=1.805000
+C   1.5782853870  0.1002539323 -0.0676723415
+O   0.3084792415  0.2923120063 -0.6763203315
+C  -0.7267627005 -0.0654257440  0.0874462587
+O  -0.6436798443 -0.5103114876  1.2322556812
+N  -1.9554138980  0.0512332855 -0.3832684468
+H   1.6394808515  0.6622562008  0.8649841281
+H   2.3208168056  0.4565389548 -0.7756113388
+H   1.7355958872 -0.9572390019  0.1486176697
+H  -2.3288166682  0.3690095979 -1.2572137209
+H  -2.4141365678 -0.4727892707  0.8828274720
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0215_s_-0.360_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0215_s_-0.360_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0082e4802518fc131456cc88c822d6ee1e8d1019
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0215_s_-0.360_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=3.320833 q_nh=1.480417 q_oh=1.840417
+C   1.5762530610  0.1001547500 -0.0676906881
+O   0.3057677629  0.2914966724 -0.6747318517
+C  -0.7296481910 -0.0672017006  0.0914928967
+O  -0.6388912250 -0.5110677256  1.2348180913
+N  -1.9553484193  0.0523772098 -0.3861169378
+H   1.6390008502  0.6622275481  0.8647161131
+H   2.3182547811  0.4565890302 -0.7760660737
+H   1.7350674155 -0.9570537626  0.1484544373
+H  -2.3268550042  0.3704714000 -1.2606950121
+H  -2.4489191457 -0.4826839517  0.9029645176
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0216_s_-0.360_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0216_s_-0.360_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..13fde8431c4f9be6bfb065a3b2e20d54bc1eac12
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0216_s_-0.360_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=3.391667 q_nh=1.515833 q_oh=1.875833
+C   1.5748441247  0.0997710134 -0.0670073720
+O   0.3038336624  0.2903471003 -0.6729099226
+C  -0.7309886247 -0.0690128464  0.0954074044
+O  -0.6359894510 -0.5125756861  1.2385062806
+N  -1.9531700321  0.0537220276 -0.3887535908
+H   1.6380710343  0.6629779987  0.8650999559
+H   2.3117529352  0.4578023569 -0.7795793463
+H   1.7343229215 -0.9578445565  0.1483570513
+H  -2.3219113590  0.3717543938 -1.2629977625
+H  -2.4847671225 -0.4919789508  0.9217294024
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0217_s_-0.360_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0217_s_-0.360_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..964a37a89d2ce371616e41cf7152fdb0190613f5
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0217_s_-0.360_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=3.462500 q_nh=1.551250 q_oh=1.911250
+C   1.5727744763  0.0996385491 -0.0669609578
+O   0.3013797314  0.2896275812 -0.6715827099
+C  -0.7334339948 -0.0707070353  0.0992793668
+O  -0.6316983461 -0.5133434804  1.2409899245
+N  -1.9525468092  0.0547514729 -0.3912097839
+H   1.6373815455  0.6630253130  0.8648654987
+H   2.3084347077  0.4579839365 -0.7804312775
+H   1.7335936992 -0.9577494439  0.1481702066
+H  -2.3188337992  0.3731721475 -1.2661838763
+H  -2.5192725388 -0.5016367648  0.9413181335
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0218_s_-0.360_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0218_s_-0.360_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7ba70b762f5f7bfac24bddf011dca4e2481ccbca
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0218_s_-0.360_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=3.533333 q_nh=1.586667 q_oh=1.946667
+C   1.5707256862  0.0995024131 -0.0669055382
+O   0.2990381800  0.2889494834 -0.6703452038
+C  -0.7357561906 -0.0723382288  0.1030096830
+O  -0.6276088443 -0.5140704899  1.2433419063
+N  -1.9518331297  0.0557190608 -0.3935043416
+H   1.6366775140  0.6630804172  0.8646285148
+H   2.3050644269  0.4581749412 -0.7813130271
+H   1.7328507517 -0.9576596852  0.1479771843
+H  -2.3155453685  0.3745564328 -1.2692460506
+H  -2.5536479455 -0.5112131698  0.9607179023
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0219_s_-0.360_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0219_s_-0.360_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9805b6e10f97e39b36afd555257575634139013f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0219_s_-0.360_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=3.604167 q_nh=1.622083 q_oh=1.982083
+C   1.5702432343  0.0992964021 -0.0666280660
+O   0.2952604025  0.2871054054 -0.6679871298
+C  -0.7392064070 -0.0750286497  0.1082988476
+O  -0.6262540737 -0.5168227168  1.2488598940
+N  -1.9506173755  0.0565891512 -0.3942244495
+H   1.6353449446  0.6648143607  0.8664432386
+H   2.2952040822  0.4618255376 -0.7908655097
+H   1.7322171366 -0.9601416042  0.1485686006
+H  -2.2996365106  0.3777714626 -1.2745590597
+H  -2.5900454606 -0.5206176703  0.9802275666
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0220_s_-0.360_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0220_s_-0.360_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9e78cf71ac47ba1598543886cee32cee7e22f6b6
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0220_s_-0.360_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=3.675000 q_nh=1.657500 q_oh=2.017500
+C   1.5682235864  0.0991967137 -0.0666736858
+O   0.2928875879  0.2865649193 -0.6671071585
+C  -0.7414527842 -0.0766642734  0.1120400960
+O  -0.6225968307 -0.5176418354  1.2513455132
+N  -1.9498403637  0.0573319875 -0.3959306515
+H   1.6342450285  0.6649816730  0.8663294580
+H   2.2912038814  0.4622913962 -0.7924839596
+H   1.7310959737 -0.9602615526  0.1483871107
+H  -2.2940815553  0.3793224595 -1.2777135902
+H  -2.6242806115 -0.5301465193  0.9995282682
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0221_s_-0.360_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0221_s_-0.360_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..00f68bfdddecb4c74f92f811fee83a0058e1dba3
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0221_s_-0.360_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=3.745833 q_nh=1.692917 q_oh=2.052917
+C   1.5667193762  0.0994482539 -0.0675825962
+O   0.2883598371  0.2844929160 -0.6638497111
+C  -0.7459533281 -0.0796859923  0.1182980641
+O  -0.6203994586 -0.5200154621  1.2562492480
+N  -1.9507473235  0.0579059435 -0.3964176164
+H   1.6330701133  0.6656037311  0.8663959091
+H   2.2839448124  0.4650328716 -0.7998109681
+H   1.7303967221 -0.9607689926  0.1485498010
+H  -2.2771500565  0.3831876486 -1.2847269430
+H  -2.6595752671 -0.5399260940  1.0199603801
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0222_s_-0.360_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0222_s_-0.360_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2ef1d94d0a128ec443066c4c644ad9bde0694b57
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0222_s_-0.360_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=3.816667 q_nh=1.728333 q_oh=2.088333
+C   1.5630670504  0.1004696387 -0.0705857578
+O   0.2810873300  0.2804095784 -0.6568690479
+C  -0.7530687605 -0.0842395852  0.1275523059
+O  -0.6197594870 -0.5236019883  1.2627849100
+N  -1.9540684683  0.0583731823 -0.3960115781
+H   1.6336579942  0.6650376048  0.8624343587
+H   2.2759327832  0.4675088482 -0.8070208090
+H   1.7315789454 -0.9572763977  0.1474257536
+H  -2.2499433189  0.3889870781 -1.2949382575
+H  -2.6961633340 -0.5499995391  1.0414563206
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0223_s_-0.360_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0223_s_-0.360_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5e0fc29debbcfee36339d0ec68ad54b2318f8952
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0223_s_-0.360_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=3.887500 q_nh=1.763750 q_oh=2.123750
+C   1.5609972192  0.1005437290 -0.0710620531
+O   0.2784460049  0.2799348592 -0.6559718193
+C  -0.7555751011 -0.0857515920  0.1310461546
+O  -0.6165773843 -0.5243248905  1.2650848078
+N  -1.9538430407  0.0587435317 -0.3970739976
+H   1.6322026090  0.6651139323  0.8619738846
+H   2.2726276207  0.4679802865 -0.8086588307
+H   1.7300431203 -0.9571572455  0.1470458049
+H  -2.2420528468  0.3906703235 -1.2980941333
+H  -2.7301958374 -0.5596115749  1.0609134404
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0224_s_-0.360_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0224_s_-0.360_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a17717f9fb964795091998f41fc390ba77881d80
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0224_s_-0.360_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=3.958333 q_nh=1.799167 q_oh=2.159167
+C   1.5589835847  0.1006146333 -0.0715249631
+O   0.2759027738  0.2795038293 -0.6551603158
+C  -0.7580323547 -0.0871928357  0.1343701784
+O  -0.6135631300 -0.5250001014  1.2672573864
+N  -1.9536444638  0.0590482676 -0.3980364942
+H   1.6307736429  0.6651994879  0.8615324949
+H   2.2693930871  0.4684455383 -0.8102738502
+H   1.7285343379 -0.9570567431  0.1466715638
+H  -2.2341212520  0.3923120874 -1.3010999597
+H  -2.7641641231 -0.5691785103  1.0802698699
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0225_s_-0.360_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0225_s_-0.360_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b55465385b519ab5eb9c40e610a7a2d573c69775
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0225_s_-0.360_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=4.029167 q_nh=1.834583 q_oh=2.194583
+C   1.5570161760  0.1006834711 -0.0719781924
+O   0.2734467430  0.2791132774 -0.6544287948
+C  -0.7604518026 -0.0885683270  0.1375348320
+O  -0.6107117881 -0.5256326676  1.2693130735
+N  -1.9534842856  0.0592880922 -0.3989027045
+H   1.6293747130  0.6652919016  0.8611029607
+H   2.2662207805  0.4689030362 -0.8118645056
+H   1.7270561719 -0.9569672333  0.1463008179
+H  -2.2261201003  0.3939188568 -1.3039673717
+H  -2.7980746049 -0.5787052464  1.0995390588
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0226_s_-0.360_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0226_s_-0.360_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4ab96118e1ab599e792f3c6ffb60dae95bb762f8
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0226_s_-0.360_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.360000 sigma=4.100000 q_nh=1.870000 q_oh=2.230000
+C   1.5550926673  0.1007490234 -0.0724189709
+O   0.2710779200  0.2787662581 -0.6537811664
+C  -0.7628378103 -0.0898780139  0.1405412829
+O  -0.6080097060 -0.5262212513  1.2712529381
+N  -1.9533649312  0.0594643419 -0.3996807181
+H   1.6280025095  0.6653911239  0.8606900627
+H   2.2631113341  0.4693506159 -0.8134255505
+H   1.7256043490 -0.9568926386  0.1459353650
+H  -2.2180655505  0.3954902662 -1.3066983540
+H  -2.8319242526 -0.5881953081  1.1187298060
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0227_s_-0.240_sig_2.400.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0227_s_-0.240_sig_2.400.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5fc60ffed265f4c474501e90a5b3a0f31e284a52
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0227_s_-0.240_sig_2.400.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=2.400000 q_nh=1.080000 q_oh=1.320000
+C   1.6170492727  0.1028605098 -0.0694265176
+O   0.3598921362  0.3084103898 -0.7098251349
+C  -0.6810364087 -0.0332691016  0.0120001318
+O  -0.7252982813 -0.4948326780  1.1814208009
+N  -1.9447910360  0.0322621171 -0.3347458074
+H   1.6462087134  0.6633774523  0.8670620421
+H   2.3710632104  0.4570572162 -0.7697824163
+H   1.7438750353 -0.9593051913  0.1500922735
+H  -2.3431301749  0.3486270701 -1.2046831308
+H  -1.9352156301 -0.3619371589  0.6706970107
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0228_s_-0.240_sig_2.471.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0228_s_-0.240_sig_2.471.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6320f1c62a08f4ac31f83602dce05a1abffbf8cc
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0228_s_-0.240_sig_2.471.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=2.470833 q_nh=1.115417 q_oh=1.355417
+C   1.6127640020  0.1023823899 -0.0687555953
+O   0.3545812460  0.3062921369 -0.7053313468
+C  -0.6860605422 -0.0367076698  0.0199170696
+O  -0.7182423432 -0.4974131471  1.1888809382
+N  -1.9469003232  0.0339984476 -0.3394543300
+H   1.6457086015  0.6633570112  0.8670193314
+H   2.3642797481  0.4570530036 -0.7706520930
+H   1.7431701502 -0.9592219447  0.1500008891
+H  -2.3436196065  0.3502504912 -1.2090276949
+H  -1.9756580786 -0.3749019271  0.6979114794
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0229_s_-0.240_sig_2.542.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0229_s_-0.240_sig_2.542.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1b7c8fe843e55ee8728bdfb6655e38a197ec054d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0229_s_-0.240_sig_2.542.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=2.541667 q_nh=1.150833 q_oh=1.390833
+C   1.6087466229  0.1019772756 -0.0682112798
+O   0.3487970893  0.3031621697 -0.6989196518
+C  -0.6922814976 -0.0398986687  0.0266902299
+O  -0.7103640728 -0.4994872815  1.1948937277
+N  -1.9499102733  0.0359133158 -0.3446174268
+H   1.6471622826  0.6637054150  0.8667961730
+H   2.3599154019  0.4569092559 -0.7708331615
+H   1.7447142298 -0.9590236622  0.1497745563
+H  -2.3465091120  0.3523731172 -1.2144634017
+H  -2.0141219858 -0.3871073344  0.7237213464
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0230_s_-0.240_sig_2.612.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0230_s_-0.240_sig_2.612.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1c5efbbc59b6592032c05dba6627369b6cc8ebfa
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0230_s_-0.240_sig_2.612.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=2.612500 q_nh=1.186250 q_oh=1.426250
+C   1.6041192363  0.1015091971 -0.0676182830
+O   0.3430207439  0.3016194039 -0.6957303886
+C  -0.6973886684 -0.0428962813  0.0336047299
+O  -0.7014584850 -0.5013808850  1.2009438675
+N  -1.9516616213  0.0374555007 -0.3487583439
+H   1.6459293322  0.6636550834  0.8669466475
+H   2.3526757856  0.4569737208 -0.7719764751
+H   1.7432512976 -0.9591479745  0.1497613315
+H  -2.3422226001  0.3547146531 -1.2201444365
+H  -2.0505873746 -0.3993892916  0.7496811762
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0231_s_-0.240_sig_2.683.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0231_s_-0.240_sig_2.683.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d5ddeaaf577b6862f763084ada4a77dbaadf9a38
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0231_s_-0.240_sig_2.683.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=2.683333 q_nh=1.221667 q_oh=1.461667
+C   1.5952852339  0.1011695319 -0.0677751012
+O   0.3363802522  0.3021047096 -0.6963687432
+C  -0.7008429376 -0.0451052630  0.0397902646
+O  -0.6907786592 -0.5023963869  1.2058072602
+N  -1.9510927655  0.0382482353 -0.3509609393
+H   1.6424194835  0.6622451747  0.8664694614
+H   2.3421827453  0.4558316381 -0.7711125740
+H   1.7388273661 -0.9581839854  0.1497285368
+H  -2.3295310187  0.3568968091 -1.2254642486
+H  -2.0851193066 -0.4122547917  0.7766708063
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0232_s_-0.240_sig_2.754.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0232_s_-0.240_sig_2.754.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..167bb8ca884a3456cc5748afd76c2b00c4f228f2
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0232_s_-0.240_sig_2.754.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=2.754167 q_nh=1.257083 q_oh=1.497083
+C   1.5894956711  0.1009768255 -0.0679284390
+O   0.3292912595  0.3009131188 -0.6936106779
+C  -0.7068684034 -0.0469155778  0.0440310847
+O  -0.6806190045 -0.5033437699  1.2100117505
+N  -1.9546571319  0.0393290268 -0.3543359621
+H   1.6419097037  0.6617431799  0.8663222140
+H   2.3380915552  0.4550011962 -0.7699943279
+H   1.7379620574 -0.9577708560  0.1496891151
+H  -2.3238491735  0.3592238633 -1.2312888048
+H  -2.1189964349 -0.4244518128  0.8024520202
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0233_s_-0.240_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0233_s_-0.240_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b880d3d8e0e597deb8a3209c7eb6e2bbeeef5914
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0233_s_-0.240_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=2.825000 q_nh=1.292500 q_oh=1.532500
+C   1.5871357249  0.1008366192 -0.0678613341
+O   0.3242710647  0.2994694015 -0.6905293102
+C  -0.7127683113 -0.0493137668  0.0493181229
+O  -0.6726596588 -0.5044254524  1.2139377456
+N  -1.9578915746  0.0407032662 -0.3582680847
+H   1.6418585678  0.6618099299  0.8663858352
+H   2.3364379747  0.4549031150 -0.7700422598
+H   1.7378602483 -0.9578563229  0.1496363254
+H  -2.3228844207  0.3614093046 -1.2368838397
+H  -2.1539237779 -0.4360969175  0.8269699549
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0234_s_-0.240_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0234_s_-0.240_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b3565823a78c6a06a82b20cff6e69babcf63aec0
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0234_s_-0.240_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=2.895833 q_nh=1.327917 q_oh=1.567917
+C   1.5852194900  0.1007147581 -0.0677901753
+O   0.3200368259  0.2983101325 -0.6880583947
+C  -0.7180679614 -0.0514337493  0.0539844113
+O  -0.6656752809 -0.5052982113  1.2171944878
+N  -1.9607176626  0.0419407636 -0.3618002416
+H   1.6418194863  0.6618806658  0.8664623045
+H   2.3351388098  0.4548228539 -0.7700802721
+H   1.7377833969 -0.9579566240  0.1495960487
+H  -2.3219186052  0.3633162486 -1.2417478676
+H  -2.1891952281 -0.4476617243  0.8512331790
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0235_s_-0.240_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0235_s_-0.240_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ce8c9aeaa0de2d291a8ce096e3928d9120309e6f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0235_s_-0.240_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=2.966667 q_nh=1.363333 q_oh=1.603333
+C   1.5835388233  0.1006276377 -0.0677798327
+O   0.3163655534  0.2972577127 -0.6858437068
+C  -0.7227123587 -0.0534846317  0.0585423135
+O  -0.6594596500 -0.5061250706  1.2202011073
+N  -1.9628422828  0.0431984369 -0.3652791437
+H   1.6417545451  0.6619094684  0.8664554771
+H   2.3339711270  0.4547753086 -0.7701555655
+H   1.7376874057 -0.9579717624  0.1495494731
+H  -2.3213218742  0.3650145946 -1.2460878256
+H  -2.2244591153 -0.4589846717  0.8749008982
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0236_s_-0.240_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0236_s_-0.240_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0a1a022a2e61d1253b645d15b1f41e451a40ea56
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0236_s_-0.240_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=3.037500 q_nh=1.398750 q_oh=1.638750
+C   1.5819540976  0.1005622587 -0.0678141041
+O   0.3130550359  0.2962566769 -0.6837599907
+C  -0.7268697383 -0.0555082260  0.0630796149
+O  -0.6537403430 -0.5069276950  1.2230563598
+N  -1.9644119168  0.0444793100 -0.3687338360
+H   1.6416614689  0.6619039267  0.8663746662
+H   2.3328107412  0.4547503218 -0.7702666417
+H   1.7375656512 -0.9579128278  0.1494919509
+H  -2.3209464890  0.3665967268 -1.2501306648
+H  -2.2595087555 -0.4700725413  0.8980162619
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0237_s_-0.240_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0237_s_-0.240_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5d4aad1f05a4ea91773987da06f2540d683bf39c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0237_s_-0.240_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=3.108333 q_nh=1.434167 q_oh=1.674167
+C   1.5802723841  0.1002877736 -0.0673929944
+O   0.3115971402  0.2948117382 -0.6810927725
+C  -0.7286843461 -0.0583385193  0.0695222036
+O  -0.6494158865 -0.5083033918  1.2267621070
+N  -1.9624100891  0.0462219627 -0.3726683853
+H   1.6409512200  0.6620556242  0.8658556026
+H   2.3277630826  0.4552882759 -0.7719893528
+H   1.7368997209 -0.9576301192  0.1492016021
+H  -2.3206236307  0.3682480512 -1.2539277260
+H  -2.2948612029 -0.4803175697  0.9192551440
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0238_s_-0.240_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0238_s_-0.240_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f06ba7ff895f17c7e52513ee61b23a8860358271
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0238_s_-0.240_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=3.179167 q_nh=1.469583 q_oh=1.709583
+C   1.5783251100  0.1001795020 -0.0673728027
+O   0.3087811550  0.2937958317 -0.6790422875
+C  -0.7318534210 -0.0603301845  0.0740535603
+O  -0.6442503847 -0.5091373376  1.2295512938
+N  -1.9627203169  0.0475111787 -0.3759396561
+H   1.6406346685  0.6620162029  0.8655957164
+H   2.3254072396  0.4553303416 -0.7723857308
+H   1.7365399922 -0.9574245923  0.1490681564
+H  -2.3195132587  0.3697945933 -1.2577153597
+H  -2.3292748236 -0.4909671039  0.9413887413
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0239_s_-0.240_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0239_s_-0.240_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e14b0a7c560a88b3ebae1168322d16950641212f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0239_s_-0.240_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=3.250000 q_nh=1.505000 q_oh=1.745000
+C   1.5762810469  0.0996945850 -0.0665093498
+O   0.3072208867  0.2923325346 -0.6766242457
+C  -0.7324946070 -0.0626290662  0.0791308701
+O  -0.6407829405 -0.5107338108  1.2334560565
+N  -1.9596911392  0.0491077293 -0.3792822895
+H   1.6394462725  0.6625540696  0.8654663002
+H   2.3173984740  0.4563672236 -0.7756078254
+H   1.7354667559 -0.9576824240  0.1488231230
+H  -2.3150405977  0.3712778497 -1.2603247700
+H  -2.3644916229 -0.5008523117  0.9618759870
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0240_s_-0.240_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0240_s_-0.240_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0a33d56fd066c74ca5faaa3226b12fea2db1b7d5
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0240_s_-0.240_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=3.320833 q_nh=1.540417 q_oh=1.780417
+C   1.5740435848  0.0995319097 -0.0663998573
+O   0.3045546023  0.2913862439 -0.6747890447
+C  -0.7351142698 -0.0645259202  0.0834712369
+O  -0.6359638527 -0.5115566607  1.2361247149
+N  -1.9592674701  0.0503028362 -0.3822007653
+H   1.6388860461  0.6625556254  0.8651918728
+H   2.3139205483  0.4565039378 -0.7763669876
+H   1.7348545004 -0.9575055977  0.1486542977
+H  -2.3124653296  0.3728156603 -1.2638568425
+H  -2.3983485541 -0.5112132121  0.9833727547
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0241_s_-0.240_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0241_s_-0.240_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1d9f416d118c23593e15db4e47c5ea62e03846d3
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0241_s_-0.240_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=3.391667 q_nh=1.575833 q_oh=1.815833
+C   1.5721742531  0.0991073447 -0.0656711238
+O   0.3020030469  0.2902073582 -0.6731310537
+C  -0.7371100241 -0.0666573803  0.0879844752
+O  -0.6325760433 -0.5129839297  1.2395028584
+N  -1.9567350051  0.0514384415 -0.3844476587
+H   1.6375271743  0.6633849106  0.8657749395
+H   2.3059263150  0.4579513572 -0.7805936279
+H   1.7336946100 -0.9584993121  0.1486938827
+H  -2.3044338945  0.3745938287 -1.2667249752
+H  -2.4330837996 -0.5212097281  1.0042267437
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0242_s_-0.240_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0242_s_-0.240_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6c67ddfe506b9e0f4f09e5c0fdd18308f2b0548c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0242_s_-0.240_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=3.462500 q_nh=1.611250 q_oh=1.851250
+C   1.5710893520  0.0989951162 -0.0656655423
+O   0.2970103592  0.2879622971 -0.6701883758
+C  -0.7415149317 -0.0698741224  0.0942300607
+O  -0.6300350796 -0.5156420419  1.2446476245
+N  -1.9565514233  0.0521078520 -0.3854719498
+H   1.6356762399  0.6649368231  0.8674511495
+H   2.2957382583  0.4617311911 -0.7904678374
+H   1.7326040223 -0.9607543913  0.1494829200
+H  -2.2855413129  0.3785674903 -1.2728245072
+H  -2.4683172651 -0.5314954230  1.0264875020
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0243_s_-0.240_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0243_s_-0.240_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ebe3c2e29e579bfc90fd14a0000b776a8ed1c899
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0243_s_-0.240_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=3.533333 q_nh=1.646667 q_oh=1.886667
+C   1.5689318031  0.0988871733 -0.0657003377
+O   0.2942894892  0.2873136453 -0.6690570195
+C  -0.7440567924 -0.0717420640  0.0985267166
+O  -0.6258827762 -0.5164862643  1.2472334376
+N  -1.9560504937  0.0529361561 -0.3874685655
+H   1.6345342983  0.6650802013  0.8673867828
+H   2.2914189226  0.4622442276 -0.7922491768
+H   1.7314210606 -0.9608935253  0.1493538015
+H  -2.2794734318  0.3802893308 -1.2763388696
+H  -2.5018084984 -0.5417661593  1.0477974260
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0244_s_-0.240_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0244_s_-0.240_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..284803af3562c1276fb654403c35cc72456c7e73
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0244_s_-0.240_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=3.604167 q_nh=1.682083 q_oh=1.922083
+C   1.5668071811  0.0987837857 -0.0657432898
+O   0.2917199157  0.2867325918 -0.6680495600
+C  -0.7465067752 -0.0735355829  0.1026641427
+O  -0.6219310339 -0.5172703111  1.2496669679
+N  -1.9554999962  0.0537005274 -0.3893218429
+H   1.6334118830  0.6652138918  0.8672924476
+H   2.2872021647  0.4627218511 -0.7939418928
+H   1.7302499189 -0.9610061198  0.1492043035
+H  -2.2734067514  0.3819478950 -1.2796923121
+H  -2.5351843927 -0.5519716274  1.0689413636
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0245_s_-0.240_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0245_s_-0.240_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1deaa161a4089fff1bba8d361e346f0355c71b9b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0245_s_-0.240_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=3.675000 q_nh=1.717500 q_oh=1.957500
+C   1.5648174936  0.0992121924 -0.0670975875
+O   0.2868304707  0.2847028505 -0.6646866661
+C  -0.7512389049 -0.0765411680  0.1089163421
+O  -0.6190465404 -0.5194136376  1.2542136636
+N  -1.9572821164  0.0539909496 -0.3899894876
+H   1.6319086369  0.6654067064  0.8667531541
+H   2.2814069538  0.4649657065 -0.8000135516
+H   1.7291216201 -0.9608213449  0.1492526737
+H  -2.2564232100  0.3859351058 -1.2866492750
+H  -2.5693039820 -0.5625445736  1.0916040571
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0246_s_-0.240_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0246_s_-0.240_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6ffbe717cf592b9d24d10c75408ad9ae8b0e8916
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0246_s_-0.240_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=3.745833 q_nh=1.752917 q_oh=1.992917
+C   1.5620911159  0.0997975240 -0.0688876523
+O   0.2820660780  0.2826518355 -0.6610102983
+C  -0.7558632735 -0.0794035462  0.1149592192
+O  -0.6165273423 -0.5213661614  1.2584154449
+N  -1.9588827944  0.0542007764 -0.3905652600
+H   1.6309943058  0.6650553868  0.8647400295
+H   2.2769681514  0.4662450396 -0.8038337207
+H   1.7284160901 -0.9591499200  0.1486504447
+H  -2.2406988487  0.3896068385 -1.2930870348
+H  -2.6035313124 -0.5730659941  1.1139883341
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0247_s_-0.240_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0247_s_-0.240_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..169ab0a59facf725d5a42d94e329e1b61c67fa56
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0247_s_-0.240_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=3.816667 q_nh=1.788333 q_oh=2.028333
+C   1.5601482594  0.0998199827 -0.0692200278
+O   0.2795140376  0.2821575042 -0.6600654959
+C  -0.7583420066 -0.0810143907  0.1187003588
+O  -0.6132664685 -0.5220667461  1.2606246809
+N  -1.9586203436  0.0546801930 -0.3918740825
+H   1.6297255103  0.6651572648  0.8644700836
+H   2.2734229574  0.4667690302 -0.8056078085
+H   1.7270709619 -0.9591596204  0.1483886773
+H  -2.2333636713  0.3912290925 -1.2961685754
+H  -2.6367808656 -0.5832293056  1.1349873584
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0248_s_-0.240_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0248_s_-0.240_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dc711dcb89092ff6600c45c4662a1ced55d05730
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0248_s_-0.240_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=3.887500 q_nh=1.823750 q_oh=2.063750
+C   1.5582538312  0.0998414580 -0.0695460057
+O   0.2770727895  0.2817115965 -0.6592209625
+C  -0.7607636340 -0.0825627263  0.1222942016
+O  -0.6101884150 -0.5227268327  1.2627215826
+N  -1.9583600769  0.0551011275 -0.3930737339
+H   1.6284842144  0.6652679488  0.8642036568
+H   2.2699329632  0.4672838967 -0.8073555966
+H   1.7257541580 -0.9591763337  0.1481224680
+H  -2.2259791106  0.3928046044 -1.2990981819
+H  -2.6699600824 -0.5933415482  1.1558651239
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0249_s_-0.240_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0249_s_-0.240_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d807957e411117a8053a86e8e1e0f834f9818887
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0249_s_-0.240_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=3.958333 q_nh=1.859167 q_oh=2.099167
+C   1.5563983319  0.0998620862 -0.0698668848
+O   0.2747342594  0.2813107329 -0.6584683269
+C  -0.7631360732 -0.0840500452  0.1257441469
+O  -0.6072785960 -0.5233480009  1.2647122250
+N  -1.9581151339  0.0554651306 -0.3941725888
+H   1.6272707929  0.6653836555  0.8639376977
+H   2.2664982726  0.4677868929 -0.8090709849
+H   1.7244655135 -0.9591952210  0.1478523180
+H  -2.2185430445  0.3943376768 -1.3018859579
+H  -2.7030680482 -0.6034072153  1.1766339146
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0250_s_-0.240_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0250_s_-0.240_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..115a88721fc49212d9aa500cf744bff59ce146ce
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0250_s_-0.240_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=4.029167 q_nh=1.894583 q_oh=2.134583
+C   1.5531809749  0.1005413146 -0.0719174904
+O   0.2702486179  0.2796103422 -0.6552242563
+C  -0.7669948466 -0.0863743974  0.1307235077
+O  -0.6059594040 -0.5249743059  1.2682652674
+N  -1.9594453792  0.0554583052 -0.3945710436
+H   1.6270988956  0.6649372334  0.8607096036
+H   2.2638165969  0.4680314087 -0.8104576792
+H   1.7243203127 -0.9565171796  0.1463953025
+H  -2.2042539754  0.3970745152 -1.3061860073
+H  -2.7375441049 -0.6136202171  1.1980187555
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0251_s_-0.240_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0251_s_-0.240_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d50251d25d4d588ce148a029f0dbbba7247bb953
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0251_s_-0.240_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.240000 sigma=4.100000 q_nh=1.930000 q_oh=2.170000
+C   1.5514092696  0.1005953890 -0.0723107321
+O   0.2679734963  0.2792459429 -0.6544885043
+C  -0.7693303042 -0.0877267359  0.1338623923
+O  -0.6034036688 -0.5255205318  1.2700689966
+N  -1.9593674599  0.0556848197 -0.3954848497
+H   1.6259353870  0.6650473208  0.8603499016
+H   2.2607593040  0.4684986145 -0.8120663121
+H   1.7230701240 -0.9564699954  0.1460594906
+H  -2.1965935517  0.3985260157 -1.3086778283
+H  -2.7705746772 -0.6236242372  1.2186347333
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0252_s_-0.120_sig_2.400.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0252_s_-0.120_sig_2.400.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3cb8a7327cf0f5bdf49606971d07f389d4bd641a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0252_s_-0.120_sig_2.400.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=2.400000 q_nh=1.140000 q_oh=1.260000
+C   1.6096569959  0.1027038092 -0.0698889067
+O   0.3541166493  0.3093677658 -0.7129072906
+C  -0.6902218772 -0.0302890609  0.0028527346
+O  -0.7178914274 -0.4960569840  1.1857236309
+N  -1.9490677856  0.0293110499 -0.3286705833
+H   1.6440727662  0.6633415525  0.8665845680
+H   2.3652500211  0.4562020250 -0.7686582748
+H   1.7415258255 -0.9590383476  0.1496435085
+H  -2.3211061138  0.3524672299 -1.2110219222
+H  -1.8880502394 -0.3833675026  0.7322598115
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0253_s_-0.120_sig_2.471.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0253_s_-0.120_sig_2.471.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ba32f86d994e9aa34ec08a8b86672a9c90bb092a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0253_s_-0.120_sig_2.471.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=2.470833 q_nh=1.175417 q_oh=1.295417
+C   1.6063006638  0.1022175265 -0.0690893314
+O   0.3495064431  0.3073751933 -0.7085787072
+C  -0.6950511430 -0.0333301472  0.0097895023
+O  -0.7116196503 -0.4985137944  1.1927436774
+N  -1.9520184041  0.0308818537 -0.3331334169
+H   1.6438812146  0.6634147226  0.8666923427
+H   2.3595860489  0.4562134263 -0.7694131304
+H   1.7411521057 -0.9591079640  0.1496134396
+H  -2.3218453387  0.3539354568 -1.2149484656
+H  -1.9288802134 -0.3970879981  0.7613576906
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0254_s_-0.120_sig_2.542.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0254_s_-0.120_sig_2.542.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..309b90deab4064324e3e4fc0000f1359af14f0d5
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0254_s_-0.120_sig_2.542.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=2.541667 q_nh=1.210833 q_oh=1.330833
+C   1.6023878254  0.1017737424 -0.0684559717
+O   0.3444184757  0.3054788429 -0.7045091921
+C  -0.7000887953 -0.0363040872  0.0165888077
+O  -0.7041233933 -0.5005633643  1.1989347742
+N  -1.9541473675  0.0325088697 -0.3375880231
+H   1.6435227537  0.6633458258  0.8667077262
+H   2.3536337590  0.4561466937 -0.7700527949
+H   1.7405854694 -0.9590332842  0.1495957930
+H  -2.3208288622  0.3557677969 -1.2196361123
+H  -1.9671260596 -0.4102349979  0.7893222594
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0255_s_-0.120_sig_2.612.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0255_s_-0.120_sig_2.612.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4a9502383da9a13e518db7d26a3c7ecdc6221320
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0255_s_-0.120_sig_2.612.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=2.612500 q_nh=1.246250 q_oh=1.366250
+C   1.5916844251  0.1004812323 -0.0664325590
+O   0.3371093354  0.3054445405 -0.7029990889
+C  -0.7062443619 -0.0373017620  0.0199021186
+O  -0.6899670264 -0.5001306705  1.2008610217
+N  -1.9570346396  0.0330278896 -0.3392373945
+H   1.6423939879  0.6624347423  0.8676534579
+H   2.3397427527  0.4544078512 -0.7686365396
+H   1.7384345201 -0.9591557117  0.1498809848
+H  -2.3077566139  0.3579506017 -1.2258111772
+H  -1.9996577088 -0.4242908620  0.8192883522
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0256_s_-0.120_sig_2.683.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0256_s_-0.120_sig_2.683.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bd8ba923c8e646fa68746ece6a94e1a043c96bd7
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0256_s_-0.120_sig_2.683.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=2.683333 q_nh=1.281667 q_oh=1.401667
+C   1.5907471129  0.1006381691 -0.0669534747
+O   0.3329342535  0.3034038331 -0.6990724007
+C  -0.7102852384 -0.0406030440  0.0273043418
+O  -0.6847435262 -0.5023798923  1.2070305031
+N  -1.9585971926  0.0350866068 -0.3447034911
+H   1.6422336718  0.6623030828  0.8670468810
+H   2.3392701501  0.4547197238 -0.7692106777
+H   1.7383262196 -0.9586231273  0.1497702900
+H  -2.3108815484  0.3595135332 -1.2297899533
+H  -2.0371159158 -0.4362490412  0.8445597116
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0257_s_-0.120_sig_2.754.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0257_s_-0.120_sig_2.754.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a22e64ecda0ada9796c478e267af9eab20c6e794
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0257_s_-0.120_sig_2.754.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=2.754167 q_nh=1.317083 q_oh=1.437083
+C   1.5881152962  0.1005323293 -0.0669967387
+O   0.3277503959  0.3015584255 -0.6950997437
+C  -0.7158476575 -0.0432757298  0.0333236801
+O  -0.6769394689 -0.5037346301  1.2115841810
+N  -1.9611212164  0.0367593863 -0.3492745742
+H   1.6422037753  0.6622275700  0.8669250018
+H   2.3373401364  0.4546237389 -0.7692712799
+H   1.7382169184 -0.9584722681  0.1497152454
+H  -2.3108806603  0.3615221895 -1.2350438135
+H  -2.0717892837 -0.4483199579  0.8702167612
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0258_s_-0.120_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0258_s_-0.120_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c0ae83010e74720a82552aa111bc647160b8516c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0258_s_-0.120_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=2.825000 q_nh=1.352500 q_oh=1.472500
+C   1.5861330666  0.1003839875 -0.0668667153
+O   0.3232176049  0.3000959086 -0.6919183619
+C  -0.7212743191 -0.0456878558  0.0387225121
+O  -0.6696068478 -0.5047562174  1.2152553885
+N  -1.9640119845  0.0381951832 -0.3532878038
+H   1.6422085868  0.6622937627  0.8670019222
+H   2.3358448897  0.4545657493 -0.7693847116
+H   1.7381774455 -0.9585633288  0.1496797895
+H  -2.3105267669  0.3634545604 -1.2400780197
+H  -2.1063678667 -0.4603951037  0.8958714250
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0259_s_-0.120_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0259_s_-0.120_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..342ad8a918d46fc1547c51f295220f86ce9a6fe7
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0259_s_-0.120_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=2.895833 q_nh=1.387917 q_oh=1.507917
+C   1.5843855100  0.1002651592 -0.0667862571
+O   0.3193998054  0.2988078664 -0.6891837549
+C  -0.7259915227 -0.0480356573  0.0439993449
+O  -0.6631009853 -0.5057207374  1.2186198897
+N  -1.9661670219  0.0396086309 -0.3571471673
+H   1.6421507314  0.6623214222  0.8669715552
+H   2.3343606355  0.4545514746 -0.7695641271
+H   1.7380856938 -0.9585531592  0.1496305909
+H  -2.3102910758  0.3652252384 -1.2446312754
+H  -2.1409827201 -0.4722613636  0.9210317145
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0260_s_-0.120_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0260_s_-0.120_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..14511f02630ac5404796fdfcf8134d13949aafb2
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0260_s_-0.120_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=2.966667 q_nh=1.423333 q_oh=1.543333
+C   1.5825786015  0.1001632822 -0.0667573398
+O   0.3160870427  0.2975762257 -0.6866369256
+C  -0.7301506694 -0.0503802501  0.0492854227
+O  -0.6570878857 -0.5067208734  1.2219549727
+N  -1.9675485061  0.0410328972 -0.3609275720
+H   1.6420096757  0.6622997298  0.8668037635
+H   2.3325404347  0.4545675875 -0.7698260092
+H   1.7379092913 -0.9584104726  0.1495520706
+H  -2.3100134483  0.3669726365 -1.2490411651
+H  -2.1753162856 -0.4838850485  0.9456601510
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0261_s_-0.120_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0261_s_-0.120_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1609393d74847602d2a57953859dfa26aa70e29f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0261_s_-0.120_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=3.037500 q_nh=1.458750 q_oh=1.578750
+C   1.5806717556  0.1000632812 -0.0667454008
+O   0.3131855485  0.2964184390 -0.6842628314
+C  -0.7339497525 -0.0526000952  0.0542857367
+O  -0.6514424824 -0.5076942871  1.2251509632
+N  -1.9684262765  0.0423986246 -0.3644888357
+H   1.6418162672  0.6622598860  0.8665747900
+H   2.3304119253  0.4545867679 -0.7701273757
+H   1.7376752967 -0.9582113074  0.1494524743
+H  -2.3094476732  0.3686836279 -1.2532912730
+H  -2.2093800922 -0.4953531368  0.9699458253
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0262_s_-0.120_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0262_s_-0.120_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7a4a319d65cbf8c7999137e385b423ad546f8624
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0262_s_-0.120_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=3.108333 q_nh=1.494167 q_oh=1.614167
+C   1.5772476924  0.0993221728 -0.0654510845
+O   0.3109973586  0.2941653603 -0.6812508646
+C  -0.7339031433 -0.0559741455  0.0612839050
+O  -0.6475140997 -0.5100826658  1.2303402927
+N  -1.9634351859  0.0441140363 -0.3680605758
+H   1.6395849263  0.6631346921  0.8662883654
+H   2.3168321557  0.4563633317 -0.7754437233
+H   1.7357043010 -0.9585215815  0.1492141066
+H  -2.2993380017  0.3714436951 -1.2572122681
+H  -2.2440709236 -0.5057845995  0.9925970227
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0263_s_-0.120_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0263_s_-0.120_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..de97c9d59dce80505aca27f3d387bb35cad70f0a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0263_s_-0.120_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=3.179167 q_nh=1.529583 q_oh=1.649583
+C   1.5745482924  0.0990713297 -0.0651733734
+O   0.3078866629  0.2930612026 -0.6791151170
+C  -0.7368561590 -0.0580886830  0.0661028491
+O  -0.6419047156 -0.5109650835  1.2332161194
+N  -1.9632825481  0.0453789708 -0.3712154616
+H   1.6389561828  0.6631352207  0.8660871549
+H   2.3123058048  0.4565117757 -0.7763620641
+H   1.7349948230 -0.9583818537  0.1490978451
+H  -2.2957309244  0.3732474142 -1.2612472923
+H  -2.2771406495 -0.5169185801  1.0162065114
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0264_s_-0.120_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0264_s_-0.120_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..62d47cd1a8b70c95c6b2f8b58d005a9627ca95be
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0264_s_-0.120_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=3.250000 q_nh=1.565000 q_oh=1.685000
+C   1.5717103715  0.0986538191 -0.0645579337
+O   0.3036524027  0.2914397723 -0.6767546543
+C  -0.7394529148 -0.0607400161  0.0717090967
+O  -0.6369409046 -0.5123287553  1.2364745387
+N  -1.9619535860  0.0465541563 -0.3739669105
+H   1.6372301656  0.6638815466  0.8666820536
+H   2.3036590780  0.4580373094 -0.7808231728
+H   1.7334846521 -0.9593296222  0.1492838952
+H  -2.2849537549  0.3757245905 -1.2651876486
+H  -2.3103236930 -0.5277450856  1.0395548083
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0265_s_-0.120_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0265_s_-0.120_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1c96df64cdd8ae0439421a2fdb7c6b6fa5a04972
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0265_s_-0.120_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=3.320833 q_nh=1.600417 q_oh=1.720417
+C   1.5691330867  0.0984161246 -0.0643041517
+O   0.3006796984  0.2905615965 -0.6750791724
+C  -0.7422046014 -0.0627368015  0.0763141211
+O  -0.6317753259 -0.5130676797  1.2389536855
+N  -1.9617031297  0.0476493184 -0.3766914739
+H   1.6364632451  0.6639194866  0.8665805301
+H   2.2990510506  0.4582631541 -0.7819626183
+H   1.7326295281 -0.9593111762  0.1491879220
+H  -2.2803238100  0.3774659100 -1.2689691304
+H  -2.3429578024 -0.5387279739  1.0628015109
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0266_s_-0.120_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0266_s_-0.120_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..605e5a949d29ffde412203aeb21e45e072d547c6
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0266_s_-0.120_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=3.391667 q_nh=1.635833 q_oh=1.755833
+C   1.5674376875  0.0986951306 -0.0652898835
+O   0.2943172819  0.2882218557 -0.6719005556
+C  -0.7477227850 -0.0662985718  0.0833193757
+O  -0.6279234426 -0.5154781832  1.2436666792
+N  -1.9634609842  0.0479094333 -0.3775972807
+H   1.6334391838  0.6649656043  0.8676743566
+H   2.2910037663  0.4618073529 -0.7911263004
+H   1.7303646913 -0.9609344182  0.1499838935
+H  -2.2585396260  0.3820467549 -1.2758115224
+H  -2.3764963225 -0.5500362540  1.0879447549
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0267_s_-0.120_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0267_s_-0.120_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6b1fea4fbd094f7169ec874ca574e917bf06e804
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0267_s_-0.120_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=3.462500 q_nh=1.671250 q_oh=1.791250
+C   1.5651963011  0.0985543402 -0.0652419733
+O   0.2914920999  0.2875683786 -0.6706333944
+C  -0.7504213528 -0.0682140750  0.0877937454
+O  -0.6234057813 -0.5161723187  1.2459828542
+N  -1.9632520589  0.0488011795 -0.3798518454
+H   1.6324114320  0.6650332772  0.8676563367
+H   2.2866982873  0.4622112900 -0.7926776766
+H   1.7292358956 -0.9610493398  0.1499026853
+H  -2.2526924439  0.3837267744 -1.2793271458
+H  -2.4090000207 -0.5609489941  1.1109835049
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0268_s_-0.120_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0268_s_-0.120_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7f4ddd05f45a725c55e8911e284d49a4b087df09
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0268_s_-0.120_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=3.533333 q_nh=1.706667 q_oh=1.826667
+C   1.5630286122  0.0984180668 -0.0651981736
+O   0.2888552524  0.2869761009 -0.6694879433
+C  -0.7530012316 -0.0700558410  0.0921044782
+O  -0.6191584889 -0.5168172139  1.2481560716
+N  -1.9629657110  0.0496401838 -0.3819751293
+H   1.6314404665  0.6651035130  0.8676070901
+H   2.2825130142  0.4625879390 -0.7941542596
+H   1.7281640391 -0.9611402118  0.1497976791
+H  -2.2469454786  0.3853306403 -1.2826538845
+H  -2.4414145589 -0.5717813421  1.1338194135
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0269_s_-0.120_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0269_s_-0.120_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ea2ea58a0c5776427d5a64697de329c6870f32fe
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0269_s_-0.120_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=3.604167 q_nh=1.742083 q_oh=1.862083
+C   1.5609245275  0.0982862786 -0.0651596753
+O   0.2863860599  0.2864346021 -0.6684458412
+C  -0.7554808257 -0.0718291864  0.0962588541
+O  -0.6151648845 -0.5174227282  1.2502070182
+N  -1.9626166482  0.0504237450 -0.3839640236
+H   1.6305143057  0.6651774846  0.8675316086
+H   2.2784244116  0.4629490700 -0.7955858575
+H   1.7271394139 -0.9612121986  0.1496738034
+H  -2.2412365518  0.3868736214 -1.2858160962
+H  -2.4737472613 -0.5825409802  1.1564760077
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0270_s_-0.120_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0270_s_-0.120_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c44f307bb66486f04a851c59b01a8b726f098ed7
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0270_s_-0.120_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=3.675000 q_nh=1.777500 q_oh=1.897500
+C   1.5588755394  0.0981580867 -0.0651252325
+O   0.2840624592  0.2859364579 -0.6674885382
+C  -0.7578575956 -0.0735308968  0.1002512090
+O  -0.6114022485 -0.5179873603  1.2521378774
+N  -1.9622131744  0.0511542793 -0.3858271630
+H   1.6296346708  0.6652525411  0.8674304179
+H   2.2744362896  0.4632894354 -0.7969595963
+H   1.7261624709 -0.9612639104  0.1495318803
+H  -2.2355917275  0.3883567779 -1.2888225640
+H  -2.5059971888 -0.5932324578  1.1789638533
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0271_s_-0.120_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0271_s_-0.120_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9d147ad1d8c4478a0ecc407ffb55601f95b5adcc
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0271_s_-0.120_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=3.745833 q_nh=1.812917 q_oh=1.932917
+C   1.5573834589  0.0988580815 -0.0670633002
+O   0.2795538281  0.2842822647 -0.6645139411
+C  -0.7624363575 -0.0761575772  0.1057887697
+O  -0.6090575220 -0.5198227714  1.2561508588
+N  -1.9642127633  0.0511414641 -0.3862713450
+H   1.6276708823  0.6651728355  0.8664448788
+H   2.2715305756  0.4650991220 -0.8017769754
+H   1.7244791659 -0.9606756243  0.1493751031
+H  -2.2201080297  0.3917484316 -1.2944543924
+H  -2.5393935266 -0.6044093125  1.2030955415
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0272_s_-0.120_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0272_s_-0.120_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fbcaeadd063dff4dbf911da814121cf9d06d0abd
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0272_s_-0.120_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=3.816667 q_nh=1.848333 q_oh=1.968333
+C   1.5555309175  0.0988010245 -0.0671856014
+O   0.2772740134  0.2838275463 -0.6636291855
+C  -0.7647764526 -0.0777873202  0.1096096284
+O  -0.6058133008 -0.5203884387  1.2580182058
+N  -1.9639133890  0.0517196720 -0.3878293866
+H   1.6267105038  0.6652724861  0.8663158844
+H   2.2678237548  0.4655529988 -0.8033982733
+H   1.7234303753 -0.9607455902  0.1492069221
+H  -2.2136907488  0.3932064143 -1.2972446551
+H  -2.5715996250 -0.6150256125  1.2253985144
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0273_s_-0.120_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0273_s_-0.120_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f821aa4404902b1db4533364f74eb64a0921c90a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0273_s_-0.120_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=3.887500 q_nh=1.883750 q_oh=2.003750
+C   1.5535638448  0.0996023937 -0.0694026125
+O   0.2730676368  0.2821648865 -0.6603724511
+C  -0.7687873703 -0.0801930958  0.1147713575
+O  -0.6042948464 -0.5221108583  1.2618106725
+N  -1.9653975087  0.0516511347 -0.3881920483
+H   1.6255000139  0.6648865467  0.8640321000
+H   2.2661534112  0.4665260458 -0.8062679301
+H   1.7223650036 -0.9589418700  0.1483532066
+H  -2.2000389502  0.3961249866 -1.3020090120
+H  -2.6053084025 -0.6259870380  1.2488279887
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0274_s_-0.120_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0274_s_-0.120_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2d97da45e5e0ebf474329f0728af9737fac51795
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0274_s_-0.120_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=3.958333 q_nh=1.919167 q_oh=2.039167
+C   1.5518548221  0.0996053696 -0.0696585263
+O   0.2708321049  0.2817325305 -0.6594979996
+C  -0.7710910868 -0.0817302461  0.1183753280
+O  -0.6015060904 -0.5226539332  1.2635821140
+N  -1.9652004516  0.0520847794 -0.3894849376
+H   1.6245290171  0.6649907758  0.8638192641
+H   2.2627974489  0.4670254458 -0.8079726854
+H   1.7213067347 -0.9589681516  0.1481296392
+H  -2.1931479447  0.3975376369 -1.3045713459
+H  -2.6374771361 -0.6365322821  1.2709521363
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0275_s_-0.120_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0275_s_-0.120_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ce062679ae16c87f59f50b8ef926ee7e231e8380
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0275_s_-0.120_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=4.029167 q_nh=1.954583 q_oh=2.074583
+C   1.5501886588  0.0996103792 -0.0699162628
+O   0.2687014938  0.2813406990 -0.6587046674
+C  -0.7733447633 -0.0832086993  0.1218427142
+O  -0.5988850978 -0.5231668067  1.2652707045
+N  -1.9650117606  0.0524675026 -0.3906830103
+H   1.6235898892  0.6650977116  0.8635971936
+H   2.2595185539  0.4675108125 -0.8096382067
+H   1.7202819553 -0.9589881821  0.1478971625
+H  -2.1862592460  0.3989061285 -1.3070001434
+H  -2.6695821574 -0.6470321306  1.2929668345
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0276_s_-0.120_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0276_s_-0.120_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b96abd7283358ec868acd5e13852147ac0a7ddf8
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0276_s_-0.120_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=-0.120000 sigma=4.100000 q_nh=1.990000 q_oh=2.110000
+C   1.5485601335  0.0996158662 -0.0701727115
+O   0.2666713260  0.2809877619 -0.6579880120
+C  -0.7755505211 -0.0846283023  0.1251739920
+O  -0.5964166818 -0.5236486617  1.2668784008
+N  -1.9648355509  0.0528013481 -0.3917947144
+H   1.6226806579  0.6652068174  0.8633686315
+H   2.2563125256  0.4679806726 -0.8112610398
+H   1.7192882505 -0.9590038574  0.1476570968
+H  -2.1793826799  0.4002318605 -1.3093002225
+H  -2.7016203867 -0.6574892290  1.3148790584
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0277_s_+0.000_sig_2.400.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0277_s_+0.000_sig_2.400.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..50b2288765b758e438d3f20fe65e0446c6164465
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0277_s_+0.000_sig_2.400.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=2.400000 q_nh=1.200000 q_oh=1.200000
+C   1.6031117347  0.1025159916 -0.0701992736
+O   0.3497470306  0.3105688243 -0.7163075745
+C  -0.6992027336 -0.0274185623 -0.0058919510
+O  -0.7118086598 -0.4971800371  1.1895923453
+N  -1.9531971036  0.0265305486 -0.3227950182
+H   1.6422111685  0.6632926750  0.8660723123
+H   2.3598589199  0.4554089605 -0.7676344689
+H   1.7394472971 -0.9587426094  0.1491708676
+H  -2.3005272414  0.3555401221 -1.2157901544
+H  -1.8400445606 -0.4039203715  0.7916144729
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0278_s_+0.000_sig_2.471.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0278_s_+0.000_sig_2.471.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0cf6bb7b014f988da8f3de9345fcdbea2c025da5
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0278_s_+0.000_sig_2.471.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=2.470833 q_nh=1.235417 q_oh=1.235417
+C   1.5956298355  0.1005738732 -0.0662444730
+O   0.3451123468  0.3098242367 -0.7130807985
+C  -0.7033467146 -0.0289483338 -0.0013293927
+O  -0.7004286417 -0.4981467272  1.1942876084
+N  -1.9559470230  0.0281199964 -0.3270103445
+H   1.6422735774  0.6628646025  0.8680036721
+H   2.3437838853  0.4544878472 -0.7681725422
+H   1.7385477401 -0.9597239040  0.1499456372
+H  -2.2962705966  0.3566770263 -1.2202372612
+H  -1.8757532538 -0.4182420452  0.8221563972
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0279_s_+0.000_sig_2.542.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0279_s_+0.000_sig_2.542.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..682653e2c66bd295a600b95fde5cc43b184c7fae
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0279_s_+0.000_sig_2.542.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=2.541667 q_nh=1.270833 q_oh=1.270833
+C   1.5923927604  0.1002093588 -0.0657035575
+O   0.3404243436  0.3077911716 -0.7081934105
+C  -0.7091263201 -0.0312759571  0.0040319382
+O  -0.6931213005 -0.4996867544  1.1993719138
+N  -1.9591350697  0.0295786617 -0.3311032029
+H   1.6425495227  0.6628219042  0.8681210376
+H   2.3402766490  0.4541756259 -0.7680608369
+H   1.7386232376 -0.9597331257  0.1498948480
+H  -2.2970446026  0.3582201621 -1.2247647540
+H  -1.9136907546 -0.4321987699  0.8519918040
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0280_s_+0.000_sig_2.612.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0280_s_+0.000_sig_2.612.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..32f5eb6c46f5cba973abe485284e08ffaebd93e6
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0280_s_+0.000_sig_2.612.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=2.612500 q_nh=1.306250 q_oh=1.306250
+C   1.5893328147  0.1000091601 -0.0655386654
+O   0.3350984657  0.3054054338 -0.7025023801
+C  -0.7153787553 -0.0337592025  0.0097329360
+O  -0.6849227846 -0.5007008051  1.2032729108
+N  -1.9627252218  0.0310635469 -0.3352626056
+H   1.6428792806  0.6629648038  0.8684399133
+H   2.3385567006  0.4540244893 -0.7680989560
+H   1.7388583042 -0.9600371046  0.1498668597
+H  -2.2981616172  0.3601188904 -1.2302383665
+H  -1.9495502450 -0.4456550010  0.8808191805
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0281_s_+0.000_sig_2.683.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0281_s_+0.000_sig_2.683.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..35067e11a7a00b665eb4c2188abb082ce5b668a5
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0281_s_+0.000_sig_2.683.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=2.683333 q_nh=1.341667 q_oh=1.341667
+C   1.5884793106  0.0998789230 -0.0653313055
+O   0.3303957109  0.3038447234 -0.6990605953
+C  -0.7211536193 -0.0362018255  0.0151697955
+O  -0.6782732273 -0.5021709212  1.2080006259
+N  -1.9668367661  0.0326230086 -0.3397582236
+H   1.6430012712  0.6631385760  0.8686487716
+H   2.3382533459  0.4540694728 -0.7682882407
+H   1.7389832740 -0.9603008990  0.1498560919
+H  -2.2991106877  0.3615989366 -1.2342914486
+H  -1.9853810475 -0.4586401788  0.9085951062
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0282_s_+0.000_sig_2.754.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0282_s_+0.000_sig_2.754.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e40c0704c3344384041c5dd65bc752d6fa07b4b0
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0282_s_+0.000_sig_2.754.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=2.754167 q_nh=1.377083 q_oh=1.377083
+C   1.5879724512  0.0997643544 -0.0651205402
+O   0.3268475740  0.3027346006 -0.6965777357
+C  -0.7263759617 -0.0383212414  0.0198791592
+O  -0.6725923184 -0.5031716647  1.2114088890
+N  -1.9699952801  0.0339281350 -0.3434631373
+H   1.6431049400  0.6633360839  0.8689227562
+H   2.3380703742  0.4541103773 -0.7684606718
+H   1.7391009960 -0.9606291030  0.1498642836
+H  -2.2998559758  0.3628467408 -1.2377326458
+H  -2.0215701096 -0.4716658168  0.9364092392
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0283_s_+0.000_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0283_s_+0.000_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..68ab6c31fdeddfe2c919c9dfd9be4e788161e7bd
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0283_s_+0.000_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=2.825000 q_nh=1.412500 q_oh=1.412500
+C   1.5852086128  0.0999517102 -0.0659117467
+O   0.3221447426  0.3007054921 -0.6928841677
+C  -0.7301228472 -0.0417085806  0.0274965319
+O  -0.6666003016 -0.5049614261  1.2164675874
+N  -1.9703459627  0.0358782212 -0.3486402149
+H   1.6428319466  0.6626676443  0.8676884302
+H   2.3363461675  0.4540926100 -0.7683874962
+H   1.7387273804 -0.9592709768  0.1497389078
+H  -2.2996881248  0.3647948137 -1.2421028575
+H  -2.0558414957 -0.4835755911  0.9620903069
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0284_s_+0.000_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0284_s_+0.000_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..edb75f144ec3a1005f673f4e056e6a72e744190c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0284_s_+0.000_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=2.895833 q_nh=1.447917 q_oh=1.447917
+C   1.5837491022  0.0998802080 -0.0659132456
+O   0.3182156775  0.2992873121 -0.6898620561
+C  -0.7348084051 -0.0441651776  0.0330481585
+O  -0.6603020193 -0.5059042980  1.2197392757
+N  -1.9723506993  0.0373684558 -0.3526836335
+H   1.6428533268  0.6626575146  0.8676221193
+H   2.3354557912  0.4540951050 -0.7685111579
+H   1.7387227051 -0.9592089309  0.1497116409
+H  -2.3000436861  0.3664813817 -1.2464900068
+H  -2.0895776703 -0.4958281883  0.9883688821
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0285_s_+0.000_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0285_s_+0.000_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3a3d7d16afd48a421840be182f58893b02e0bca2
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0285_s_+0.000_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=2.966667 q_nh=1.483333 q_oh=1.483333
+C   1.5766934966  0.0993487430 -0.0655687715
+O   0.3140213699  0.2967799245 -0.6881719004
+C  -0.7360612546 -0.0491055702  0.0425989766
+O  -0.6540785067 -0.5096950811  1.2279786992
+N  -1.9685101056  0.0383679814 -0.3552518887
+H   1.6391957471  0.6634340980  0.8662563318
+H   2.3176365539  0.4558500146 -0.7738332125
+H   1.7354024718 -0.9586138953  0.1492894490
+H  -2.2798477326  0.3722935333 -1.2550331225
+H  -2.1220996022 -0.5075115709  1.0154061863
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0286_s_+0.000_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0286_s_+0.000_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cbd43802bd0cfdfba20cff48bf51c05ffc54cce7
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0286_s_+0.000_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=3.037500 q_nh=1.518750 q_oh=1.518750
+C   1.5723096369  0.0989085491 -0.0650628383
+O   0.3082917452  0.2944887636 -0.6847524985
+C  -0.7399051716 -0.0520936251  0.0485962375
+O  -0.6473301277 -0.5111742185  1.2315319903
+N  -1.9678109911  0.0395564547 -0.3583154688
+H   1.6368375837  0.6640927424  0.8665034412
+H   2.3078273171  0.4572953871 -0.7781816153
+H   1.7333101509 -0.9592477887  0.1494236236
+H  -2.2656970773  0.3754173807 -1.2596643701
+H  -2.1541271847 -0.5192845310  1.0415361630
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0287_s_+0.000_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0287_s_+0.000_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3f40dbbbc483194c12f75b11081c1f63566fa913
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0287_s_+0.000_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=3.108333 q_nh=1.554167 q_oh=1.554167
+C   1.5694335794  0.0985567540 -0.0645451517
+O   0.3046383000  0.2934233178 -0.6825087395
+C  -0.7434618809 -0.0541674805  0.0534064097
+O  -0.6409279355 -0.5117952378  1.2339313248
+N  -1.9684457208  0.0407909215 -0.3615131262
+H   1.6362401111  0.6640727016  0.8666742392
+H   2.3028768359  0.4574356938 -0.7792109317
+H   1.7325637881 -0.9593680168  0.1494957291
+H  -2.2610625072  0.3772648783 -1.2638802711
+H  -2.1859945195 -0.5311637233  1.0671136384
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0288_s_+0.000_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0288_s_+0.000_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ee1a2f8b381309c9cc84f33c60e36672ef6729d7
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0288_s_+0.000_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=3.179167 q_nh=1.589583 q_oh=1.589583
+C   1.5670665081  0.0984526839 -0.0646079956
+O   0.2999388317  0.2918971816 -0.6798962128
+C  -0.7476865950 -0.0568138965  0.0591312700
+O  -0.6351843804 -0.5128349679  1.2367001813
+N  -1.9692030551  0.0418034958 -0.3642222831
+H   1.6343364134  0.6644332805  0.8671339310
+H   2.2974756175  0.4586777135 -0.7827972253
+H   1.7308608076 -0.9600414967  0.1497761103
+H  -2.2509025417  0.3797618687 -1.2682550310
+H  -2.2179561488 -0.5429449732  1.0928179708
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0289_s_+0.000_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0289_s_+0.000_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b19c00518f1bde56fa2d960efa59b79233f61348
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0289_s_+0.000_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=3.250000 q_nh=1.625000 q_oh=1.625000
+C   1.5645447998  0.0981706129 -0.0642267279
+O   0.2967916716  0.2910505196 -0.6781298836
+C  -0.7508490481 -0.0588165391  0.0638084239
+O  -0.6296290793 -0.5133939315  1.2388323743
+N  -1.9695297484  0.0429059012 -0.3670697331
+H   1.6336825460  0.6644256097  0.8672629672
+H   2.2928345343  0.4588869088 -0.7839433712
+H   1.7300607302 -0.9601570729  0.1498212666
+H  -2.2460511623  0.3814938287 -1.2721174318
+H  -2.2495988506 -0.5546191713  1.1179050430
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0290_s_+0.000_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0290_s_+0.000_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7715d3dcb8186e09b4a48caba6cbd2630e22943e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0290_s_+0.000_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=3.320833 q_nh=1.660417 q_oh=1.660417
+C   1.5621463206  0.0979077028 -0.0638802629
+O   0.2938670424  0.2902569793 -0.6764792607
+C  -0.7538052471 -0.0607536767  0.0683429585
+O  -0.6244547013 -0.5139117814  1.2408129564
+N  -1.9697353762  0.0439541497 -0.3697685507
+H   1.6330721924  0.6644241267  0.8673359665
+H   2.2883793086  0.4590895231 -0.7850522729
+H   1.7293130371 -0.9602348099  0.1498318602
+H  -2.2413019351  0.3831581519 -1.2757991829
+H  -2.2811484716 -0.5661955209  1.1427534395
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0291_s_+0.000_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0291_s_+0.000_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..643b26ad95f2b6d502db859164f7dccdc0b81a90
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0291_s_+0.000_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=3.391667 q_nh=1.695833 q_oh=1.695833
+C   1.5609555216  0.0982604599 -0.0649369846
+O   0.2896130048  0.2888689060 -0.6740986002
+C  -0.7579182307 -0.0634899150  0.0742938068
+O  -0.6205166317 -0.5152867911  1.2440343130
+N  -1.9709216583  0.0445666841 -0.3715862218
+H   1.6305650713  0.6646578301  0.8674783866
+H   2.2850173297  0.4608227579 -0.7896158590
+H   1.7271198664 -0.9607035600  0.1500901545
+H  -2.2294931158  0.3858100981 -1.2802092051
+H  -2.3134979646 -0.5778885693  1.1682324788
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0292_s_+0.000_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0292_s_+0.000_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..be6b3473dc259afa73459570942b496d875d2b51
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0292_s_+0.000_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=3.462500 q_nh=1.731250 q_oh=1.731250
+C   1.5588400558  0.0980812789 -0.0647700367
+O   0.2868985782  0.2881752772 -0.6726727536
+C  -0.7606769616 -0.0653762697  0.0787130276
+O  -0.6160614409 -0.5158048669  1.2458985522
+N  -1.9709581062  0.0454788711 -0.3739570037
+H   1.6298371882  0.6646847332  0.8675290818
+H   2.2808530811  0.4611673066 -0.7910234009
+H   1.7262717990 -0.9608086312  0.1500853300
+H  -2.2241113475  0.3873991095 -1.2835577129
+H  -2.3449323029 -0.5893046004  1.1927018012
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0293_s_+0.000_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0293_s_+0.000_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..40b085138c14d5c27d5f27a9f86ad627d3304686
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0293_s_+0.000_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=3.533333 q_nh=1.766667 q_oh=1.766667
+C   1.5568213913  0.0979181078 -0.0646335879
+O   0.2843361535  0.2875235095 -0.6713360551
+C  -0.7632911971 -0.0672103842  0.0830191791
+O  -0.6119091797 -0.5162971891  1.2476623488
+N  -1.9709264213  0.0463402934 -0.3761990694
+H   1.6291391365  0.6647198643  0.8675436482
+H   2.2768300654  0.4615139513 -0.7924220714
+H   1.7254614647 -0.9608931431  0.1500555935
+H  -2.2187578146  0.3889319603 -1.2867482997
+H  -2.3762944841 -0.6006410322  1.2169748084
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0294_s_+0.000_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0294_s_+0.000_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2536dff8491a4c951c0ce3c8a5f0891b77a6c266
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0294_s_+0.000_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=3.604167 q_nh=1.802083 q_oh=1.802083
+C   1.5548873257  0.0977648454 -0.0645140279
+O   0.2819310640  0.2869193367 -0.6700964597
+C  -0.7657682247 -0.0689862726  0.0872003698
+O  -0.6080323242 -0.5167611201  1.2493297234
+N  -1.9708341827  0.0471561019 -0.3783266765
+H   1.6284819987  0.6647628683  0.8675286511
+H   2.2729356644  0.4618525749 -0.7937891080
+H   1.7246964602 -0.9609606897  0.1500019190
+H  -2.2134831526  0.3903994699 -1.2897720403
+H  -2.4075834739 -0.6119006841  1.2410554737
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0295_s_+0.000_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0295_s_+0.000_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..aa28e7866a2fd266f03b34ee4948a8653d56d974
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0295_s_+0.000_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=3.675000 q_nh=1.837500 q_oh=1.837500
+C   1.5541479684  0.0985927280 -0.0666798071
+O   0.2778882562  0.2854176583 -0.6672766735
+C  -0.7695068102 -0.0717052046  0.0931568135
+O  -0.6059754767 -0.5185926614  1.2533723571
+N  -1.9720646172  0.0473495353 -0.3792322967
+H   1.6258168988  0.6646824163  0.8665490563
+H   2.2715051876  0.4636697828 -0.7984644673
+H   1.7223426343 -0.9604711924  0.1498152594
+H  -2.2003101891  0.3931997686 -1.2942632819
+H  -2.4404379167 -0.6234359425  1.2660882039
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0296_s_+0.000_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0296_s_+0.000_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2711ad3f089e506a0c99bf9e08054b5e6354b06c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0296_s_+0.000_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=3.745833 q_nh=1.872917 q_oh=1.872917
+C   1.5524233375  0.0985190762 -0.0667364338
+O   0.2755937020  0.2848711338 -0.6661407771
+C  -0.7719263461 -0.0734172122  0.0971887023
+O  -0.6026621498 -0.5190706110  1.2550060385
+N  -1.9719214233  0.0480280842 -0.3810607223
+H   1.6251055499  0.6647408525  0.8664772956
+H   2.2679458592  0.4641066287 -0.8000339356
+H   1.7215296630 -0.9605278367  0.1497219829
+H  -2.1945185158  0.3946047643 -1.2970189545
+H  -2.4716875532 -0.6345856445  1.2898938447
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0297_s_+0.000_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0297_s_+0.000_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..55a46117f63c2d12d189f7b5a45ffd6500210bc8
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0297_s_+0.000_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=3.816667 q_nh=1.908333 q_oh=1.908333
+C   1.5507582796  0.0984487662 -0.0667968713
+O   0.2734324038  0.2843704174 -0.6650984046
+C  -0.7742520009 -0.0750699899  0.1010895236
+O  -0.5995630360 -0.5195213239  1.2565600216
+N  -1.9717330069  0.0486620204 -0.3827853928
+H   1.6244352668  0.6648079866  0.8663888600
+H   2.2644753370  0.4645301782 -0.8015639526
+H   1.7207603241 -0.9605767740  0.1496100735
+H  -2.1887989696  0.3959508536 -1.2996234736
+H  -2.5028693117 -0.6456732568  1.3135426671
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0298_s_+0.000_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0298_s_+0.000_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9f483af4674c81081380d0c814af865f6643af01
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0298_s_+0.000_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=3.887500 q_nh=1.943750 q_oh=1.943750
+C   1.5491288865  0.0983782348 -0.0668552942
+O   0.2713885363  0.2839118433 -0.6641458973
+C  -0.7764817078 -0.0766674753  0.1048673460
+O  -0.5966537330 -0.5199477748  1.2580423743
+N  -1.9715020207  0.0492514998 -0.3844094590
+H   1.6237940441  0.6648844528  0.8662863391
+H   2.2610393839  0.4649430498 -0.8030667297
+H   1.7200221031 -0.9606205886  0.1494811717
+H  -2.1830854384  0.3972475090 -1.3020883980
+H  -2.5339767157 -0.6567025207  1.3370478326
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0299_s_+0.000_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0299_s_+0.000_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bcded6b49a6ea461a475a8aa22af974c9eb22645
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0299_s_+0.000_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=3.958333 q_nh=1.979167 q_oh=1.979167
+C   1.5479730319  0.0993756665 -0.0694682975
+O   0.2674751148  0.2823192675 -0.6608814704
+C  -0.7792076035 -0.0792061724  0.1105729807
+O  -0.5958985203 -0.5218532533  1.2622149009
+N  -1.9725154066  0.0492398156 -0.3849539876
+H   1.6218632165  0.6646129005  0.8639568440
+H   2.2606881582  0.4661649112 -0.8063978550
+H   1.7182814883 -0.9589690022  0.1485147670
+H  -2.1705185072  0.3997741899 -1.3059679530
+H  -2.5671815042 -0.6679428768  1.3612195160
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0300_s_+0.000_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0300_s_+0.000_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d4fb66dc3646db08a468815f2c9f038731cadb98
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0300_s_+0.000_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=4.029167 q_nh=2.014583 q_oh=2.014583
+C   1.5464691772  0.0993810023 -0.0697028112
+O   0.2654446254  0.2818760589 -0.6599430860
+C  -0.7813566315 -0.0807607471  0.1142536751
+O  -0.5934448714 -0.5223108325  1.2637220487
+N  -1.9723822495  0.0496934651 -0.3863356756
+H   1.6211647134  0.6646974800  0.8637436790
+H   2.2575399079  0.4666549731 -0.8080682287
+H   1.7174928756 -0.9589559284  0.1483169109
+H  -2.1641686691  0.4010398391 -1.3082023572
+H  -2.5982979620 -0.6788904896  1.3845231367
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0301_s_+0.000_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0301_s_+0.000_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3b2fb24566b7ff1abb5725f4403fd13ade047825
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0301_s_+0.000_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.000000 sigma=4.100000 q_nh=2.050000 q_oh=2.050000
+C   1.5450022269  0.0993955190 -0.0699586969
+O   0.2634892612  0.2814709440 -0.6590922381
+C  -0.7834325020 -0.0822888512  0.1178770972
+O  -0.5911658415 -0.5227623880  1.2651976822
+N  -1.9722833340  0.0501010770 -0.3876389391
+H   1.6204597756  0.6647955870  0.8635121161
+H   2.2544119706  0.4671555838 -0.8097665784
+H   1.7167034737 -0.9589406673  0.1480999905
+H  -2.1576372202  0.4022695968 -1.3102900263
+H  -2.6293735267 -0.6897908837  1.4077140441
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0302_s_+0.120_sig_2.400.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0302_s_+0.120_sig_2.400.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9ab69c43de44e565a77193f109366a18c7ac4bf6
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0302_s_+0.120_sig_2.400.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=2.400000 q_nh=1.260000 q_oh=1.140000
+C   1.5970104746  0.1014665263 -0.0683339986
+O   0.3467331116  0.3122517216 -0.7196113120
+C  -0.7072135172 -0.0238106933 -0.0156271869
+O  -0.7047018880 -0.4975903557  1.1921112400
+N  -1.9559372610  0.0244950203 -0.3182366376
+H   1.6414101224  0.6631760489  0.8673563257
+H   2.3504027640  0.4546452683 -0.7674456110
+H   1.7380832000 -0.9596087635  0.1495945396
+H  -2.2842338606  0.3573571099 -1.2191750422
+H  -1.7888637644 -0.4231559166  0.8476514600
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0303_s_+0.120_sig_2.471.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0303_s_+0.120_sig_2.471.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e7bf87e7ede0a39237d882075af9aa8d179ec17d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0303_s_+0.120_sig_2.471.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=2.470833 q_nh=1.295417 q_oh=1.175417
+C   1.5934308347  0.1003245682 -0.0659114204
+O   0.3434684420  0.3104191199 -0.7145423600
+C  -0.7114545527 -0.0255544154 -0.0112228415
+O  -0.6973251689 -0.4992873707  1.1977173133
+N  -1.9598892007  0.0261919595 -0.3229395524
+H   1.6423045113  0.6630625930  0.8681740593
+H   2.3423687285  0.4541147447 -0.7675451118
+H   1.7385169808 -0.9599629795  0.1498685989
+H  -2.2862421877  0.3582175535 -1.2226722046
+H  -1.8270923769 -0.4378598641  0.8791940686
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0304_s_+0.120_sig_2.542.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0304_s_+0.120_sig_2.542.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1cf2622aaeda8a4a74777ff88fce7a9fe2d0aa15
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0304_s_+0.120_sig_2.542.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=2.541667 q_nh=1.330833 q_oh=1.210833
+C   1.5910103122  0.0999459336 -0.0652437490
+O   0.3396137841  0.3083052366 -0.7093934407
+C  -0.7165770549 -0.0279146185 -0.0057118686
+O  -0.6907540260 -0.5008260004  1.2026658075
+N  -1.9634599493  0.0277553044 -0.3273301270
+H   1.6427550572  0.6630428971  0.8682929410
+H   2.3396344965  0.4539146308 -0.7675637149
+H   1.7387991583 -0.9599815342  0.1498373806
+H  -2.2883040980  0.3595534449 -1.2267979751
+H  -1.8646818940 -0.4521773128  0.9100158000
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0305_s_+0.120_sig_2.612.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0305_s_+0.120_sig_2.612.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..59f0940c0367e6c3f0c791f1c23422df17a4e9a5
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0305_s_+0.120_sig_2.612.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=2.612500 q_nh=1.366250 q_oh=1.246250
+C   1.5893510962  0.0998476847 -0.0651954495
+O   0.3349515208  0.3063064083 -0.7049494544
+C  -0.7223521297 -0.0306705564  0.0004872508
+O  -0.6841418626 -0.5023695496  1.2075245771
+N  -1.9669452775  0.0293384309 -0.3318273965
+H   1.6429183259  0.6630901470  0.8682875626
+H   2.3387307711  0.4539060061 -0.7676768171
+H   1.7389187763 -0.9599924406  0.1497941880
+H  -2.2893970259  0.3611693634 -1.2311607057
+H  -1.9007433001 -0.4659361373  0.9397698174
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0306_s_+0.120_sig_2.683.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0306_s_+0.120_sig_2.683.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0f26bedc48c771c93d767a45be166f89e6bf1346
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0306_s_+0.120_sig_2.683.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=2.683333 q_nh=1.401667 q_oh=1.281667
+C   1.5875970046  0.0997977922 -0.0652800698
+O   0.3305479009  0.3045459391 -0.7012331220
+C  -0.7278636538 -0.0333586782  0.0064449166
+O  -0.6777920092 -0.5036541118  1.2116217117
+N  -1.9698727243  0.0308261437 -0.3360616992
+H   1.6430018729  0.6629735427  0.8680365764
+H   2.3377863050  0.4538661283 -0.7676641934
+H   1.7389478458 -0.9597144263  0.1497533727
+H  -2.2892495292  0.3627583488 -1.2351192357
+H  -1.9360509533 -0.4794138017  0.9689979670
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0307_s_+0.120_sig_2.754.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0307_s_+0.120_sig_2.754.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c19eea4bb73c3296dc17813cd3500ca9d40cd774
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0307_s_+0.120_sig_2.754.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=2.754167 q_nh=1.437083 q_oh=1.317083
+C   1.5836312122  0.0999682406 -0.0661665370
+O   0.3243524312  0.3021600267 -0.6969467458
+C  -0.7335470150 -0.0366098084  0.0133062949
+O  -0.6705563899 -0.5050626889  1.2158248510
+N  -1.9722151395  0.0321904630 -0.3402218337
+H   1.6428858832  0.6621215521  0.8665221856
+H   2.3356707977  0.4536256643 -0.7670633549
+H   1.7386631450 -0.9580043738  0.1496254387
+H  -2.2847386642  0.3652593437 -1.2400644431
+H  -1.9693880661 -0.4924081307  0.9976857991
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0308_s_+0.120_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0308_s_+0.120_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..db908f1a2c145b0058d68c96b5929d12390f6dc6
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0308_s_+0.120_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=2.825000 q_nh=1.472500 q_oh=1.352500
+C   1.5762791683  0.1001564405 -0.0676090886
+O   0.3148083260  0.2995941037 -0.6954198311
+C  -0.7403235880 -0.0419871863  0.0233247481
+O  -0.6611153438 -0.5089392171  1.2250553766
+N  -1.9735425594  0.0326182044 -0.3423192918
+H   1.6390062932  0.6631585805  0.8652854020
+H   2.3248755267  0.4548112497 -0.7702507727
+H   1.7352875365 -0.9577845398  0.1490729424
+H  -2.2619996763  0.3721674418 -1.2510093331
+H  -1.9991996856 -0.5053651611  1.0281448122
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0309_s_+0.120_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0309_s_+0.120_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..acece97553adb894664d3290014e81aedec757ac
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0309_s_+0.120_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=2.895833 q_nh=1.507917 q_oh=1.387917
+C   1.5720244341  0.0995900054 -0.0667622689
+O   0.3103005073  0.2979576428 -0.6930893270
+C  -0.7437573208 -0.0447280135  0.0289887453
+O  -0.6540725907 -0.5101956861  1.2283579359
+N  -1.9742225288  0.0335833998 -0.3448904602
+H   1.6365285504  0.6639224728  0.8655683920
+H   2.3155969058  0.4557116816 -0.7734016400
+H   1.7330354238 -0.9585256711  0.1489956139
+H  -2.2493508231  0.3751478270 -1.2558488084
+H  -2.0313707607 -0.5184032566  1.0571999379
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0310_s_+0.120_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0310_s_+0.120_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1dd8da4d3f54d7e181ac2d12a0e1b7297b0d446e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0310_s_+0.120_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=2.966667 q_nh=1.543333 q_oh=1.423333
+C   1.5688427965  0.0990485912 -0.0658027903
+O   0.3065423888  0.2967071536 -0.6903958339
+C  -0.7474606826 -0.0468456119  0.0338898990
+O  -0.6468730212 -0.5107265404  1.2305901759
+N  -1.9756291016  0.0348855494 -0.3483449407
+H   1.6360524737  0.6639305123  0.8660011018
+H   2.3096510012  0.4558419113 -0.7745377144
+H   1.7323900327 -0.9588154161  0.1492156587
+H  -2.2444941313  0.3770762636 -1.2602573452
+H  -2.0625788612 -0.5310510357  1.0848449624
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0311_s_+0.120_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0311_s_+0.120_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4df1b197af314d94571de171b4704e4d89bfc1ae
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0311_s_+0.120_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=3.037500 q_nh=1.578750 q_oh=1.458750
+C   1.5659653264  0.0985803309 -0.0649889201
+O   0.3029887221  0.2955354249 -0.6878636302
+C  -0.7510291078 -0.0488766900  0.0385989799
+O  -0.6401831745 -0.5112056576  1.2326430448
+N  -1.9768363771  0.0361562671 -0.3517087615
+H   1.6356463262  0.6639198655  0.8663583334
+H   2.3043234407  0.4559659477 -0.7755783629
+H   1.7318218452 -0.9590431890  0.1494061067
+H  -2.2399883149  0.3788775012 -1.2643768351
+H  -2.0935853803 -0.5435433307  1.1121114491
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0312_s_+0.120_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0312_s_+0.120_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8d653ff6d3c846405d7635eeab2c83f58b052a35
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0312_s_+0.120_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=3.108333 q_nh=1.614167 q_oh=1.494167
+C   1.5632701643  0.0981624740 -0.0642791312
+O   0.2996039266  0.2944261545 -0.6854679357
+C  -0.7544799508 -0.0508588076  0.0431986202
+O  -0.6338859043 -0.5116502226  1.2345711272
+N  -1.9778710990  0.0373843417 -0.3549583434
+H   1.6353169150  0.6638962735  0.8666345906
+H   2.2994076615  0.4560685609 -0.7765135796
+H   1.7313334391 -0.9592037998  0.1495590401
+H  -2.2357307990  0.3806399631 -1.2684103292
+H  -2.1243401924 -0.5558991596  1.1390615760
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0313_s_+0.120_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0313_s_+0.120_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d26cf007904ce3dca4cad72b2fd657e15e3dbc25
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0313_s_+0.120_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=3.179167 q_nh=1.649583 q_oh=1.529583
+C   1.5614536205  0.0981019910 -0.0643849152
+O   0.2958631650  0.2930817726 -0.6830479013
+C  -0.7582738499 -0.0533077229  0.0485805079
+O  -0.6286608503 -0.5126788675  1.2373126968
+N  -1.9780233450  0.0385780687 -0.3580156017
+H   1.6328828332  0.6641833313  0.8670366648
+H   2.2943818154  0.4572786500 -0.7800086678
+H   1.7290772403 -0.9598515504  0.1498042538
+H  -2.2262989244  0.3824665987 -1.2712902244
+H  -2.1555623347 -0.5680375182  1.1656715743
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0314_s_+0.120_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0314_s_+0.120_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a6eb0283ef24af8e60324913cf8fb173f840c647
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0314_s_+0.120_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=3.250000 q_nh=1.685000 q_oh=1.565000
+C   1.5590023365  0.0977769070 -0.0638811303
+O   0.2926378376  0.2920992885 -0.6809718712
+C  -0.7616668433 -0.0553108761  0.0532118464
+O  -0.6229970476 -0.5131090109  1.2391031951
+N  -1.9786566535  0.0397009540 -0.3609897054
+H   1.6324750984  0.6641558973  0.8672562282
+H   2.2898161735  0.4574730677 -0.7811029798
+H   1.7285197252 -0.9599872650  0.1499450393
+H  -2.2215983934  0.3842346753 -1.2752071902
+H  -2.1858535538 -0.5801528687  1.1920961528
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0315_s_+0.120_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0315_s_+0.120_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..037da0def41f7269032c988d2e1930cba96fbd42
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0315_s_+0.120_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=3.320833 q_nh=1.720417 q_oh=1.600417
+C   1.5566770233  0.0974736091 -0.0634184644
+O   0.2896041420  0.2911700903 -0.6790113034
+C  -0.7648338008 -0.0572655086  0.0577486529
+O  -0.6177277421 -0.5135009144  1.2407478687
+N  -1.9791469792  0.0407748595 -0.3638220544
+H   1.6320933022  0.6641406610  0.8674289663
+H   2.2854271769  0.4576734377 -0.7821921633
+H   1.7279974152 -0.9600985428  0.1500514714
+H  -2.2169674742  0.3859452402 -1.2789705057
+H  -2.2160517564 -0.5921747926  1.2182918385
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0316_s_+0.120_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0316_s_+0.120_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6e1afecd449357273ea4e5cab966ed637d397b3b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0316_s_+0.120_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=3.391667 q_nh=1.755833 q_oh=1.635833
+C   1.5572271980  0.0988033290 -0.0667162935
+O   0.2850226353  0.2889278764 -0.6750705863
+C  -0.7679433720 -0.0613949550  0.0669253297
+O  -0.6155911286 -0.5164882703  1.2469544925
+N  -1.9783827300  0.0414721490 -0.3655039251
+H   1.6254026737  0.6643290558  0.8665122996
+H   2.2840597003  0.4610518660 -0.7904815196
+H   1.7221351714 -0.9602042226  0.1500183164
+H  -2.1998738822  0.3892323183 -1.2835011499
+H  -2.2490722715 -0.6041529260  1.2447277750
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0317_s_+0.120_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0317_s_+0.120_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bae75c13c6fe4cbedda36c59fa6216a4e4629587
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0317_s_+0.120_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=3.462500 q_nh=1.791250 q_oh=1.671250
+C   1.5552072458  0.0986702304 -0.0666427002
+O   0.2820485116  0.2880932501 -0.6733154837
+C  -0.7708785441 -0.0634135704  0.0716342763
+O  -0.6111155432 -0.5169597790  1.2486451181
+N  -1.9787592223  0.0423779992 -0.3679676830
+H   1.6247155831  0.6642934373  0.8666086030
+H   2.2800915112  0.4615044886 -0.7921197768
+H   1.7213164063 -0.9602991872  0.1501175126
+H  -2.1940209226  0.3909098781 -1.2869472912
+H  -2.2792832397 -0.6160194254  1.2705605304
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0318_s_+0.120_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0318_s_+0.120_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..50bada4d7bbc77eddeeceab78d1c17d7e8031c3c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0318_s_+0.120_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=3.533333 q_nh=1.826667 q_oh=1.706667
+C   1.5532821354  0.0985493345 -0.0665904928
+O   0.2792386152  0.2873072078 -0.6716610769
+C  -0.7736438671 -0.0653768750  0.0762312607
+O  -0.6069596848 -0.5174062964  1.2502410366
+N  -1.9790632209  0.0432412925 -0.3703175827
+H   1.6240784297  0.6642742939  0.8666680843
+H   2.2762324557  0.4619559750 -0.7937483195
+H   1.7205531781 -0.9603768551  0.1501823564
+H  -2.1882197223  0.3925160985 -1.2902093708
+H  -2.3094316888 -0.6278079023  1.2961939716
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0319_s_+0.120_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0319_s_+0.120_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..009dbfc161f90a1360af2339e6c63cbd4f9afb51
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0319_s_+0.120_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=3.604167 q_nh=1.862083 q_oh=1.742083
+C   1.5514433073  0.0984381545 -0.0665548204
+O   0.2765899538  0.2865723909 -0.6701116683
+C  -0.7762526495 -0.0672855670  0.0807177834
+O  -0.6031005246 -0.5178263104  1.2517452687
+N  -1.9792921144  0.0440633887 -0.3725583658
+H   1.6234942718  0.6642705170  0.8666952495
+H   2.2724725866  0.4624008110 -0.7953549881
+H   1.7198471929 -0.9604394478  0.1502150212
+H  -2.1824966619  0.3940493314 -1.2932893354
+H  -2.3395219764 -0.6395225898  1.3216373106
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0320_s_+0.120_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0320_s_+0.120_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..245676cdf909881a2ef46c70b044abeae8342533
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0320_s_+0.120_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=3.675000 q_nh=1.897500 q_oh=1.777500
+C   1.5496816182  0.0983320344 -0.0665252041
+O   0.2741001103  0.2858878883 -0.6686637360
+C  -0.7787223691 -0.0691313549  0.0850721484
+O  -0.5995118660 -0.5182205660  1.2531669520
+N  -1.9794506485  0.0448455924 -0.3746954126
+H   1.6229685818  0.6642811731  0.8666948860
+H   2.2687996713  0.4628340206 -0.7969288286
+H   1.7192021800 -0.9604891322  0.1502175386
+H  -2.1768734218  0.3955077067 -1.2961877793
+H  -2.3695529299 -0.6511676634  1.3469003580
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0321_s_+0.120_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0321_s_+0.120_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6b4d2335e0c0fd58214308b446551472730dd7bc
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0321_s_+0.120_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=3.745833 q_nh=1.932917 q_oh=1.812917
+C   1.5479909761  0.0982292369 -0.0664984126
+O   0.2717718442  0.2852566723 -0.6673241467
+C  -0.7810722255 -0.0709142234  0.0892920869
+O  -0.5961745318 -0.5185929455  1.2545205523
+N  -1.9795404010  0.0455877220 -0.3767300149
+H   1.6224993332  0.6643065928  0.8666700514
+H   2.2652080768  0.4632531802 -0.7984641910
+H   1.7186161454 -0.9605284829  0.1501909294
+H  -2.1713587541  0.3968939588 -1.2989129548
+H  -2.3995286501 -0.6627478535  1.3719944939
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0322_s_+0.120_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0322_s_+0.120_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4534e969711a6779f8d5db2c656804a529a92084
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0322_s_+0.120_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=3.816667 q_nh=1.968333 q_oh=1.848333
+C   1.5463638194  0.0981265837 -0.0664674422
+O   0.2695946368  0.2846750111 -0.6660839139
+C  -0.7833004936 -0.0726285436  0.0933647765
+O  -0.5930692917 -0.5189380889  1.2557973479
+N  -1.9795552840  0.0462911092 -0.3786654988
+H   1.6220885608  0.6643453649  0.8666258606
+H   2.2616907792  0.4636535906 -0.7999500238
+H   1.7180903656 -0.9605598653  0.1501382920
+H  -2.1659822487  0.3982055632 -1.3014642511
+H  -2.4294493536 -0.6742661488  1.3969269805
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0323_s_+0.120_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0323_s_+0.120_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..168f314f307c713d817defac2b714098e86721f0
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0323_s_+0.120_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=3.887500 q_nh=2.003750 q_oh=1.883750
+C   1.5458067887  0.0991685033 -0.0691303746
+O   0.2665220439  0.2832183597 -0.6630480576
+C  -0.7848076798 -0.0752347371  0.0994113999
+O  -0.5928204216 -0.5209920389  1.2602155394
+N  -1.9790042647  0.0464437099 -0.3792636950
+H   1.6192917445  0.6641818388  0.8643517472
+H   2.2613859512  0.4650703689 -0.8037379797
+H   1.7155325725 -0.9591112020  0.1491321820
+H  -2.1547615079  0.4003281040 -1.3045584069
+H  -2.4623377398 -0.6859155229  1.4221392991
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0324_s_+0.120_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0324_s_+0.120_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c4e2d2271943f0cda07bff820eafd23cd25bd427
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0324_s_+0.120_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=3.958333 q_nh=2.039167 q_oh=1.919167
+C   1.5443664622  0.0991470353 -0.0692829172
+O   0.2644447522  0.2826846498 -0.6618872242
+C  -0.7869608428 -0.0768831800  0.1033371740
+O  -0.5902287875 -0.5213739185  1.2615371611
+N  -1.9789490384  0.0470118658 -0.3809139433
+H   1.6188452677  0.6642309334  0.8642035916
+H   2.2582348804  0.4655432161 -0.8053680404
+H   1.7149777449 -0.9590924826  0.1490083916
+H  -2.1490391448  0.4015598769 -1.3068187851
+H  -2.4923087296 -0.6973383351  1.4468183314
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0325_s_+0.120_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0325_s_+0.120_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e188887bd7033f44b0b269e155abe1b4c5c56c3a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0325_s_+0.120_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=4.029167 q_nh=2.074583 q_oh=1.954583
+C   1.5429776779  0.0991289827 -0.0694411708
+O   0.2624860554  0.2821927102 -0.6608122647
+C  -0.7890295305 -0.0784763669  0.1071427926
+O  -0.5878210637 -0.5217417641  1.2628210985
+N  -1.9788488897  0.0475374173 -0.3824689898
+H   1.6184293975  0.6642922639  0.8640396942
+H   2.2551566234  0.4660065705 -0.8069701777
+H   1.7144574966 -0.9590705504  0.1488626592
+H  -2.1433884218  0.4027405243 -1.3089475556
+H  -2.5222320048 -0.7087118302  1.4713696831
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0326_s_+0.120_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0326_s_+0.120_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..22d0b314c89c535cb5bc0594e79a0d4efefab3ee
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0326_s_+0.120_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.120000 sigma=4.100000 q_nh=2.110000 q_oh=1.990000
+C   1.5416369075  0.0991169634 -0.0696120439
+O   0.2606383233  0.2817390310 -0.6598155032
+C  -0.7910216255 -0.0800136436  0.1108253775
+O  -0.5855904731 -0.5221006593  1.2640802107
+N  -1.9787040093  0.0480188490 -0.3839278393
+H   1.6180349739  0.6643633305  0.8638562367
+H   2.2521620546  0.4664614677 -0.8085457386
+H   1.7139634586 -0.9590420374  0.1486946917
+H  -2.1377974587  0.4038730161 -1.3109482921
+H  -2.5521166576 -0.7200394507  1.4958020279
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0327_s_+0.240_sig_2.400.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0327_s_+0.240_sig_2.400.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..11169af275ff527f94b705325fe1dcfb67cb68c8
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0327_s_+0.240_sig_2.400.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=2.400000 q_nh=1.320000 q_oh=1.080000
+C   1.5948037768  0.1016163672 -0.0690123586
+O   0.3446216942  0.3131231287 -0.7220837773
+C  -0.7144089960 -0.0209552237 -0.0241816359
+O  -0.7031505736 -0.4991558764  1.1963231512
+N  -1.9588510827  0.0227229952 -0.3144581884
+H   1.6407250735  0.6633315439  0.8669867881
+H   2.3502687076  0.4543319086 -0.7667115257
+H   1.7374166349 -0.9595188365  0.1492721388
+H  -2.2735634496  0.3584710035 -1.2201886329
+H  -1.7406064981 -0.4416171096  0.9017480418
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0328_s_+0.240_sig_2.471.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0328_s_+0.240_sig_2.471.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..afc3f8428c30ba336628076dc18cc4e5f958b22a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0328_s_+0.240_sig_2.471.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=2.470833 q_nh=1.355417 q_oh=1.115417
+C   1.5919459066  0.1001776609 -0.0657589697
+O   0.3425552974  0.3110230931 -0.7160198907
+C  -0.7188167267 -0.0225597330 -0.0200229720
+O  -0.6953890497 -0.5004114752  1.2009040980
+N  -1.9630577250  0.0245458004 -0.3194060660
+H   1.6423356409  0.6632445785  0.8682599541
+H   2.3417784270  0.4538557887 -0.7670381431
+H   1.7385307736 -0.9601445826  0.1497891572
+H  -2.2780688923  0.3592425252 -1.2240031424
+H  -1.7775364326 -0.4565867450  0.9340881033
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0329_s_+0.240_sig_2.542.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0329_s_+0.240_sig_2.542.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..547327728b564a66e0b1d5dae8421eee04009a6a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0329_s_+0.240_sig_2.542.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=2.541667 q_nh=1.390833 q_oh=1.150833
+C   1.5901941691  0.1000124602 -0.0655566185
+O   0.3384549237  0.3090517917 -0.7116051929
+C  -0.7245685831 -0.0252341235 -0.0140672488
+O  -0.6895243173 -0.5021792190  1.2061923390
+N  -1.9668095680  0.0259586578 -0.3235598676
+H   1.6425690346  0.6632799076  0.8681969566
+H   2.3403494964  0.4537916370 -0.7670703436
+H   1.7386882912 -0.9600870513  0.1497280621
+H  -2.2788225957  0.3607513753 -1.2279848247
+H  -1.8146707693 -0.4713852951  0.9663704115
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0330_s_+0.240_sig_2.612.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0330_s_+0.240_sig_2.612.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..085b9d71e306dc3164a9114586cc3fb6e66582ce
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0330_s_+0.240_sig_2.612.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=2.612500 q_nh=1.426250 q_oh=1.186250
+C   1.5882331203  0.0998703941 -0.0654365865
+O   0.3340578474  0.3071422081 -0.7074671820
+C  -0.7303954594 -0.0279334065 -0.0081086902
+O  -0.6829687332 -0.5035876170  1.2106374207
+N  -1.9705498293  0.0273372102 -0.3276352270
+H   1.6427511438  0.6632343760  0.8680571985
+H   2.3388776352  0.4537153070 -0.7670548546
+H   1.7387966189 -0.9599195035  0.1496962158
+H  -2.2782995564  0.3624561347 -1.2322140221
+H  -1.8498074799 -0.4856718706  0.9976692825
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0331_s_+0.240_sig_2.683.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0331_s_+0.240_sig_2.683.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a0438b89b97086fe239948759888cef1cca222fe
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0331_s_+0.240_sig_2.683.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=2.683333 q_nh=1.461667 q_oh=1.221667
+C   1.5837402584  0.1002342033 -0.0668977486
+O   0.3267623041  0.3053856070 -0.7054423425
+C  -0.7374421872 -0.0311088104 -0.0021446627
+O  -0.6760975702 -0.5053134038  1.2153181742
+N  -1.9750995387  0.0275867793 -0.3295172229
+H   1.6417738588  0.6629403433  0.8666742978
+H   2.3365548542  0.4535881026 -0.7665849715
+H   1.7378405596 -0.9587065752  0.1494333717
+H  -2.2663170332  0.3657633402 -1.2374448795
+H  -1.8836873163 -0.5001998227  1.0304660691
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0332_s_+0.240_sig_2.754.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0332_s_+0.240_sig_2.754.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2cbed2ba1dd4525f1c209357980460cb8076d67b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0332_s_+0.240_sig_2.754.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=2.754167 q_nh=1.497083 q_oh=1.257083
+C   1.5784189490  0.1000756805 -0.0671418005
+O   0.3188140478  0.3027228557 -0.7006260531
+C  -0.7453837657 -0.0346785261  0.0051565293
+O  -0.6656941603 -0.5065047466  1.2193789199
+N  -1.9801487772  0.0286164399 -0.3332104453
+H   1.6416136032  0.6624752174  0.8657339949
+H   2.3320816481  0.4532792066 -0.7661704652
+H   1.7375071120 -0.9576268125  0.1493843296
+H  -2.2573026099  0.3695266695 -1.2449704270
+H  -1.9126935595 -0.5135284613  1.0606285725
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0333_s_+0.240_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0333_s_+0.240_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ea3f622ea39312b50d58d99d0731588416538622
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0333_s_+0.240_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=2.825000 q_nh=1.532500 q_oh=1.292500
+C   1.5713685949  0.1000012936 -0.0678763273
+O   0.3114898559  0.3008304699 -0.6995716157
+C  -0.7480847305 -0.0390626152  0.0140726123
+O  -0.6576240543 -0.5100874533  1.2279613014
+N  -1.9786936977  0.0297222429 -0.3359891177
+H   1.6355567244  0.6641734782  0.8653875957
+H   2.3201086574  0.4547103633 -0.7706224990
+H   1.7321236543 -0.9587225331  0.1485768575
+H  -2.2355303291  0.3744818775 -1.2521689664
+H  -1.9427792673 -0.5269037378  1.0913979790
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0334_s_+0.240_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0334_s_+0.240_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..01e9efc976cb110c8d2e952bb25507fbbd1a54a6
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0334_s_+0.240_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=2.895833 q_nh=1.567917 q_oh=1.327917
+C   1.5681993907  0.0995114068 -0.0670705799
+O   0.3077484093  0.2990180508 -0.6960944128
+C  -0.7512161092 -0.0417595666  0.0201572398
+O  -0.6506134728 -0.5109590212  1.2305512247
+N  -1.9791993099  0.0311263120 -0.3394695367
+H   1.6330801348  0.6643836514  0.8654568580
+H   2.3128067771  0.4554525626 -0.7733171175
+H   1.7297528611 -0.9590193805  0.1486061035
+H  -2.2269026683  0.3766929544 -1.2562177384
+H  -1.9736564251 -0.5400918179  1.1206817565
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0335_s_+0.240_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0335_s_+0.240_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ec224dfa68e5c1e6b877d3bc96cb655427fd10fc
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0335_s_+0.240_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=2.966667 q_nh=1.603333 q_oh=1.363333
+C   1.5651417933  0.0989891563 -0.0661347758
+O   0.3037375733  0.2977186438 -0.6932452000
+C  -0.7557710341 -0.0438436958  0.0248733536
+O  -0.6430369108 -0.5113425183  1.2324947461
+N  -1.9813458790  0.0323728775 -0.3429672615
+H   1.6330245927  0.6642151414  0.8659966339
+H   2.3074756572  0.4555017407 -0.7741535415
+H   1.7294627893 -0.9592384242  0.1490317483
+H  -2.2222835732  0.3786489576 -1.2607303354
+H  -2.0032002777 -0.5530968256  1.1494888987
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0336_s_+0.240_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0336_s_+0.240_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..817834e66423608a0b157e2575fda5d861a5ab54
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0336_s_+0.240_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=3.037500 q_nh=1.638750 q_oh=1.398750
+C   1.5623931998  0.0985360787 -0.0653388275
+O   0.3000421730  0.2964884629 -0.6906011403
+C  -0.7598278120 -0.0459085319  0.0295706452
+O  -0.6361411053 -0.5117454108  1.2343500991
+N  -1.9830439161  0.0335998981 -0.3463360154
+H   1.6327210780  0.6641268279  0.8664524408
+H   2.3024353047  0.4556544909 -0.7751965873
+H   1.7289813087 -0.9594759582  0.1493706460
+H  -2.2174948386  0.3804982904 -1.2648724311
+H  -2.0327025212 -0.5659721696  1.1779831510
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0337_s_+0.240_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0337_s_+0.240_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d28c4d14badef0b4d04445cd698789e94d54e893
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0337_s_+0.240_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=3.108333 q_nh=1.674167 q_oh=1.434167
+C   1.5594683329  0.0978774902 -0.0640197880
+O   0.2962192670  0.2953918240 -0.6877750308
+C  -0.7652006560 -0.0475008699  0.0332208808
+O  -0.6285298521 -0.5114477838  1.2350461586
+N  -1.9858748280  0.0347259616 -0.3496706031
+H   1.6351567441  0.6638152035  0.8669514526
+H   2.2990208951  0.4548222674 -0.7737711153
+H   1.7309595678 -0.9593692670  0.1497201982
+H  -2.2180563918  0.3824092495 -1.2704165776
+H  -2.0608259317 -0.5787671128  1.2062351163
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0338_s_+0.240_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0338_s_+0.240_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cb7c5f35b97e8207b8340fdd70600e3dcd14583d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0338_s_+0.240_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=3.179167 q_nh=1.709583 q_oh=1.469583
+C   1.5574888103  0.0977722250 -0.0640366311
+O   0.2932762663  0.2942504442 -0.6858539593
+C  -0.7672605990 -0.0499343877  0.0387575889
+O  -0.6237584592 -0.5124889864  1.2376856325
+N  -1.9856521491  0.0359444288 -0.3526962930
+H   1.6319666621  0.6640274605  0.8672069205
+H   2.2931076583  0.4560698881 -0.7774471826
+H   1.7279303947 -0.9599156694  0.1499250810
+H  -2.2078539381  0.3839743568 -1.2724801848
+H  -2.0912193462 -0.5913627690  1.2341296021
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0339_s_+0.240_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0339_s_+0.240_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..26fe3c176676f5e32ea5d44e7c69980b9ccd8c9e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0339_s_+0.240_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=3.250000 q_nh=1.745000 q_oh=1.505000
+C   1.5552318640  0.0974377469 -0.0634821426
+O   0.2901369423  0.2932218762 -0.6836810913
+C  -0.7707517627 -0.0518951071  0.0432464414
+O  -0.6181316691 -0.5128072353  1.2391506435
+N  -1.9866649084  0.0370558141 -0.3556934760
+H   1.6316405710  0.6639943513  0.8675136002
+H   2.2887419368  0.4562852906 -0.7785571101
+H   1.7274657762 -0.9600969806  0.1501517537
+H  -2.2031316751  0.3856426250 -1.2760949198
+H  -2.1202013724 -0.6038972667  1.2618268982
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0340_s_+0.240_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0340_s_+0.240_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4d616c8271d88e7460a989175ec3f16b00e2652c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0340_s_+0.240_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=3.320833 q_nh=1.780417 q_oh=1.540417
+C   1.5530903952  0.0971252182 -0.0629698373
+O   0.2871530100  0.2922444839 -0.6816122662
+C  -0.7740837699 -0.0538169734  0.0476620366
+O  -0.6128631078 -0.5130891199  1.2404873166
+N  -1.9875085527  0.0381264321 -0.3585712520
+H   1.6313718842  0.6639693244  0.8677758636
+H   2.2845533863  0.4564970116 -0.7796407566
+H   1.7270619958 -0.9602504805  0.1503452775
+H  -2.1985400399  0.3872689908 -1.2796123229
+H  -2.1490405071 -0.6163371872  1.2892965539
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0341_s_+0.240_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0341_s_+0.240_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..23c91c18cc8e51ff6d8f89054df79a661e965661
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0341_s_+0.240_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=3.391667 q_nh=1.815833 q_oh=1.575833
+C   1.5533615489  0.0986031623 -0.0666972997
+O   0.2831188872  0.2898255974 -0.6774019318
+C  -0.7749896963 -0.0584878779  0.0583784155
+O  -0.6103254923 -0.5168704593  1.2484902134
+N  -1.9837065614  0.0392787439 -0.3608496809
+H   1.6216481893  0.6641120664  0.8664128381
+H   2.2811599670  0.4604103082 -0.7894067626
+H   1.7182203248 -0.9602830169  0.1500955482
+H  -2.1791450766  0.3905715289 -1.2837245934
+H  -2.1807446824 -0.6284313949  1.3162280869
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0342_s_+0.240_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0342_s_+0.240_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a0334b318d85e7650078da75efe274930b13feb4
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0342_s_+0.240_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=3.462500 q_nh=1.851250 q_oh=1.611250
+C   1.5515163054  0.0984680330 -0.0665909413
+O   0.2801925764  0.2889569913 -0.6755444973
+C  -0.7781422379 -0.0604714775  0.0629675589
+O  -0.6058452808 -0.5172309375  1.2498917750
+N  -1.9842597957  0.0401879764 -0.3633560180
+H   1.6211376384  0.6640344043  0.8665828474
+H   2.2774343114  0.4608455777 -0.7909758110
+H   1.7175689350 -0.9603830478  0.1502865109
+H  -2.1735785837  0.3921592486 -1.2869657905
+H  -2.2096382735 -0.6407131768  1.3433087743
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0343_s_+0.240_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0343_s_+0.240_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dd840fc375c9c0daf7aa56f5c7c2bd0a554a42fb
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0343_s_+0.240_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=3.533333 q_nh=1.886667 q_oh=1.646667
+C   1.5497641252  0.0983377601 -0.0664874833
+O   0.2774187144  0.2881395005 -0.6737866199
+C  -0.7811500633 -0.0624116382  0.0674774313
+O  -0.6016906514 -0.5175448326  1.2511556730
+N  -1.9847128552  0.0410605683 -0.3657601407
+H   1.6207363055  0.6639760650  0.8667276105
+H   2.2738346780  0.4612652883 -0.7924987958
+H   1.7170275986 -0.9604711104  0.1504439786
+H  -2.1681986821  0.3936831999 -1.2900711725
+H  -2.2384607960 -0.6529177390  1.3701883613
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0344_s_+0.240_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0344_s_+0.240_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..87d5cebb643cf67455ea78eb3b9036013b0d1668
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0344_s_+0.240_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=3.604167 q_nh=1.922083 q_oh=1.682083
+C   1.5484512687  0.0989501215 -0.0681738048
+O   0.2741039319  0.2865124440 -0.6704283933
+C  -0.7824530772 -0.0653111252  0.0743127163
+O  -0.5992328689 -0.5192511444  1.2550435696
+N  -1.9836571848  0.0417890250 -0.3674943755
+H   1.6179433154  0.6639265790  0.8650766854
+H   2.2717290278  0.4623857701 -0.7957206060
+H   1.7144253125 -0.9595010521  0.1497100446
+H  -2.1592080934  0.3960997033 -1.2944077668
+H  -2.2689614687 -0.6650854978  1.3969699052
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0345_s_+0.240_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0345_s_+0.240_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d131c326bc15f1e288048cb892060b5b8473311a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0345_s_+0.240_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=3.675000 q_nh=1.957500 q_oh=1.717500
+C   1.5469455328  0.0989214402 -0.0682970602
+O   0.2715763113  0.2857532273 -0.6687724511
+C  -0.7849928486 -0.0672181344  0.0788031421
+O  -0.5958863318 -0.5196322598  1.2563639338
+N  -1.9838634644  0.0425486189 -0.3696113746
+H   1.6174503600  0.6638768252  0.8650401473
+H   2.2685027796  0.4628989792 -0.7974441790
+H   1.7138075804 -0.9594873579  0.1497544295
+H  -2.1535643206  0.3975098595 -1.2971486305
+H  -2.2979630840 -0.6771550038  1.4234793572
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0346_s_+0.240_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0346_s_+0.240_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9d1f4329a4b70b99bf21e43daae228df8304ddc3
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0346_s_+0.240_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=3.745833 q_nh=1.992917 q_oh=1.752917
+C   1.5455196437  0.0988980692 -0.0684270413
+O   0.2691756317  0.2850393028 -0.6672076068
+C  -0.7874282296 -0.0690748080  0.0831919668
+O  -0.5927946860 -0.5199912770  1.2576193402
+N  -1.9840063435  0.0432713920 -0.3716349114
+H   1.6170390206  0.6638450409  0.8649861039
+H   2.2653775272  0.4634044304 -0.7991414220
+H   1.7132735799 -0.9594692658  0.1497710969
+H  -2.1480566588  0.3988560458 -1.2997436434
+H  -2.3269112213 -0.6891584303  1.4498149608
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0347_s_+0.240_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0347_s_+0.240_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..efc920ca68dab10378870179d5ae72054905b41b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0347_s_+0.240_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=3.816667 q_nh=2.028333 q_oh=1.788333
+C   1.5441618607  0.0988814815 -0.0685691394
+O   0.2669007705  0.2843698816 -0.6657350764
+C  -0.7897517649 -0.0708909369  0.0875036452
+O  -0.5899445553 -0.5203309120  1.2588163570
+N  -1.9840927677  0.0439556451 -0.3735629481
+H   1.6166904928  0.6638311477  0.8649091596
+H   2.2623413886  0.4639038286 -0.8008180903
+H   1.7128060955 -0.9594443708  0.1497573806
+H  -2.1426526615  0.4001443502 -1.3022004263
+H  -2.3558135627 -0.7011012444  1.4759910486
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0348_s_+0.240_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0348_s_+0.240_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..355166c29dd991fa43547503ce51c3367df1afbe
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0348_s_+0.240_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=3.887500 q_nh=2.063750 q_oh=1.823750
+C   1.5428617535  0.0988687259 -0.0687173654
+O   0.2647487036  0.2837428652 -0.6643505419
+C  -0.7919662851 -0.0726622123  0.0917271383
+O  -0.5873101480 -0.5206523930  1.2599625523
+N  -1.9841328404  0.0446017641 -0.3753997129
+H   1.6163988754  0.6638339925  0.8648113162
+H   2.2593791718  0.4643952281 -0.8024708868
+H   1.7123988416 -0.9594136303  0.1497148004
+H  -2.1373503198  0.4013763731 -1.3045223088
+H  -2.3846638930 -0.7129870937  1.5020182083
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0349_s_+0.240_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0349_s_+0.240_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2c60f6cf7979f2aad2825db36c0c6edafbbafd2b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0349_s_+0.240_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=3.958333 q_nh=2.099167 q_oh=1.859167
+C   1.5416109944  0.0988593299 -0.0688717303
+O   0.2627133919  0.2831561358 -0.6630509272
+C  -0.7940753302 -0.0743871927  0.0958578020
+O  -0.5848728512 -0.5209588751  1.2610679152
+N  -1.9841342472  0.0452094784 -0.3771469082
+H   1.6161542666  0.6638531365  0.8646910373
+H   2.2564826887  0.4648776144 -0.8040982340
+H   1.7120426409 -0.9593763180  0.1496427029
+H  -2.1321331645  0.4025549608 -1.3067126428
+H  -2.4134618869 -0.7248200219  1.5279076909
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0350_s_+0.240_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0350_s_+0.240_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5349458f2bd0a96ca73fc04a0ed9e115d7877e36
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0350_s_+0.240_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=4.029167 q_nh=2.134583 q_oh=1.894583
+C   1.5403998333  0.0988520176 -0.0690305101
+O   0.2607909519  0.2826093177 -0.6618360170
+C  -0.7960805447 -0.0760635017  0.0998897617
+O  -0.5826122986 -0.5212533561  1.2621439858
+N  -1.9840960786  0.0457800892 -0.3788100316
+H   1.6159495597  0.6638874822  0.8645496283
+H   2.2536416167  0.4653491979 -0.8056967213
+H   1.7117303390 -0.9593332195  0.1495422584
+H  -2.1270006011  0.4036811778 -1.3087731870
+H  -2.4422053749 -0.7366020049  1.5536650952
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0351_s_+0.240_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0351_s_+0.240_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..be0a4b5a6f70f0483610049514941b6e6faea6be
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0351_s_+0.240_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.240000 sigma=4.100000 q_nh=2.170000 q_oh=1.930000
+C   1.5392242990  0.0988468474 -0.0691943099
+O   0.2589737620  0.2820983961 -0.6606971624
+C  -0.7979830706 -0.0776918107  0.1038243841
+O  -0.5805161502 -0.5215346285  1.2631887320
+N  -1.9840268123  0.0463119242 -0.3803883781
+H   1.6157762614  0.6639352087  0.8643845321
+H   2.2508558407  0.4658095357 -0.8072654148
+H   1.7114537661 -0.9592819374  0.1494131900
+H  -2.1219414633  0.4047596669 -1.3107124623
+H  -2.4708949376 -0.7483377176  1.5793032668
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0352_s_+0.360_sig_2.400.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0352_s_+0.360_sig_2.400.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7efd6c36640825a7c51bd519bb08ee54f4bad233
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0352_s_+0.360_sig_2.400.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=2.400000 q_nh=1.380000 q_oh=1.020000
+C   1.5929469232  0.1024969243 -0.0714788305
+O   0.3426185737  0.3137847059 -0.7247278623
+C  -0.7205266846 -0.0193102120 -0.0299410780
+O  -0.7038276270 -0.5010697913  1.2008699722
+N  -1.9607578675  0.0210259228 -0.3107902480
+H   1.6389426192  0.6635039714  0.8650702513
+H   2.3533785286  0.4540329621 -0.7654361142
+H   1.7358968727 -0.9584521772  0.1481453196
+H  -2.2622595238  0.3596366368 -1.2205558769
+H  -1.6928210105 -0.4596048511  0.9547546614
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0353_s_+0.360_sig_2.471.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0353_s_+0.360_sig_2.471.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0fcc20f6bf87139b1111c0f8275543a26db3ab62
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0353_s_+0.360_sig_2.471.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=2.470833 q_nh=1.415417 q_oh=1.055417
+C   1.5908094643  0.1000355944 -0.0655762300
+O   0.3423578407  0.3116179496 -0.7173992489
+C  -0.7252219034 -0.0200985333 -0.0272951602
+O  -0.6940958709 -0.5011726341  1.2030684675
+N  -1.9653959630  0.0232354375 -0.3165316032
+H   1.6424133611  0.6633570475  0.8683051285
+H   2.3412626386  0.4536365086 -0.7666103678
+H   1.7385896642 -0.9602493002  0.1497373065
+H  -2.2716415630  0.3598035733 -1.2244368387
+H  -1.7267809286 -0.4744220027  0.9868502544
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0354_s_+0.360_sig_2.542.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0354_s_+0.360_sig_2.542.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9b25635ef75befb342d0ccf4ab968875ec674b40
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0354_s_+0.360_sig_2.542.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=2.541667 q_nh=1.450833 q_oh=1.090833
+C   1.5843884286  0.1025132502 -0.0726003856
+O   0.3294856442  0.3079626523 -0.7142972518
+C  -0.7333834491 -0.0271493410 -0.0135915264
+O  -0.6893742116 -0.5068445033  1.2163113538
+N  -1.9698700590  0.0232121882 -0.3179392429
+H   1.6354710801  0.6642978223  0.8621421232
+H   2.3458415560  0.4538970670 -0.7656595115
+H   1.7328092669 -0.9569277186  0.1462855303
+H  -2.2467588519  0.3661795173 -1.2328013500
+H  -1.7628402374 -0.4901264822  1.0231571143
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0355_s_+0.360_sig_2.612.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0355_s_+0.360_sig_2.612.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ebb5bbb8d737c3582da50c9d48e77ddb5fedffaa
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0355_s_+0.360_sig_2.612.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=2.612500 q_nh=1.486250 q_oh=1.126250
+C   1.5807124360  0.1016381940 -0.0708386775
+O   0.3242656042  0.3067751045 -0.7114053642
+C  -0.7399945939 -0.0288137897 -0.0100319343
+O  -0.6800644749 -0.5075545312  1.2195330346
+N  -1.9747779050  0.0242481032 -0.3215056077
+H   1.6369062024  0.6638543916  0.8640419493
+H   2.3394662779  0.4537533515 -0.7661352600
+H   1.7337314000 -0.9578019184  0.1476841804
+H  -2.2435689834  0.3679336022 -1.2373280211
+H  -1.7943255073 -0.5046955429  1.0556634516
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0356_s_+0.360_sig_2.683.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0356_s_+0.360_sig_2.683.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a209f13da4b16e40e78622d3fa2fd705725e9105
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0356_s_+0.360_sig_2.683.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=2.683333 q_nh=1.521667 q_oh=1.161667
+C   1.5759309423  0.1010535399 -0.0699613907
+O   0.3180783525  0.3046491441 -0.7072993520
+C  -0.7458450958 -0.0318196614 -0.0035332139
+O  -0.6701440446 -0.5089585380  1.2241406020
+N  -1.9786232603  0.0255997137 -0.3255673176
+H   1.6362325128  0.6639171271  0.8643607733
+H   2.3325041533  0.4537516582 -0.7669490302
+H   1.7329206907 -0.9580009514  0.1479175197
+H  -2.2360631115  0.3708855403 -1.2434914088
+H  -1.8236452293 -0.5185939997  1.0869851457
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0357_s_+0.360_sig_2.754.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0357_s_+0.360_sig_2.754.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d11d8084295a08711e36b542ee1a45f811b7763b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0357_s_+0.360_sig_2.754.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=2.754167 q_nh=1.557083 q_oh=1.197083
+C   1.5701291231  0.1007462334 -0.0699403267
+O   0.3124703482  0.3022096398 -0.7036106381
+C  -0.7480597493 -0.0359415688  0.0056402521
+O  -0.6613892962 -0.5118988346  1.2316877901
+N  -1.9769539385  0.0275393877 -0.3300493344
+H   1.6309840309  0.6648370324  0.8637146357
+H   2.3219337253  0.4547084752 -0.7704178214
+H   1.7280805824 -0.9583825625  0.1471645633
+H  -2.2221322885  0.3746129540 -1.2498059865
+H  -1.8528589925 -0.5321156704  1.1176713473
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0358_s_+0.360_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0358_s_+0.360_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e6d8fd5817592cb48a87288edf0342bf23d9f651
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0358_s_+0.360_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=2.825000 q_nh=1.592500 q_oh=1.232500
+C   1.5668833705  0.0999801980 -0.0684204120
+O   0.3091565193  0.3012905282 -0.7015880559
+C  -0.7529059238 -0.0375158261  0.0090286617
+O  -0.6539944294 -0.5118646120  1.2325085957
+N  -1.9796474892  0.0284095321 -0.3326998022
+H   1.6311083999  0.6645915526  0.8646871140
+H   2.3152345745  0.4547030303 -0.7712882472
+H   1.7279046284 -0.9588138113  0.1479139417
+H  -2.2161395380  0.3761956223 -1.2532003265
+H  -1.8832045868 -0.5462779667  1.1493559645
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0359_s_+0.360_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0359_s_+0.360_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..00478d42eec3c1501f9069ff7ff0bab9c79f4d63
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0359_s_+0.360_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=2.895833 q_nh=1.627917 q_oh=1.267917
+C   1.5641562681  0.0992994558 -0.0670488541
+O   0.3053974737  0.2999629449 -0.6985005406
+C  -0.7583015578 -0.0393787933  0.0131318540
+O  -0.6461781469 -0.5117396936  1.2332463717
+N  -1.9828685744  0.0294673855 -0.3358695112
+H   1.6315626798  0.6643017943  0.8654445240
+H   2.3100638682  0.4546585853 -0.7718903466
+H   1.7280711738 -0.9590639197  0.1485519238
+H  -2.2118841724  0.3779657076 -1.2573816727
+H  -1.9120559504 -0.5599536305  1.1799408703
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0360_s_+0.360_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0360_s_+0.360_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b69bdbbb16dbb330f48f774606213d3278057689
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0360_s_+0.360_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=2.966667 q_nh=1.663333 q_oh=1.303333
+C   1.5614653461  0.0987495072 -0.0660020742
+O   0.3015653721  0.2985867810 -0.6954592217
+C  -0.7629075438 -0.0413726569  0.0175902312
+O  -0.6387233422 -0.5119341155  1.2346645640
+N  -1.9855102424  0.0306344095 -0.3392132473
+H   1.6314970136  0.6641434098  0.8660413111
+H   2.3050779318  0.4547490598 -0.7727739053
+H   1.7278007631 -0.9593307916  0.1490326909
+H  -2.2071875870  0.3798344040 -1.2616141443
+H  -1.9403736387 -0.5733538682  1.2099280068
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0361_s_+0.360_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0361_s_+0.360_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b88ecbfbd861a2a6f3cb36a9422f27bd1583e482
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0361_s_+0.360_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=3.037500 q_nh=1.698750 q_oh=1.338750
+C   1.5588614849  0.0982568000 -0.0650850485
+O   0.2978917019  0.2973268108 -0.6926989609
+C  -0.7673455026 -0.0432917297  0.0218773941
+O  -0.6316889784 -0.5121426536  1.2360777881
+N  -1.9878967800  0.0317742148 -0.3424675525
+H   1.6315555692  0.6640247178  0.8665975942
+H   2.3004473813  0.4548079902 -0.7735388437
+H   1.7276620843 -0.9595865010  0.1494631069
+H  -2.2026978626  0.3816510459 -1.2657215787
+H  -1.9683612708 -0.5866160169  1.2396081245
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0362_s_+0.360_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0362_s_+0.360_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..12be83c6697a9818005df6faed6c5e40c587c3e4
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0362_s_+0.360_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=3.108333 q_nh=1.734167 q_oh=1.374167
+C   1.5564388017  0.0978108655 -0.0642640629
+O   0.2944753256  0.2961565349 -0.6901556259
+C  -0.7714570717 -0.0451822984  0.0261262326
+O  -0.6251889973 -0.5123295227  1.2373552630
+N  -1.9899036214  0.0328886084 -0.3456026219
+H   1.6315599424  0.6639394668  0.8670868442
+H   2.2960517995  0.4548945606 -0.7743417766
+H   1.7274899255 -0.9598244550  0.1498347799
+H  -2.1982815214  0.3833821285 -1.2695911422
+H  -1.9962050942 -0.5997685681  1.2690302207
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0363_s_+0.360_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0363_s_+0.360_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f32c8a913b466c4403125133f234ed095355df17
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0363_s_+0.360_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=3.179167 q_nh=1.769583 q_oh=1.409583
+C   1.5541990145  0.0974079065 -0.0635301818
+O   0.2912849818  0.2950575028 -0.6877826966
+C  -0.7752524425 -0.0470496924  0.0303499456
+O  -0.6191846298 -0.5125002049  1.2385141257
+N  -1.9915979739  0.0339767410 -0.3486263903
+H   1.6314903033  0.6638768609  0.8675155811
+H   2.2918518435  0.4550206080 -0.7752154767
+H   1.7272624733 -0.9600445643  0.1501598383
+H  -2.1938815709  0.3850286852 -1.2732199493
+H  -2.0239264500 -0.6128150653  1.2982009846
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0364_s_+0.360_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0364_s_+0.360_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..99567283d4b88b67f97323d2526665b978ed4c79
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0364_s_+0.360_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=3.250000 q_nh=1.805000 q_oh=1.445000
+C   1.5521185195  0.0970408884 -0.0628684506
+O   0.2882872154  0.2940214528 -0.6855530767
+C  -0.7788103409 -0.0488920128  0.0345383502
+O  -0.6136138882 -0.5126518787  1.2395634850
+N  -1.9930444183  0.0350357085 -0.3515437464
+H   1.6313960353  0.6638292045  0.8678949318
+H   2.2878320382  0.4551740206 -0.7761342413
+H   1.7270225197 -0.9602453953  0.1504483639
+H  -2.1895349603  0.3866020671 -1.2766509060
+H  -2.0515161997 -0.6257606564  1.3271325819
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0365_s_+0.360_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0365_s_+0.360_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9d4e8f369dcde56f4fe7d029a3a7411cfec2a08e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0365_s_+0.360_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=3.320833 q_nh=1.840417 q_oh=1.480417
+C   1.5501722938  0.0967035503 -0.0622660822
+O   0.2854523154  0.2930380778 -0.6834380547
+C  -0.7821823802 -0.0507130111  0.0386977272
+O  -0.6084246419 -0.5127803533  1.2405057605
+N  -1.9942828569  0.0360654527 -0.3543621148
+H   1.6313135705  0.6637927152  0.8682299390
+H   2.2839756431  0.4553435026 -0.7770744783
+H   1.7268020982 -0.9604246277  0.1507041796
+H  -2.1852783811  0.3881153777 -1.2799285558
+H  -2.0789686096 -0.6386097878  1.3558352863
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0366_s_+0.360_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0366_s_+0.360_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8a75bb68fbc304582943bb040cab376d00eff56c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0366_s_+0.360_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=3.391667 q_nh=1.875833 q_oh=1.515833
+C   1.5497827194  0.0986135899 -0.0671730422
+O   0.2809028276  0.2897590798 -0.6776504334
+C  -0.7807683076 -0.0566499510  0.0525852760
+O  -0.6047984378 -0.5180642073  1.2517632051
+N  -1.9870923632  0.0376813195 -0.3570499301
+H   1.6171685630  0.6639784760  0.8654762083
+H   2.2789505034  0.4599843394 -0.7888560081
+H   1.7138046662 -0.9598689308  0.1497477319
+H  -2.1612859568  0.3925770382 -1.2859069200
+H  -2.1090380696 -0.6508821191  1.3835707429
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0367_s_+0.360_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0367_s_+0.360_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1653f211f4f05f25cb1a5902ea4afd674747abe5
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0367_s_+0.360_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=3.462500 q_nh=1.911250 q_oh=1.551250
+C   1.5480727123  0.0985326796 -0.0671792032
+O   0.2780448060  0.2888229735 -0.6756319188
+C  -0.7836128990 -0.0586410494  0.0572120668
+O  -0.6004684043 -0.5184296346  1.2530911525
+N  -1.9876737736  0.0385578820 -0.3594713503
+H   1.6164742213  0.6638459237  0.8655573593
+H   2.2754392492  0.4604786183 -0.7905534699
+H   1.7129779270 -0.9598846868  0.1499495446
+H  -2.1555155747  0.3941131494 -1.2889450843
+H  -2.1367294010 -0.6635700159  1.4118771164
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0368_s_+0.360_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0368_s_+0.360_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..55df0a7a2515fddf6a620deb8ce7276edd8f76ff
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0368_s_+0.360_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=3.533333 q_nh=1.946667 q_oh=1.586667
+C   1.5464848833  0.0984724387 -0.0672240335
+O   0.2753266101  0.2879323976 -0.6737024875
+C  -0.7863163413 -0.0606044524  0.0617956888
+O  -0.5965027712 -0.5187732305  1.2543313944
+N  -1.9881431134  0.0394000217 -0.3617956700
+H   1.6158633511  0.6637309738  0.8656036413
+H   2.2720678276  0.4609849339 -0.7922702430
+H   1.7122370102 -0.9598840547  0.1501161227
+H  -2.1498474358  0.3955802963 -1.2918181642
+H  -2.1643895682 -0.6761801102  1.4399793874
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0369_s_+0.360_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0369_s_+0.360_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..883c4aa168209db36f243752aba61e43bc4daf64
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0369_s_+0.360_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=3.604167 q_nh=1.982083 q_oh=1.622083
+C   1.5450114086  0.0984308621 -0.0673039615
+O   0.2727394604  0.2870862388 -0.6718606283
+C  -0.7888905892 -0.0625402231  0.0663355673
+O  -0.5928806803 -0.5190993251  1.2555000183
+N  -1.9885094577  0.0402082882 -0.3640263585
+H   1.6153352561  0.6636346098  0.8656179912
+H   2.2688285358  0.4615013814 -0.7940022040
+H   1.7115815382 -0.9598699349  0.1502479041
+H  -2.1442843187  0.3969811593 -1.2945338902
+H  -2.1920293866 -0.6887164660  1.4678859428
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0370_s_+0.360_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0370_s_+0.360_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8fad415db5e1d5b36ce6a5a753c9b4d25096bf11
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0370_s_+0.360_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=3.675000 q_nh=2.017500 q_oh=1.657500
+C   1.5436425126  0.0984056011 -0.0674146164
+O   0.2702817160  0.2862852430 -0.6701086856
+C  -0.7913448779 -0.0644502989  0.0708363190
+O  -0.5895806097 -0.5194095953  1.2566068580
+N  -1.9887789182  0.0409828133 -0.3661655658
+H   1.6148892669  0.6635571170  0.8656031004
+H   2.2657105324  0.4620251876 -0.7957437280
+H   1.7110107691 -0.9598444459  0.1503455145
+H  -2.1388338443  0.3983189362 -1.2971019554
+H  -2.2196555193 -0.7011832010  1.4956055932
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0371_s_+0.360_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0371_s_+0.360_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ebe3c59c3ea7b66b8f38140cf41bf0fbba870c91
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0371_s_+0.360_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=3.745833 q_nh=2.052917 q_oh=1.692917
+C   1.5423636659  0.0983947888 -0.0675534426
+O   0.2679472734  0.2855268639 -0.6684427130
+C  -0.7936906212 -0.0663334050  0.0752934927
+O  -0.5865769379 -0.5197086415  1.2576684620
+N  -1.9889590182  0.0417230568 -0.3682138297
+H   1.6145204208  0.6634988792  0.8655588904
+H   2.2627029059  0.4625544236 -0.7974909650
+H   1.7105202573 -0.9598081613  0.1504080756
+H  -2.1334875104  0.3995988990 -1.2995340524
+H  -2.2472692937 -0.7135845380  1.5231489254
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0372_s_+0.360_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0372_s_+0.360_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..52f8a66febb418f6d9d7877d06aeab8c2f84f83d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0372_s_+0.360_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=3.816667 q_nh=2.088333 q_oh=1.728333
+C   1.5411693095  0.0983954379 -0.0677141241
+O   0.2657297353  0.2848097001 -0.6668594000
+C  -0.7959323886 -0.0681848143  0.0796959520
+O  -0.5838455397 -0.5199965627  1.2586917713
+N  -1.9890519895  0.0424292031 -0.3701730403
+H   1.6142305899  0.6634598923  0.8654866099
+H   2.2598039239  0.4630829812 -0.7992290979
+H   1.7101119498 -0.9597618036  0.1504351861
+H  -2.1282753885  0.4008226515 -1.3018395716
+H  -2.2748700511 -0.7259239893  1.5505240998
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0373_s_+0.360_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0373_s_+0.360_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..93af718c2ac3c62e3abab7f8aa06d2648d085edc
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0373_s_+0.360_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=3.887500 q_nh=2.123750 q_oh=1.763750
+C   1.5400491274  0.0984067064 -0.0678958934
+O   0.2636264224  0.2841313317 -0.6653544779
+C  -0.7980718328 -0.0700029537  0.0840395753
+O  -0.5813621594 -0.5202774251  1.2596906267
+N  -1.9890640190  0.0431003330 -0.3720428822
+H   1.6140092408  0.6634387597  0.8653855456
+H   2.2570074068  0.4636095944 -0.8009555461
+H   1.7097759597 -0.9597047103  0.1504271481
+H  -2.1231942883  0.4019952478 -1.3040297713
+H  -2.3024562352 -0.7382055560  1.5777418405
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0374_s_+0.360_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0374_s_+0.360_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..903cb2cff08f8ba8d8bc95f90a83904471fe6516
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0374_s_+0.360_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=3.958333 q_nh=2.159167 q_oh=1.799167
+C   1.5389904666  0.0984271016 -0.0680969288
+O   0.2616302125  0.2834896892 -0.6639248960
+C  -0.8001082585 -0.0717844531  0.0883160931
+O  -0.5791041018 -0.5205531130  1.2606740040
+N  -1.9890032232  0.0437347605 -0.3738221753
+H   1.6138467508  0.6634356868  0.8652554577
+H   2.2543056229  0.4641320917 -0.8026652893
+H   1.7095032860 -0.9596377275  0.1503831455
+H  -2.1182328632  0.4031208260 -1.3061123294
+H  -2.3300247836 -0.7504336363  1.6048140999
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0375_s_+0.360_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0375_s_+0.360_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1ca0d9bf2a824cb4ec5f85a8247682f34f5c5172
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0375_s_+0.360_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=4.029167 q_nh=2.194583 q_oh=1.834583
+C   1.5379827465  0.0984556906 -0.0683163883
+O   0.2597362485  0.2828831264 -0.6625685830
+C  -0.8020381500 -0.0735262230  0.0925182200
+O  -0.5770479335 -0.5208267847  1.2616531482
+N  -1.9888755340  0.0443319196 -0.3755121569
+H   1.6137307091  0.6634490277  0.8650959693
+H   2.2516890693  0.4646491876 -0.8043559407
+H   1.7092820451 -0.9595604417  0.1503039227
+H  -2.1133808379  0.4042019686 -1.3080907685
+H  -2.3575715853 -0.7626113995  1.6317500713
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0376_s_+0.360_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0376_s_+0.360_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4c5d1be5e4ce1629b57f80534fc934fc44af87e4
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0376_s_+0.360_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.360000 sigma=4.100000 q_nh=2.230000 q_oh=1.870000
+C   1.5370173786  0.0984912148 -0.0685524251
+O   0.2579416097  0.2823118042 -0.6612870107
+C  -0.8038617737 -0.0752258783  0.0966402074
+O  -0.5751719413 -0.5210995982  1.2626344049
+N  -1.9886929781  0.0448905411 -0.3771140729
+H   1.6136508965  0.6634783368  0.8649093516
+H   2.2491496564  0.4651601276 -0.8060260534
+H   1.7091024396 -0.9594750569  0.1501910162
+H  -2.1086258637  0.4052409078 -1.3099673687
+H  -2.3850912742 -0.7747424522  1.6585602958
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0377_s_+0.480_sig_2.400.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0377_s_+0.480_sig_2.400.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2ef45d4999c92a087f008c10540b65881b1ffde3
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0377_s_+0.480_sig_2.400.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=2.400000 q_nh=1.440000 q_oh=0.960000
+C   1.5918431460  0.1001511655 -0.0657705772
+O   0.3467364666  0.3142928450 -0.7234186622
+C  -0.7240686182 -0.0153028744 -0.0393560458
+O  -0.6989451198 -0.4994490930  1.1980782544
+N  -1.9621242565  0.0209806440 -0.3103610041
+H   1.6421923664  0.6633722851  0.8683691554
+H   2.3424296640  0.4535749191 -0.7663457963
+H   1.7384380892 -0.9603517460  0.1497615615
+H  -2.2668311209  0.3583628754 -1.2200208931
+H  -1.6384111590 -0.4753714928  1.0020582801
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0378_s_+0.480_sig_2.471.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0378_s_+0.480_sig_2.471.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1928b94faac80476f9e4b35872e8000e6667e5cd
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0378_s_+0.480_sig_2.471.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=2.470833 q_nh=1.475417 q_oh=0.995417
+C   1.5859985055  0.1031099655 -0.0739264207
+O   0.3337086584  0.3106303972 -0.7199884162
+C  -0.7323407360 -0.0228026708 -0.0242714226
+O  -0.6958670362 -0.5059442729  1.2134543782
+N  -1.9669003494  0.0210561965 -0.3119901327
+H   1.6346946664  0.6642574602  0.8612179165
+H   2.3504600532  0.4535230758 -0.7643329861
+H   1.7321280656 -0.9564335158  0.1456045196
+H  -2.2436048252  0.3644402383 -1.2281564281
+H  -1.6760267068 -0.4920669284  1.0403972211
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0379_s_+0.480_sig_2.542.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0379_s_+0.480_sig_2.542.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1946aec7af8e8f5b6d1e14b8a8ba0ad98a5229bd
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0379_s_+0.480_sig_2.542.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=2.541667 q_nh=1.510833 q_oh=1.030833
+C   1.5811075124  0.1025096623 -0.0730245513
+O   0.3269392609  0.3083190893 -0.7155214371
+C  -0.7392914221 -0.0259512705 -0.0176273937
+O  -0.6859691920 -0.5079489107  1.2195512845
+N  -1.9716888850  0.0222676365 -0.3158927073
+H   1.6339601815  0.6642596951  0.8616708744
+H   2.3435094961  0.4535235468 -0.7651077230
+H   1.7312432285 -0.9566895743  0.1459932049
+H  -2.2357493206  0.3673989287 -1.2342042425
+H  -1.7064950435 -0.5069662750  1.0741436436
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0380_s_+0.480_sig_2.612.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0380_s_+0.480_sig_2.612.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..60f639303cbb0598d9a9595042b6194fd1a4546a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0380_s_+0.480_sig_2.612.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=2.612500 q_nh=1.546250 q_oh=1.066250
+C   1.5775606112  0.1014778117 -0.0708494147
+O   0.3218370253  0.3070546313 -0.7123165586
+C  -0.7462389341 -0.0274472593 -0.0144558575
+O  -0.6761706492 -0.5084285830  1.2223149310
+N  -1.9775270545  0.0232932133 -0.3195210232
+H   1.6360835911  0.6638000330  0.8638920159
+H   2.3370952974  0.4532965155 -0.7654203716
+H   1.7328267736 -0.9577137205  0.1475952156
+H  -2.2333531160  0.3690770345 -1.2387508018
+H  -1.7361086717 -0.5216770284  1.1072283125
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0381_s_+0.480_sig_2.683.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0381_s_+0.480_sig_2.683.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..713bf118e45eebe39fc0b5c2884819c385670958
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0381_s_+0.480_sig_2.683.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=2.683333 q_nh=1.581667 q_oh=1.101667
+C   1.5713457960  0.1011324752 -0.0707743750
+O   0.3148477598  0.3039913136 -0.7070293526
+C  -0.7507324321 -0.0319954784 -0.0044126099
+O  -0.6653349064 -0.5112209975  1.2299734219
+N  -1.9783086173  0.0252372292 -0.3244240904
+H   1.6317626837  0.6643830908  0.8628893643
+H   2.3276795697  0.4537878463 -0.7676421218
+H   1.7287619106 -0.9575572386  0.1468059300
+H  -2.2202058922  0.3732509486 -1.2464539442
+H  -1.7629525595 -0.5354401309  1.1387683478
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0382_s_+0.480_sig_2.754.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0382_s_+0.480_sig_2.754.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..788989d419130e06fdf7a548f220ddd39ef8758c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0382_s_+0.480_sig_2.754.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=2.754167 q_nh=1.617083 q_oh=1.137083
+C   1.5666576293  0.1004993197 -0.0697596430
+O   0.3101862761  0.3025997829 -0.7045653123
+C  -0.7543175573 -0.0343706266  0.0008893262
+O  -0.6566409988 -0.5126284025  1.2343330165
+N  -1.9798759496  0.0266266680 -0.3281725985
+H   1.6302023748  0.6644895495  0.8636641486
+H   2.3192610739  0.4540380610 -0.7692694995
+H   1.7270794547 -0.9581733527  0.1472772098
+H  -2.2117650866  0.3756166544 -1.2510836300
+H  -1.7913527431 -0.5496322427  1.1709415335
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0383_s_+0.480_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0383_s_+0.480_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..48efa7a755c9cb6dbae100d632b723f11e582477
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0383_s_+0.480_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=2.825000 q_nh=1.652500 q_oh=1.172500
+C   1.5637278073  0.0999079882 -0.0686850361
+O   0.3074851353  0.3010231407 -0.7016051675
+C  -0.7575800229 -0.0369045829  0.0065185529
+O  -0.6496249502 -0.5134826717  1.2367699179
+N  -1.9796358467  0.0278424479 -0.3309684437
+H   1.6267207870  0.6647270517  0.8638537316
+H   2.3109234400  0.4548964803 -0.7723601654
+H   1.7237184792 -0.9586491195  0.1473758789
+H  -2.2017681047  0.3778354904 -1.2549492846
+H  -1.8205645160 -0.5640826729  1.2036576388
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0384_s_+0.480_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0384_s_+0.480_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a006a2026fad35d403cd51ebb21265f5c36fec24
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0384_s_+0.480_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=2.895833 q_nh=1.687917 q_oh=1.207917
+C   1.5606464016  0.0990284401 -0.0668095015
+O   0.3031002869  0.3003683076 -0.6996358709
+C  -0.7647472774 -0.0376463011  0.0078709522
+O  -0.6413246389 -0.5125520840  1.2360682467
+N  -1.9861184988  0.0284677442 -0.3338014464
+H   1.6308333412  0.6641191985  0.8655924173
+H   2.3074216610  0.4539687621 -0.7706667173
+H   1.7271736624 -0.9590788226  0.1487190861
+H  -2.2008730581  0.3789948871 -1.2584982814
+H  -1.8474616372 -0.5780924898  1.2352497420
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0385_s_+0.480_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0385_s_+0.480_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c71b9e78c9d20bd7b41d7b5fcfba0d54cc133a50
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0385_s_+0.480_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=2.966667 q_nh=1.723333 q_oh=1.243333
+C   1.5581981683  0.0984270283 -0.0656034085
+O   0.2995500887  0.2990635189 -0.6967084030
+C  -0.7697100521 -0.0395114224  0.0119666117
+O  -0.6340106024 -0.5125034313  1.2368776242
+N  -1.9889874676  0.0295142072 -0.3368642996
+H   1.6310384731  0.6639713097  0.8662967388
+H   2.3027328402  0.4539939945 -0.7713569548
+H   1.7271670770 -0.9594033381  0.1492624745
+H  -2.1964667191  0.3807629199 -1.2625266300
+H  -1.8744539162 -0.5919003927  1.2664459444
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0386_s_+0.480_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0386_s_+0.480_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..493269cbf6cdfffdba058b364c45711dc33ed20d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0386_s_+0.480_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=3.037500 q_nh=1.758750 q_oh=1.278750
+C   1.5558511318  0.0979170308 -0.0646152179
+O   0.2961095918  0.2977902094 -0.6939239489
+C  -0.7739801792 -0.0413963488  0.0161656305
+O  -0.6271482099 -0.5125877881  1.2379162896
+N  -1.9914552165  0.0305891717 -0.3399347547
+H   1.6309036049  0.6638645093  0.8668790667
+H   2.2982127842  0.4541058970 -0.7722241552
+H   1.7268623529 -0.9597006008  0.1497202433
+H  -2.1917819445  0.3825098986 -1.2663886111
+H  -1.9011346832 -0.6055334219  1.2972554632
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0387_s_+0.480_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0387_s_+0.480_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..afbc2d840bae41be0010dc2bc39aebe9e849242d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0387_s_+0.480_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=3.108333 q_nh=1.794167 q_oh=1.314167
+C   1.5535814625  0.0974582805 -0.0637438482
+O   0.2927733847  0.2965842971 -0.6912989450
+C  -0.7780872850 -0.0432012138  0.0201811323
+O  -0.6206287564 -0.5126889595  1.2389621809
+N  -1.9938219367  0.0316411993 -0.3429467864
+H   1.6308704896  0.6637759649  0.8674172702
+H   2.2939983965  0.4542015729 -0.7730165340
+H   1.7266641548 -0.9599730196  0.1501418702
+H  -2.1872132651  0.3842024695 -1.2701111560
+H  -1.9274726689 -0.6190277189  1.3277601783
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0388_s_+0.480_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0388_s_+0.480_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d5790d0ec33c49933063573a9f9037edb8a7da97
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0388_s_+0.480_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=3.179167 q_nh=1.829583 q_oh=1.349583
+C   1.5514493837  0.0970305651 -0.0629318577
+O   0.2896338273  0.2954628942 -0.6888472834
+C  -0.7820948533 -0.0449380632  0.0240474071
+O  -0.6145402832 -0.5127371921  1.2398375602
+N  -1.9959923370  0.0326590677 -0.3458534634
+H   1.6310001848  0.6637042465  0.8679189688
+H   2.2900934428  0.4542691532 -0.7737105270
+H   1.7266293795 -0.9602199420  0.1505268367
+H  -2.1829678384  0.3858121111 -1.2736691709
+H  -1.9535993520 -0.6324237115  1.3580370570
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0389_s_+0.480_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0389_s_+0.480_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6e3857dd3e1f003cea755fc0301182ad143611ea
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0389_s_+0.480_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=3.250000 q_nh=1.865000 q_oh=1.385000
+C   1.5505319408  0.0983947761 -0.0665639133
+O   0.2855537416  0.2921313991 -0.6828674730
+C  -0.7809742484 -0.0505377677  0.0371337457
+O  -0.6085363603 -0.5175523635  1.2504442904
+N  -1.9893076435  0.0346862281 -0.3494152620
+H   1.6168340718  0.6640871194  0.8656470828
+H   2.2837400886  0.4583583753 -0.7842660184
+H   1.7135616875 -0.9601063013  0.1496339925
+H  -2.1612925652  0.3902513328 -1.2801560778
+H  -1.9808425779 -0.6451909349  1.3872252839
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0390_s_+0.480_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0390_s_+0.480_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..51e02c8919386337a213193796f4bf9d776126c6
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0390_s_+0.480_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=3.320833 q_nh=1.900417 q_oh=1.420417
+C   1.5485515581  0.0982196202 -0.0663619531
+O   0.2825143274  0.2911181413 -0.6806966064
+C  -0.7841315653 -0.0524682482  0.0415553010
+O  -0.6032763721 -0.5178604617  1.2517333550
+N  -1.9903769863  0.0356165391 -0.3520153280
+H   1.6160707074  0.6638931339  0.8658990740
+H   2.2799183420  0.4587570685 -0.7857499446
+H   1.7126473879 -0.9601938903  0.1499916984
+H  -2.1554806132  0.3918641699 -1.2833955783
+H  -2.0070206628 -0.6583956456  1.4170673669
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0391_s_+0.480_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0391_s_+0.480_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c2eab10c92793a72bfb4c193fc9b4e3b8b30cb0d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0391_s_+0.480_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=3.391667 q_nh=1.935833 q_oh=1.455833
+C   1.5467274698  0.0980733331 -0.0662140483
+O   0.2796258338  0.2901474109 -0.6786065176
+C  -0.7871216974 -0.0543744383  0.0459436434
+O  -0.5984365776 -0.5181374278  1.2528965781
+N  -1.9912861523  0.0365125117 -0.3545078624
+H   1.6153882191  0.6637161523  0.8661040262
+H   2.2762877096  0.4591728827 -0.7872606883
+H   1.7118183958 -0.9602564660  0.1503094809
+H  -2.1498122119  0.3934036519 -1.2864633010
+H  -2.0331352146 -0.6715218165  1.4467102634
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0392_s_+0.480_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0392_s_+0.480_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..baf157e99ead85ab843d7859c21f409762a18057
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0392_s_+0.480_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=3.462500 q_nh=1.971250 q_oh=1.491250
+C   1.5450526679  0.0979552738 -0.0661198151
+O   0.2768803944  0.2892159202 -0.6765906194
+C  -0.7899489417 -0.0562621182  0.0503130660
+O  -0.5940008592 -0.5183916120  1.2539582105
+N  -1.9920456843  0.0373751635 -0.3568974377
+H   1.6147820453  0.6635558197  0.8662628518
+H   2.2728300559  0.4596089217 -0.7888078910
+H   1.7110699744 -0.9602949742  0.1505879649
+H  -2.1442755362  0.3948737935 -1.2893678532
+H  -2.0592092830 -0.6845737245  1.4761615923
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0393_s_+0.480_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0393_s_+0.480_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3ed4842e22a515ce58ebaff4a3e108e28ed8fcdf
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0393_s_+0.480_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=3.533333 q_nh=2.006667 q_oh=1.526667
+C   1.5435146920  0.0978645800 -0.0660789764
+O   0.2742632933  0.2883201274 -0.6746427835
+C  -0.7926182945 -0.0581362579  0.0546758726
+O  -0.5899493770 -0.5186300871  1.2549402787
+N  -1.9926645148  0.0382060109 -0.3591902555
+H   1.6142487538  0.6634127690  0.8663758395
+H   2.2695267016  0.4600665416 -0.7903970138
+H   1.7103984822 -0.9603104169  0.1508263883
+H  -2.1388512670  0.3962786315 -1.2921167204
+H  -2.0852600942 -0.6975541827  1.5054260824
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0394_s_+0.480_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0394_s_+0.480_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..82b3941c4a697cbc75742f4b3560d70c708ba529
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0394_s_+0.480_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=3.604167 q_nh=2.042083 q_oh=1.562083
+C   1.5421059170  0.0977997794 -0.0660892239
+O   0.2717666891  0.2874581826 -0.6727600284
+C  -0.7951367874 -0.0599997079  0.0590388792
+O  -0.5862612799 -0.5188596064  1.2558645878
+N  -1.9931531646  0.0390067872 -0.3613927405
+H   1.6137860299  0.6632878717  0.8664449105
+H   2.2663623053  0.4605466276 -0.7920317627
+H   1.7098016228 -0.9603050260  0.1510247693
+H  -2.1335315792  0.3976213523 -1.2947172599
+H  -2.1113022105 -0.7104654923  1.5345071627
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0395_s_+0.480_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0395_s_+0.480_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9d845bd03988d261b41eef51eacdfb2e4669ea7c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0395_s_+0.480_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=3.675000 q_nh=2.077500 q_oh=1.597500
+C   1.5408136940  0.0977593815 -0.0661487750
+O   0.2693858424  0.2866310865 -0.6709460703
+C  -0.7975145248 -0.0618548741  0.0634074964
+O  -0.5829170542 -0.5190847311  1.2567480117
+N  -1.9935206240  0.0397779823 -0.3635088626
+H   1.6133912724  0.6631811398  0.8664716937
+H   2.2633209937  0.4610485082 -0.7937120273
+H   1.7092765282 -0.9602802970  0.1511833095
+H  -2.1283007690  0.3989047135 -1.2971743641
+H  -2.1373483267 -0.7233105517  1.5634098502
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0396_s_+0.480_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0396_s_+0.480_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cf066f5d63587a4030e799ef9a33f8673430564a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0396_s_+0.480_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=3.745833 q_nh=2.112917 q_oh=1.632917
+C   1.5396296917  0.0977404114 -0.0662517816
+O   0.2671176973  0.2858405083 -0.6692058896
+C  -0.7997612037 -0.0636996196  0.0677763200
+O  -0.5798967275 -0.5193072286  1.2576009208
+N  -1.9937791141  0.0405202397 -0.3655430780
+H   1.6130655295  0.6630936822  0.8664615585
+H   2.2603894472  0.4615700753 -0.7954333685
+H   1.7088243083 -0.9602407517  0.1513034952
+H  -2.1231579468  0.4001284258 -1.2994880235
+H  -2.1634073715 -0.7360917761  1.5921384234
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0397_s_+0.480_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0397_s_+0.480_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..896a75427f695b9645c1818986e9f97957be02b6
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0397_s_+0.480_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=3.816667 q_nh=2.148333 q_oh=1.668333
+C   1.5385395362  0.0977403851 -0.0663940999
+O   0.2649605382  0.2850880128 -0.6675445168
+C  -0.8018897087 -0.0655328714  0.0721419233
+O  -0.5771765309 -0.5195301198  1.2584374252
+N  -1.9939354124  0.0412340394 -0.3674988405
+H   1.6128080359  0.6630262523  0.8664178073
+H   2.2575540811  0.4621083987 -0.7971898635
+H   1.7084441378 -0.9601892257  0.1513858088
+H  -2.1180986971  0.4012950099 -1.3016643182
+H  -2.1894834842 -0.7488115804  1.6206975687
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0398_s_+0.480_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0398_s_+0.480_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fab5ef144759a9ab5c5ec18338a975a8fb4adfa9
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0398_s_+0.480_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=3.887500 q_nh=2.183750 q_oh=1.703750
+C   1.5375391377  0.0977561207 -0.0665688244
+O   0.2629134694  0.2843749831 -0.6659651509
+C  -0.8039125014 -0.0673509230  0.0764947963
+O  -0.5747375942 -0.5197505809  1.2592567811
+N  -1.9939967799  0.0419183338 -0.3693755792
+H   1.6126223394  0.6629799780  0.8663422695
+H   2.2548167672  0.4626567594 -0.7989645835
+H   1.7081400524 -0.9601274596  0.1514292781
+H  -2.1131485364  0.4024050935 -1.3037095563
+H  -2.2155786941 -0.7614738024  1.6490957626
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0399_s_+0.480_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0399_s_+0.480_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1e93c986130679531319103627a1ea20f8bae701
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0399_s_+0.480_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=3.958333 q_nh=2.219167 q_oh=1.739167
+C   1.5366167920  0.0977850478 -0.0667711923
+O   0.2609768350  0.2837025916 -0.6644709412
+C  -0.8058408875 -0.0691507654  0.0808270373
+O  -0.5725544944 -0.5199696336  1.2600677439
+N  -1.9939674725  0.0425728100 -0.3711744686
+H   1.6125074644  0.6629552814  0.8662367447
+H   2.2521749574  0.4632096554 -0.8007443241
+H   1.7079114448 -0.9600569353  0.1514337103
+H  -2.1083235821  0.4034618436 -1.3056344312
+H  -2.2416896159 -0.7740811696  1.6773397989
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0400_s_+0.480_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0400_s_+0.480_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8346f8e06e2de72536ec39c796f647fb86936b3a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0400_s_+0.480_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=4.029167 q_nh=2.254583 q_oh=1.774583
+C   1.5357604748  0.0978251838 -0.0669980319
+O   0.2591477353  0.2830685025 -0.6630574933
+C  -0.8076809691 -0.0709271218  0.0851250527
+O  -0.5706040831 -0.5201878928  1.2608768304
+N  -1.9938519063  0.0431953799 -0.3728921749
+H   1.6124579000  0.6629525682  0.8660987715
+H   2.2496278447  0.4637615543 -0.8025155101
+H   1.7077536871 -0.9599765245  0.1513963828
+H  -2.1036310892  0.4044697598 -1.3074508559
+H  -2.2678115199 -0.7866379125  1.7054410107
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0401_s_+0.480_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0401_s_+0.480_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e58b16bbef034514a2597355a8be34d1bc2ae92f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0401_s_+0.480_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.480000 sigma=4.100000 q_nh=2.290000 q_oh=1.810000
+C   1.5349554010  0.0978754942 -0.0672487922
+O   0.2574164170  0.2824685913 -0.6617169311
+C  -0.8094245408 -0.0726803706  0.0893910283
+O  -0.5688630511 -0.5204039570  1.2616841725
+N  -1.9936537641  0.0437837981 -0.3745257389
+H   1.6124609678  0.6629710072  0.8659250237
+H   2.2471713978  0.4643087346 -0.8042694004
+H   1.7076549109 -0.9598843101  0.1513153941
+H  -2.0990656141  0.4054369372 -1.3091769181
+H  -2.2939357171 -0.7991479255  1.7334108911
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0402_s_+0.600_sig_2.400.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0402_s_+0.600_sig_2.400.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ea647e5d7078041a5e2a8a5da60c5fc82272c6c3
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0402_s_+0.600_sig_2.400.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=2.400000 q_nh=1.500000 q_oh=0.900000
+C   1.5911576934  0.1000378530 -0.0655911403
+O   0.3464452702  0.3143436539 -0.7234741670
+C  -0.7287171917 -0.0141735996 -0.0429167397
+O  -0.6979541518 -0.4999969237  1.1996445062
+N  -1.9630793160  0.0206738339 -0.3097171532
+H   1.6422980037  0.6634379717  0.8683937442
+H   2.3419748388  0.4534733935 -0.7661966640
+H   1.7385261927 -0.9604092736  0.1497272167
+H  -2.2648269277  0.3584172846 -1.2198841899
+H  -1.5851798640 -0.4907352718  1.0488308550
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0403_s_+0.600_sig_2.471.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0403_s_+0.600_sig_2.471.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a8f548e9515adbfa79dae1fc2446783681b4b44a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0403_s_+0.600_sig_2.471.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=2.470833 q_nh=1.535417 q_oh=0.935417
+C   1.5836786089  0.1031035026 -0.0742188541
+O   0.3317963157  0.3107388872 -0.7205216788
+C  -0.7371868298 -0.0220807815 -0.0269164834
+O  -0.6933037867 -0.5068610839  1.2160946150
+N  -1.9679074390  0.0206253059 -0.3110966603
+H   1.6337112981  0.6642060193  0.8608874130
+H   2.3486998892  0.4532906224 -0.7640383198
+H   1.7311007739 -0.9562423112  0.1454410157
+H  -2.2367925140  0.3651903639 -1.2289659473
+H  -1.6199044554 -0.5075801439  1.0879734851
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0404_s_+0.600_sig_2.542.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0404_s_+0.600_sig_2.542.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..43107a59a2d35276134c7619b86be633dbde66d4
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0404_s_+0.600_sig_2.542.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=2.541667 q_nh=1.570833 q_oh=0.970833
+C   1.5784781949  0.1023680397 -0.0730158704
+O   0.3247916930  0.3083043837 -0.7157384218
+C  -0.7444563733 -0.0252891540 -0.0201127568
+O  -0.6824367991 -0.5088005490  1.2221741519
+N  -1.9730878513  0.0218676976 -0.3150882741
+H   1.6330377034  0.6641721869  0.8615209333
+H   2.3409907266  0.4532628949 -0.7648616121
+H   1.7302472175 -0.9565862307  0.1459531343
+H  -2.2282411040  0.3683179681 -1.2354129524
+H  -1.6480005379 -0.5225074586  1.1220934444
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0405_s_+0.600_sig_2.612.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0405_s_+0.600_sig_2.612.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..305e86923e4ea8ebeb5f6155088cdb09dd97c7cf
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0405_s_+0.600_sig_2.612.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=2.612500 q_nh=1.606250 q_oh=1.006250
+C   1.5735306773  0.1015698983 -0.0716224986
+O   0.3184738777  0.3059961474 -0.7110797154
+C  -0.7509189742 -0.0283178451 -0.0135367750
+O  -0.6713854300 -0.5104039942  1.2274574403
+N  -1.9773037637  0.0233109119 -0.3193710075
+H   1.6323250869  0.6641603716  0.8623027653
+H   2.3329675899  0.4533071934 -0.7659418870
+H   1.7293439168 -0.9570580966  0.1465068753
+H  -2.2205197876  0.3713114539 -1.2417891218
+H  -1.6746888505 -0.5370039889  1.1552511442
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0406_s_+0.600_sig_2.683.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0406_s_+0.600_sig_2.683.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8f870cc4c9d37a247b8cbc6c9572f0f0a4702e25
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0406_s_+0.600_sig_2.683.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=2.683333 q_nh=1.641667 q_oh=1.041667
+C   1.5686726655  0.1008553628 -0.0704231069
+O   0.3128285986  0.3039982111 -0.7071700231
+C  -0.7559814822 -0.0311723430 -0.0071956025
+O  -0.6609786653 -0.5120048583  1.2326016387
+N  -1.9801830952  0.0248672048 -0.3237093509
+H   1.6311438187  0.6642006218  0.8630538265
+H   2.3248201828  0.4534504505 -0.7672833828
+H   1.7280086809 -0.9575829503  0.1470044842
+H  -2.2127831085  0.3741276548 -1.2477081723
+H  -1.7009459563 -0.5512999781  1.1879544486
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0407_s_+0.600_sig_2.754.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0407_s_+0.600_sig_2.754.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d51847f2e8f42554773ecafee5fb3554bd2e2039
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0407_s_+0.600_sig_2.754.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=2.754167 q_nh=1.677083 q_oh=1.077083
+C   1.5642223754  0.1003118651 -0.0696493568
+O   0.3090966986  0.3020571258 -0.7038788072
+C  -0.7582974307 -0.0343005340 -0.0001353843
+O  -0.6525263704 -0.5140028440  1.2379292080
+N  -1.9788676413  0.0265187888 -0.3274011579
+H   1.6262863405  0.6646883785  0.8629756902
+H   2.3145657078  0.4543789477 -0.7707409721
+H   1.7233691721 -0.9580999246  0.1468074800
+H  -2.2004918233  0.3770210915 -1.2526821724
+H  -1.7282317805 -0.5659028305  1.2214134852
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0408_s_+0.600_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0408_s_+0.600_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..27a8f797af21f4ced1a7b929bfd22c2a215339c1
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0408_s_+0.600_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=2.825000 q_nh=1.712500 q_oh=1.112500
+C   1.5608426607  0.0995939261 -0.0682611634
+O   0.3054178444  0.3010613308 -0.7018222846
+C  -0.7630588821 -0.0359450336  0.0033863561
+O  -0.6446322495 -0.5141994777  1.2393411180
+N  -1.9818139157  0.0274011551 -0.3301174410
+H   1.6260788692  0.6644394934  0.8641021839
+H   2.3079275690  0.4544680719 -0.7717900158
+H   1.7228911377 -0.9586617292  0.1477041744
+H  -2.1936370442  0.3787487172 -1.2562082725
+H  -1.7550486207 -0.5804971457  1.2547148552
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0409_s_+0.600_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0409_s_+0.600_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ad2d9bcbc7724beff6cf39427f71dfcc4119527f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0409_s_+0.600_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=2.895833 q_nh=1.747917 q_oh=1.147917
+C   1.5582325217  0.0989243530 -0.0669021937
+O   0.3018437729  0.2998898581 -0.6991817053
+C  -0.7683337143 -0.0376296232  0.0069980836
+O  -0.6369716454 -0.5140889345  1.2400369872
+N  -1.9851589481  0.0282954918 -0.3328965873
+H   1.6263389702  0.6641854381  0.8651054850
+H   2.3027574818  0.4545139892 -0.7725723082
+H   1.7228884996 -0.9591200841  0.1485152950
+H  -2.1884352230  0.3804280659 -1.2599264277
+H  -1.7810669650 -0.5948199977  1.2873769154
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0410_s_+0.600_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0410_s_+0.600_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..904b103ee435281d76d0da8b855e77e072342ae1
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0410_s_+0.600_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=2.966667 q_nh=1.783333 q_oh=1.183333
+C   1.5558967382  0.0983645587 -0.0657871328
+O   0.2983665337  0.2986353859 -0.6963901246
+C  -0.7730526229 -0.0394607744  0.0110207419
+O  -0.6296824924 -0.5140933269  1.2409343763
+N  -1.9880314299  0.0292807931 -0.3358078526
+H   1.6262224360  0.6639860310  0.8658975078
+H   2.2980902362  0.4546538262 -0.7735130573
+H   1.7225676568 -0.9595062391  0.1491737539
+H  -2.1834422723  0.3821538713 -1.2637296937
+H  -1.8065912114 -0.6089074330  1.3195087373
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0411_s_+0.600_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0411_s_+0.600_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f7a9b5a5de8058052298af63eefaef17ad9b7268
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0411_s_+0.600_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=3.037500 q_nh=1.818750 q_oh=1.218750
+C   1.5533518701  0.0975090806 -0.0639021519
+O   0.2942526819  0.2977822547 -0.6939901242
+C  -0.7804350913 -0.0401080150  0.0120802426
+O  -0.6220316327 -0.5130115843  1.2398295754
+N  -1.9947975895  0.0299508280 -0.3387116166
+H   1.6312507209  0.6636664433  0.8673528805
+H   2.2961468779  0.4534695012 -0.7710428839
+H   1.7270334590 -0.9598351489  0.1501499914
+H  -2.1844879590  0.3832279428 -1.2672642788
+H  -1.8307365563 -0.6227221569  1.3509491525
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0412_s_+0.600_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0412_s_+0.600_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..91f997bb8fc81b3084fb85694802b42c15e87a2d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0412_s_+0.600_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=3.108333 q_nh=1.854167 q_oh=1.254167
+C   1.5526372101  0.0984345880 -0.0664398244
+O   0.2907651019  0.2943529594 -0.6876567606
+C  -0.7796237350 -0.0453961736  0.0244051578
+O  -0.6147985195 -0.5172603909  1.2493702213
+N  -1.9890522703  0.0321187690 -0.3425625636
+H   1.6172952264  0.6642626771  0.8654963081
+H   2.2892092417  0.4572584349 -0.7809037806
+H   1.7141647881 -0.9601270161  0.1492921072
+H  -2.1647375072  0.3875814667 -1.2739905173
+H  -1.8562650309 -0.6361507245  1.3818844375
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0413_s_+0.600_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0413_s_+0.600_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..55cb0c1318a4caf946242449352e1d06403c44eb
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0413_s_+0.600_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=3.179167 q_nh=1.889583 q_oh=1.289583
+C   1.5502806803  0.0981764733 -0.0660743383
+O   0.2873436531  0.2931961625 -0.6852109543
+C  -0.7833227025 -0.0473229408  0.0287233614
+O  -0.6083174714 -0.5176238707  1.2509310588
+N  -1.9907490391  0.0330932924 -0.3453332600
+H   1.6163561320  0.6640338408  0.8658910297
+H   2.2850390121  0.4575784949 -0.7822223403
+H   1.7130735770 -0.9602936414  0.1497793636
+H  -2.1585329543  0.3893738481 -1.2776228898
+H  -1.8808168239 -0.6498030267  1.4131014698
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0414_s_+0.600_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0414_s_+0.600_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bf91295a923866f5eba33fe80cd1593182ca72be
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0414_s_+0.600_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=3.250000 q_nh=1.925000 q_oh=1.325000
+C   1.5481186982  0.0979427267 -0.0657458803
+O   0.2841739676  0.2921240962 -0.6829274894
+C  -0.7867844055 -0.0491840077  0.0329188906
+O  -0.6023716664 -0.5179028333  1.2522250078
+N  -1.9922375803  0.0340241595 -0.3479696473
+H   1.6155495491  0.6638159325  0.8662445733
+H   2.2811019481  0.4578982109 -0.7835199742
+H   1.7121124386 -0.9604309637  0.1502289683
+H  -2.1526133082  0.3910481099 -1.2810004992
+H  -1.9053010153 -0.6633879638  1.4441473589
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0415_s_+0.600_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0415_s_+0.600_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b37d37b3f60a6b99f21bf87d46eb77804f3ec49c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0415_s_+0.600_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=3.320833 q_nh=1.960417 q_oh=1.360417
+C   1.5461374174  0.0977327951 -0.0654552629
+O   0.2812165790  0.2911199111 -0.6807738423
+C  -0.7900199133 -0.0509938887  0.0370248143
+O  -0.5969176966 -0.5181190639  1.2533104737
+N  -1.9935525387  0.0349169328 -0.3504894818
+H   1.6148546096  0.6636076918  0.8665615507
+H   2.2773657217  0.4582265633 -0.7848207577
+H   1.7112618279 -0.9605432872  0.1506462742
+H  -2.1469267254  0.3926194587 -1.2841514078
+H  -1.9297221240 -0.6769031964  1.4750162803
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0416_s_+0.600_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0416_s_+0.600_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..84197ff7631d0a0f74437afb423a3eb8444b77f7
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0416_s_+0.600_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=3.391667 q_nh=1.995833 q_oh=1.395833
+C   1.5443207645  0.0975474145 -0.0652065242
+O   0.2784341201  0.2901679111 -0.6787188453
+C  -0.7930581102 -0.0527667967  0.0410714700
+O  -0.5919136251 -0.5182905204  1.2542357765
+N  -1.9947144661  0.0357760824 -0.3529057112
+H   1.6142600498  0.6634112829  0.8668413229
+H   2.2738137205  0.4585682805 -0.7861387192
+H   1.7105123621 -0.9606324065  0.1510312197
+H  -2.1414357326  0.3941031622 -1.2871061965
+H  -1.9540842212 -0.6903484986  1.5057074725
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0417_s_+0.600_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0417_s_+0.600_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a71cf376b3fc13e80a8bc68d5d68be735d58b046
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0417_s_+0.600_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=3.462500 q_nh=2.031250 q_oh=1.431250
+C   1.5426588027  0.0973879364 -0.0650045552
+O   0.2758028200  0.2892574955 -0.6767414023
+C  -0.7959203971 -0.0545151344  0.0450863035
+O  -0.5873314349 -0.5184324744  1.2550416001
+N  -1.9957292294  0.0366047145 -0.3552261450
+H   1.6137566369  0.6632293016  0.8670799370
+H   2.2704337353  0.4589276216 -0.7874866483
+H   1.7098563826 -0.9606980246  0.1513806439
+H  -2.1361141231  0.3955109053 -1.2898889352
+H  -1.9784025508 -0.7037261100  1.5362247819
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0418_s_+0.600_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0418_s_+0.600_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b397d920f5cf7bb548698dcdca54dcb69cb94ea6
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0418_s_+0.600_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=3.533333 q_nh=2.066667 q_oh=1.466667
+C   1.5411432884  0.0972555725 -0.0648537585
+O   0.2733056893  0.2883815727 -0.6748276910
+C  -0.7986170446 -0.0562495136  0.0490944021
+O  -0.5831506364 -0.5185569338  1.2557605899
+N  -1.9965956437  0.0374051527 -0.3574563055
+H   1.6133350593  0.6630633431  0.8672739669
+H   2.2672114826  0.4593090353 -0.7888776326
+H   1.7092854864 -0.9607397343  0.1516917404
+H  -2.1309392913  0.3968509039 -1.2925162477
+H  -2.0026969677 -0.7170388861  1.5665728146
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0419_s_+0.600_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0419_s_+0.600_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d8c0ade9b7d42fc813c822a37ec1530af54658df
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0419_s_+0.600_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=3.604167 q_nh=2.102083 q_oh=1.502083
+C   1.5397662032  0.0971514330 -0.0647583307
+O   0.2709290963  0.2875352501 -0.6729687436
+C  -0.8011529361 -0.0579789113  0.0531179030
+O  -0.5793522894 -0.5186736016  1.2564203107
+N  -1.9973124163  0.0381792370 -0.3596009619
+H   1.6129857018  0.6629144055  0.8674202402
+H   2.2641339430  0.4597162811 -0.7903225777
+H   1.7087907568 -0.9607570381  0.1519618576
+H  -2.1258912654  0.3981292468 -1.2950000971
+H  -2.0269866383 -0.7302893808  1.5967552841
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0420_s_+0.600_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0420_s_+0.600_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..65b3fc850a5a5d2dc409fdfbd3481cd7b99f15df
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0420_s_+0.600_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=3.675000 q_nh=2.137500 q_oh=1.537500
+C   1.5385178450  0.0970756794 -0.0647203405
+O   0.2686632765  0.2867163220 -0.6711618582
+C  -0.8035303809 -0.0597098660  0.0571732562
+O  -0.5759182545 -0.5187900545  1.2570433807
+N  -1.9978793805  0.0389279495 -0.3616632765
+H   1.6126995315  0.6627830625  0.8675175798
+H   2.2611824191  0.4601526635 -0.7918316398
+H   1.7083635062 -0.9607504718  0.1521896681
+H  -2.1209457842  0.3993503617 -1.2973477076
+H  -2.0512888217 -0.7434801534  1.6267761206
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0421_s_+0.600_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0421_s_+0.600_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d3e1c0d7de3a6c78dc17d15cb167c254e31d8a2a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0421_s_+0.600_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=3.745833 q_nh=2.172917 q_oh=1.572917
+C   1.5373890027  0.0970280244 -0.0647406821
+O   0.2664990122  0.2859228654 -0.6694050468
+C  -0.8057522752 -0.0614474223  0.0612735890
+O  -0.5728289279 -0.5189119719  1.2576488725
+N  -1.9982996487  0.0396524130 -0.3636471267
+H   1.6124707110  0.6626704529  0.8675657821
+H   2.2583421771  0.4606199895 -0.7934106362
+H   1.7079982884 -0.9607213435  0.1523736536
+H  -2.1160873336  0.4005179207 -1.2995661681
+H  -2.0756173647 -0.7566130488  1.6566375346
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0422_s_+0.600_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0422_s_+0.600_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..82a8748f49cc42beb064d874376237e3bb46389a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0422_s_+0.600_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=3.816667 q_nh=2.208333 q_oh=1.608333
+C   1.5363679440  0.0970089070 -0.0648225252
+O   0.2644284985  0.2851548873 -0.6677004871
+C  -0.8078288844 -0.0631971547  0.0654318636
+O  -0.5700601039 -0.5190466762  1.2582605397
+N  -1.9985789775  0.0403532443 -0.3655562662
+H   1.6122884177  0.6625773939  0.8675630098
+H   2.2556044305  0.4611195039 -0.7950633699
+H   1.7076851540 -0.9606701759  0.1525117511
+H  -2.1112915418  0.4016368157 -1.3016636222
+H  -2.0999819998 -0.7696895406  1.6863414411
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0423_s_+0.600_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0423_s_+0.600_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c316c7020bf7222c3f62a4cf0d39d0fc9ce9e8bf
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0423_s_+0.600_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=3.887500 q_nh=2.243750 q_oh=1.643750
+C   1.5354493615  0.0970147577 -0.0649582615
+O   0.2624517044  0.2844165234 -0.6660587666
+C  -0.8097643573 -0.0649525625  0.0696333347
+O  -0.5675981361 -0.5191922349  1.2588804488
+N  -1.9987279290  0.0410298373 -0.3673921416
+H   1.6121581026  0.6625044881  0.8675154320
+H   2.2529578207  0.4616474956 -0.7967809731
+H   1.7074292949 -0.9606013916  0.1526056159
+H  -2.1065675380  0.4027024925 -1.3036314606
+H  -2.1243935899 -0.7827121879  1.7158916216
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0424_s_+0.600_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0424_s_+0.600_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..46ca9f34a41aa4423209825ff29a12eeb31eef6a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0424_s_+0.600_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=3.958333 q_nh=2.279167 q_oh=1.679167
+C   1.5346212295  0.0970429874 -0.0651433641
+O   0.2605683106  0.2837103167 -0.6644875180
+C  -0.8115750990 -0.0667114037  0.0738712681
+O  -0.5654167734 -0.5193507179  1.2595210813
+N  -1.9987588041  0.0416824645 -0.3691586792
+H   1.6120778518  0.6624527598  0.8674266981
+H   2.2503935680  0.4622006274 -0.7985554748
+H   1.7072292571 -0.9605184204  0.1526556273
+H  -2.1019108539  0.4037162599 -1.3054725339
+H  -2.1488529945 -0.7956821108  1.7452899456
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0425_s_+0.600_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0425_s_+0.600_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3917fa665882588570a82d91b7c6a9fe8f71b002
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0425_s_+0.600_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=4.029167 q_nh=2.314583 q_oh=1.714583
+C   1.5338689105  0.0970898891 -0.0653708049
+O   0.2587799946  0.2830413809 -0.6629997044
+C  -0.8132714466 -0.0684718855  0.0781411516
+O  -0.5634954676 -0.5195175237  1.2601774851
+N  -1.9986828540  0.0423094795 -0.3708552909
+H   1.6120491524  0.6624234083  0.8673016483
+H   2.2479019551  0.4627719270 -0.8003704620
+H   1.7070868238 -0.9604251734  0.1526625943
+H  -2.0973264074  0.4046798467 -1.3071924039
+H  -2.1733569809 -0.8086020798  1.7745431470
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0426_s_+0.600_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0426_s_+0.600_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..af610684c5acaf757a086f9a73a8fc44a5abb34b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0426_s_+0.600_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.600000 sigma=4.100000 q_nh=2.350000 q_oh=1.750000
+C   1.5331860725  0.0971517116 -0.0656323149
+O   0.2570927748  0.2824120652 -0.6616004206
+C  -0.8148711743 -0.0702254217  0.0824206836
+O  -0.5618141325 -0.5196895513  1.2608485749
+N  -1.9985103933  0.0429093414 -0.3724810064
+H   1.6120751561  0.6624181594  0.8671438888
+H   2.2454874998  0.4633537390 -0.8022061711
+H   1.7070058023 -0.9603249330  0.1526258871
+H  -2.0928395768  0.4055924401 -1.3087936514
+H  -2.1979018522 -0.8214750446  1.8036583847
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0427_s_+0.720_sig_2.471.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0427_s_+0.720_sig_2.471.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bcb3aaf5587f6e9ed075001c68c839f866e07f9a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0427_s_+0.720_sig_2.471.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=2.470833 q_nh=1.595417 q_oh=0.875417
+C   1.5815742494  0.1029683990 -0.0741560970
+O   0.3298113985  0.3104811826 -0.7201573388
+C  -0.7417357422 -0.0219107075 -0.0280727838
+O  -0.6902217570 -0.5076310393  1.2184325221
+N  -1.9689214262  0.0205956754 -0.3111761738
+H   1.6331495235  0.6641143471  0.8608126015
+H   2.3464460903  0.4531411265 -0.7640120623
+H   1.7304714919 -0.9561549773  0.1454832345
+H  -2.2318604806  0.3659133675 -1.2300025955
+H  -1.5613198067 -0.5218665272  1.1327594289
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0428_s_+0.720_sig_2.542.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0428_s_+0.720_sig_2.542.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f32a0f9fd75a3f85e99dfe2e73c3b8b297948d48
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0428_s_+0.720_sig_2.542.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=2.541667 q_nh=1.630833 q_oh=0.910833
+C   1.5779047811  0.1016897211 -0.0713746170
+O   0.3243556467  0.3089801709 -0.7163660083
+C  -0.7496495588 -0.0234156945 -0.0249780915
+O  -0.6794408581 -0.5083502090  1.2219476661
+N  -1.9761419306  0.0215885228 -0.3148684963
+H   1.6358690819  0.6636076312  0.8635837740
+H   2.3392149462  0.4529072050 -0.7644051438
+H   1.7326170795 -0.9574644953  0.1474711743
+H  -2.2294572168  0.3676796178 -1.2348358560
+H  -1.5881857880 -0.5370255642  1.1673790170
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0429_s_+0.720_sig_2.612.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0429_s_+0.720_sig_2.612.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dc75217478d4b1ce18ed1dc4b1d00189b7212bae
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0429_s_+0.720_sig_2.612.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=2.612500 q_nh=1.666250 q_oh=0.946250
+C   1.5713600699  0.1012498072 -0.0710986141
+O   0.3164292716  0.3056154183 -0.7103079048
+C  -0.7557684282 -0.0281182518 -0.0146907268
+O  -0.6670524891 -0.5110961306  1.2298267882
+N  -1.9788195853  0.0233592772 -0.3196437629
+H   1.6321085877  0.6640061712  0.8625992921
+H   2.3300488325  0.4531385137 -0.7659870005
+H   1.7290041510 -0.9571548849  0.1468012948
+H  -2.2154878263  0.3721344442 -1.2432148723
+H  -1.6119975550 -0.5513593192  1.2007276380
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0430_s_+0.720_sig_2.683.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0430_s_+0.720_sig_2.683.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..42f7a77d0cd8c37fcaddf138416921a7f97c5e73
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0430_s_+0.720_sig_2.683.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=2.683333 q_nh=1.701667 q_oh=0.981667
+C   1.5663173916  0.1006473900 -0.0702455795
+O   0.3115236937  0.3030219164 -0.7056086952
+C  -0.7590090739 -0.0318145167 -0.0063452563
+O  -0.6567323535 -0.5136003484  1.2367150634
+N  -1.9782770573  0.0253270155 -0.3242081766
+H   1.6273216708  0.6645736072  0.8623877653
+H   2.3195288623  0.4539611504 -0.7692325603
+H   1.7244343637 -0.9576091529  0.1464646155
+H  -2.2033362996  0.3756119914 -1.2496654452
+H  -1.6369987339 -0.5659678776  1.2344992702
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0431_s_+0.720_sig_2.754.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0431_s_+0.720_sig_2.754.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..38ef8b189d72c201cabb0820617d526c37abe275
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0431_s_+0.720_sig_2.754.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=2.754167 q_nh=1.737083 q_oh=1.017083
+C   1.5619064233  0.0999527873 -0.0690397487
+O   0.3072243585  0.3018280248 -0.7034578947
+C  -0.7630141375 -0.0339092311 -0.0017155122
+O  -0.6477555609 -0.5146419112  1.2402359266
+N  -1.9804693234  0.0264791173 -0.3274595715
+H   1.6260139059  0.6644188525  0.8633987342
+H   2.3112725620  0.4541837829 -0.7707701940
+H   1.7229209834 -0.9582095051  0.1472691216
+H  -2.1945003083  0.3778103849 -1.2539054259
+H  -1.6622899374 -0.5807695099  1.2686198410
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0432_s_+0.720_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0432_s_+0.720_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4722b999419a91ec1860450c5b61c349e90d78c3
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0432_s_+0.720_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=2.825000 q_nh=1.772500 q_oh=1.052500
+C   1.5586228538  0.0992062979 -0.0675661614
+O   0.3034856445  0.3007737352 -0.7012366618
+C  -0.7681391542 -0.0354925556  0.0016213978
+O  -0.6395661558 -0.5147581666  1.2415188107
+N  -1.9838730860  0.0273241431 -0.3301325489
+H   1.6260975657  0.6641552299  0.8645762923
+H   2.3049105224  0.4542076955 -0.7716310821
+H   1.7227204554 -0.9587728181  0.1482112574
+H  -2.1878502656  0.3795211915 -1.2574397241
+H  -1.6871837461 -0.5955282594  1.3025911174
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0433_s_+0.720_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0433_s_+0.720_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b31800665b2db32d50213c2916550c03abc1856c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0433_s_+0.720_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=2.895833 q_nh=1.807917 q_oh=1.087917
+C   1.5559999189  0.0985224927 -0.0661705791
+O   0.2998536097  0.2995675150 -0.6985339420
+C  -0.7736131393 -0.0371407357  0.0051098278
+O  -0.6316647767 -0.5146373037  1.2422317618
+N  -1.9874332026  0.0281924101 -0.3328656526
+H   1.6265026296  0.6639127815  0.8656108373
+H   2.2998533826  0.4542049921 -0.7722790855
+H   1.7228609487 -0.9592442734  0.1490419704
+H  -2.1826219365  0.3812028958 -1.2611495997
+H  -1.7113298703 -0.6100294447  1.3359670196
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0434_s_+0.720_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0434_s_+0.720_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ea48bb25600fc3ac4b25534b74df02483d54d9f5
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0434_s_+0.720_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=2.966667 q_nh=1.843333 q_oh=1.123333
+C   1.5536533740  0.0979383712 -0.0649931818
+O   0.2963850417  0.2983169352 -0.6957556231
+C  -0.7785780865 -0.0389052702  0.0089325250
+O  -0.6241966601 -0.5145808662  1.2430182947
+N  -1.9904721505  0.0291289087 -0.3356717561
+H   1.6265828636  0.6637188147  0.8664500704
+H   2.2952836015  0.4542798753 -0.7730497919
+H   1.7227274561 -0.9596459771  0.1497305865
+H  -2.1776641309  0.3829086167 -1.2649058848
+H  -1.7350436738 -0.6243392231  1.3689142558
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0435_s_+0.720_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0435_s_+0.720_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f9cc9ab7a2460770fd3bf812cc201fb9214d9adb
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0435_s_+0.720_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=3.037500 q_nh=1.878750 q_oh=1.158750
+C   1.5531296417  0.0983495009 -0.0661817192
+O   0.2927863869  0.2952711673 -0.6896110008
+C  -0.7807168153 -0.0429796958  0.0182366355
+O  -0.6161327489 -0.5173743962  1.2497812189
+N  -1.9887391299  0.0309791565 -0.3394455244
+H   1.6177094889  0.6642087480  0.8655485153
+H   2.2905646971  0.4567842843 -0.7796419321
+H   1.7145478359 -0.9601094912  0.1493255127
+H  -2.1646559911  0.3864973774 -1.2713090060
+H  -1.7586099873 -0.6381964226  1.4009412671
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0436_s_+0.720_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0436_s_+0.720_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d4280330e433d17c2cdbe8ce1b223cf4769c8865
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0436_s_+0.720_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=3.108333 q_nh=1.914167 q_oh=1.194167
+C   1.5506593302  0.0980421310 -0.0657086686
+O   0.2892476329  0.2940453299 -0.6870323666
+C  -0.7845540865 -0.0449170211  0.0225558031
+O  -0.6090145512 -0.5177787065  1.2515210891
+N  -1.9907478145  0.0319652933 -0.3422640900
+H   1.6166413717  0.6639496794  0.8660461752
+H   2.2861481205  0.4571010788 -0.7809634387
+H   1.7133237526 -0.9603360927  0.1499064724
+H  -2.1582156381  0.3883577760 -1.2750802806
+H  -1.7816048255 -0.6521695154  1.4331943864
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0437_s_+0.720_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0437_s_+0.720_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..413e71a57d039260a6a5a0567883cc87190f19c9
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0437_s_+0.720_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=3.179167 q_nh=1.949583 q_oh=1.229583
+C   1.5483223939  0.0977627984 -0.0652880931
+O   0.2858746396  0.2928789621 -0.6845695063
+C  -0.7882769275 -0.0467769893  0.0266999757
+O  -0.6022877601 -0.5181046240  1.2530195462
+N  -1.9926446535  0.0329079029 -0.3449627137
+H   1.6156931640  0.6637054892  0.8664955158
+H   2.2820112088  0.4573971694 -0.7822110203
+H   1.7122218623 -0.9605299369  0.1504487711
+H  -2.1519828420  0.3901272003 -1.2786444903
+H  -1.8043460919 -0.6660542891  1.4652501686
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0438_s_+0.720_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0438_s_+0.720_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9ea1b57bd62bec07ccbb8fe738106d859ba0251a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0438_s_+0.720_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=3.250000 q_nh=1.985000 q_oh=1.265000
+C   1.5461455880  0.0975063623 -0.0649040291
+O   0.2827119914  0.2917842382 -0.6822414590
+C  -0.7918574818 -0.0485589074  0.0306749363
+O  -0.5960228126 -0.5183425303  1.2542484077
+N  -1.9943829928  0.0338057052 -0.3475306309
+H   1.6148873774  0.6634769391  0.8669041277
+H   2.2781451992  0.4576750677 -0.7833930443
+H   1.7112627387 -0.9606953914  0.1509534949
+H  -2.1460490456  0.3917899554 -1.2819819831
+H  -1.8269296660 -0.6798728648  1.4971501765
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0439_s_+0.720_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0439_s_+0.720_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..16311cad9ad4fd6f9703158b4b6c3ea6b4f8190e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0439_s_+0.720_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=3.320833 q_nh=2.020417 q_oh=1.300417
+C   1.5441532280  0.0972725059 -0.0645535809
+O   0.2797811596  0.2907649610 -0.6800561877
+C  -0.7952393069 -0.0502746919  0.0345191582
+O  -0.5902791577 -0.5185017961  1.2552249434
+N  -1.9959344426  0.0346605378 -0.3499672081
+H   1.6142180736  0.6632628725  0.8672728936
+H   2.2745168686  0.4579488445 -0.7845459412
+H   1.7104395850 -0.9608337330  0.1514201499
+H  -2.1404198894  0.3933418866 -1.2850851667
+H  -1.8494468772 -0.6936386511  1.5289168197
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0440_s_+0.720_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0440_s_+0.720_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..639ca98fe3ae2ae364ac92424daf21e29597015b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0440_s_+0.720_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=3.391667 q_nh=2.055833 q_oh=1.335833
+C   1.5423420193  0.0970607989 -0.0642367111
+O   0.2770626550  0.2898125608 -0.6779980741
+C  -0.7984066357 -0.0519373518  0.0382667315
+O  -0.5850419234 -0.5186006186  1.2559965210
+N  -1.9973155170  0.0354768103 -0.3522854356
+H   1.6136702638  0.6630607600  0.8676052474
+H   2.2710873088  0.4582288756 -0.7856976178
+H   1.7097371114 -0.9609473843  0.1518528458
+H  -2.1350540106  0.3947926689 -1.2879715466
+H  -1.8719264111 -0.7073521777  1.5605484194
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0441_s_+0.720_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0441_s_+0.720_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d4ca10bb13520e5046447aae21ff1e4f7749b38f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0441_s_+0.720_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=3.462500 q_nh=2.091250 q_oh=1.371250
+C   1.5406958390  0.0968711379 -0.0639553597
+O   0.2745257324  0.2889147333 -0.6760430650
+C  -0.8013711341 -0.0535589776  0.0419456710
+O  -0.5802680970 -0.5186555879  1.2566096909
+N  -1.9985495265  0.0362596232 -0.3545012009
+H   1.6132304115  0.6628693819  0.8679037926
+H   2.2678304792  0.4585207488 -0.7868641732
+H   1.7091422301 -0.9610385810  0.1522551446
+H  -2.1299119602  0.3961548143 -1.2906653905
+H  -1.8943711258 -0.7210107991  1.5920380152
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0442_s_+0.720_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0442_s_+0.720_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..01bee75ae964c8c5bc16d7b1237eaf961f13fc47
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0442_s_+0.720_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=3.533333 q_nh=2.126667 q_oh=1.406667
+C   1.5392027089  0.0967040599 -0.0637125821
+O   0.2721438240  0.2880606776 -0.6741695015
+C  -0.8041495106 -0.0551511534  0.0455825275
+O  -0.5759242329 -0.5186799848  1.2571018981
+N  -1.9996488772  0.0370130480 -0.3566261569
+H   1.6128915221  0.6626897723  0.8681674101
+H   2.2647300600  0.4588285617 -0.7880579664
+H   1.7086486670 -0.9611078784  0.1526264931
+H  -2.1249653821  0.3974387532 -1.2931878345
+H  -1.9167902106 -0.7346141211  1.6233831967
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0443_s_+0.720_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0443_s_+0.720_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dccf113886145ed36ac244460cf2789e3222f0cb
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0443_s_+0.720_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=3.604167 q_nh=2.162083 q_oh=1.442083
+C   1.5378536738  0.0965610856 -0.0635136263
+O   0.2698969887  0.2872418394 -0.6723605472
+C  -0.8067554062 -0.0567259033  0.0492055033
+O  -0.5719844253 -0.5186864772  1.2575081793
+N  -2.0006161112  0.0377404378 -0.3586687292
+H   1.6126452566  0.6625240526  0.8683916082
+H   2.2617733148  0.4591567544 -0.7892921282
+H   1.7082491346 -0.9611543863  0.1529632628
+H  -2.1201872754  0.3986537419 -1.2955572731
+H  -1.9391988703 -0.7481631679  1.6545843055
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0444_s_+0.720_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0444_s_+0.720_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..25437300f09eabc4199e6c13a694866243887bcb
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0444_s_+0.720_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=3.675000 q_nh=2.197500 q_oh=1.477500
+C   1.5366406058  0.0964438970 -0.0633641353
+O   0.2677688056  0.2864517075 -0.6706039657
+C  -0.8091956652 -0.0582948020  0.0528429011
+O  -0.5684275221 -0.5186859217  1.2578589241
+N  -2.0014466190  0.0384446335 -0.3606353146
+H   1.6124814251  0.6623739857  0.8685718118
+H   2.2589463612  0.4595101732 -0.7905806700
+H   1.7079343807 -0.9611771913  0.1532617195
+H  -2.1155514551  0.3998072523 -1.2977879708
+H  -1.9616149713 -0.7616594993  1.6856425401
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0445_s_+0.720_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0445_s_+0.720_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b0c2b425cc61cbff42596c30d0a1cfbeea42ea65
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0445_s_+0.720_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=3.745833 q_nh=2.232917 q_oh=1.512917
+C   1.5355556636  0.0963544325 -0.0632704654
+O   0.2657455530  0.2856853059 -0.6688911925
+C  -0.8114735226 -0.0598688963  0.0565223775
+O  -0.5652340365 -0.5186883803  1.2581827452
+N  -2.0021321849  0.0391279698 -0.3625307675
+H   1.6123874492  0.6622412085  0.8687031222
+H   2.2562355654  0.4598938440 -0.7919377875
+H   1.7076928856 -0.9611753631  0.1535178061
+H  -2.1110311118  0.4009058084 -1.2998917018
+H  -1.9840569583 -0.7751047928  1.7165592063
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0446_s_+0.720_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0446_s_+0.720_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..04a402e782d42bf212c59ee2be6663ee466558ee
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0446_s_+0.720_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=3.816667 q_nh=2.268333 q_oh=1.548333
+C   1.5345862963  0.0962945928 -0.0632394775
+O   0.2638163122  0.2849399458 -0.6672196737
+C  -0.8135893797 -0.0614591570  0.0602716605
+O  -0.5623813829 -0.5187034508  1.2585077217
+N  -2.0026658966  0.0397922100 -0.3643590809
+H   1.6123464986  0.6621266232  0.8687814347
+H   2.2536229795  0.4603129950 -0.7933782083
+H   1.7075088762 -0.9611484282  0.1537284025
+H  -2.1065895250  0.4019557554 -1.3018779929
+H  -2.0065397857 -0.7885003561  1.7473351440
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0447_s_+0.720_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0447_s_+0.720_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fa0d2f507a098e7b2d7e79254aec5f2f9d2caa52
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0447_s_+0.720_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=3.887500 q_nh=2.303750 q_oh=1.583750
+C   1.5337304055  0.0962644882 -0.0632724776
+O   0.2619699630  0.2842135667 -0.6655871676
+C  -0.8155411196 -0.0630693286  0.0641019981
+O  -0.5598561802 -0.5187345130  1.2588472903
+N  -2.0030388622  0.0404382965 -0.3661218251
+H   1.6123530047  0.6620319077  0.8688052183
+H   2.2511002606  0.4607692594 -0.7949066076
+H   1.7073776520 -0.9610972602  0.1538904998
+H  -2.1022239614  0.4029579003 -1.3037489461
+H  -2.0290804626 -0.8018482697  1.7779721996
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0448_s_+0.720_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0448_s_+0.720_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f05c0908a003e0220a7887124682328c9702e8dc
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0448_s_+0.720_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=3.958333 q_nh=2.339167 q_oh=1.619167
+C   1.5329754574  0.0962661329 -0.0633768583
+O   0.2601993407  0.2835069288 -0.6639986548
+C  -0.8173379599 -0.0647075444  0.0680327983
+O  -0.5576323591 -0.5187911082  1.2592308958
+N  -2.0032482935  0.0410664723 -0.3678206283
+H   1.6123877919  0.6619582382  0.8687699570
+H   2.2486596608  0.4612657154 -0.7965309988
+H   1.7072816862 -0.9610216322  0.1540002255
+H  -2.0978989709  0.4039181781 -1.3055130942
+H  -2.0516895470 -0.8151497906  1.8084715943
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0449_s_+0.720_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0449_s_+0.720_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..92364cd7ecfeaf4d68d69d035645304c3ed507c5
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0449_s_+0.720_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=4.029167 q_nh=2.374583 q_oh=1.654583
+C   1.5323097677  0.0962973144 -0.0635491862
+O   0.2585051532  0.2828244256 -0.6624669119
+C  -0.8189798151 -0.0663711066  0.0720591025
+O  -0.5556935365 -0.5188724666  1.2596634051
+N  -2.0033016918  0.0416757000 -0.3694556190
+H   1.6124478305  0.6619060035  0.8686797620
+H   2.2462871785  0.4618002811 -0.7982465333
+H   1.7072183730 -0.9609251511  0.1540582860
+H  -2.0936072232  0.4048341450 -1.3071637152
+H  -2.0743751529 -0.8284067270  1.8388358288
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0450_s_+0.720_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0450_s_+0.720_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5b90c59208cabf941a5e6bc224d281daa2acecdc
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0450_s_+0.720_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.720000 sigma=4.100000 q_nh=2.410000 q_oh=1.690000
+C   1.5317237079  0.0963555052 -0.0637849346
+O   0.2568869348  0.2821695152 -0.6610018825
+C  -0.8204837409 -0.0680556147  0.0761690211
+O  -0.5540143045 -0.5189795332  1.2601548944
+N  -2.0032087614  0.0422655125 -0.3710288290
+H   1.6125301899  0.6618767767  0.8685380045
+H   2.2439793589  0.4623689259 -0.8000426932
+H   1.7071856862 -0.9608115723  0.1540641727
+H  -2.0893485207  0.4057050595 -1.3086992462
+H  -2.0971380030 -0.8416197967  1.8690658166
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0451_s_+0.840_sig_2.542.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0451_s_+0.840_sig_2.542.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..31fd86cd9c825c680b1fc72519aa7f05176518a1
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0451_s_+0.840_sig_2.542.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=2.541667 q_nh=1.690833 q_oh=0.850833
+C   1.5742503891  0.1017543493 -0.0720220925
+O   0.3204654430  0.3072790267 -0.7136541482
+C  -0.7539586029 -0.0254412270 -0.0210642926
+O  -0.6741081218 -0.5101507648  1.2267390178
+N  -1.9759108674  0.0222023926 -0.3162430333
+H   1.6327167205  0.6639053451  0.8620218602
+H   2.3350662153  0.4530279740 -0.7651907145
+H   1.7296955494 -0.9567262168  0.1464869008
+H  -2.2192686038  0.3699994421 -1.2384146722
+H  -1.5238385064 -0.5498039336  1.2093246339
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0452_s_+0.840_sig_2.612.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0452_s_+0.840_sig_2.612.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ada48b164e1ccc84d5acb617c60b2605cb80c890
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0452_s_+0.840_sig_2.612.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=2.612500 q_nh=1.726250 q_oh=0.886250
+C   1.5690043909  0.1010030337 -0.0708170273
+O   0.3145764355  0.3041526433 -0.7076525698
+C  -0.7587675331 -0.0294236355 -0.0121669569
+O  -0.6622800144 -0.5127411839  1.2341637460
+N  -1.9770329056  0.0242358226 -0.3212123086
+H   1.6287684457  0.6644717510  0.8619125628
+H   2.3246278564  0.4536784620 -0.7680370995
+H   1.7259037200 -0.9571741953  0.1461974573
+H  -2.2075912383  0.3737991226 -1.2458211524
+H  -1.5469682462 -0.5644933843  1.2435181424
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0453_s_+0.840_sig_2.683.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0453_s_+0.840_sig_2.683.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..884d17599eac16d2ee835d26ede4ece90df240b6
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0453_s_+0.840_sig_2.683.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=2.683333 q_nh=1.761667 q_oh=0.921667
+C   1.5640931111  0.1002880759 -0.0696211527
+O   0.3094625125  0.3024682858 -0.7045305447
+C  -0.7630628049 -0.0320909275 -0.0061843261
+O  -0.6517961917 -0.5144302718  1.2394611667
+N  -1.9792588834  0.0256902330 -0.3251780565
+H   1.6270041637  0.6643796929  0.8628331791
+H   2.3156429810  0.4539807217 -0.7698493223
+H   1.7239689866 -0.9577755998  0.1469233055
+H  -2.1982549243  0.3765497354 -1.2513166080
+H  -1.5703663482 -0.5793296616  1.2780147801
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0454_s_+0.840_sig_2.754.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0454_s_+0.840_sig_2.754.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5caee2dc0818d710223bd4d913eb29c2785347cc
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0454_s_+0.840_sig_2.754.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=2.754167 q_nh=1.797083 q_oh=0.957083
+C   1.5599227450  0.0995351122 -0.0682380372
+O   0.3053136989  0.3013439916 -0.7024413215
+C  -0.7674872965 -0.0339584381 -0.0021340378
+O  -0.6427256622 -0.5152186072  1.2424156267
+N  -1.9821011637  0.0267059879 -0.3281740751
+H   1.6262086199  0.6641663198  0.8639763528
+H   2.3076862097  0.4541244833 -0.7711715594
+H   1.7229250674 -0.9583909504  0.1478461803
+H  -2.1896160293  0.3785881554 -1.2552474018
+H  -1.5939245466 -0.5943469110  1.3128989636
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0455_s_+0.840_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0455_s_+0.840_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8cb515e12cbe10434ca6485a68c02a3516c3c3d1
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0455_s_+0.840_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=2.825000 q_nh=1.832500 q_oh=0.992500
+C   1.5568484593  0.0987692651 -0.0666882958
+O   0.3014964815  0.3001881263 -0.6999278549
+C  -0.7730918699 -0.0355180209  0.0011027230
+O  -0.6342024909 -0.5152362749  1.2435406172
+N  -1.9859954661  0.0275235399 -0.3308316334
+H   1.6266460917  0.6638916250  0.8651846809
+H   2.3017831212  0.4540915714 -0.7718438265
+H   1.7230645473 -0.9589434972  0.1488148925
+H  -2.1833978160  0.3802814652 -1.2588372601
+H  -1.6167756897 -0.6091926233  1.3473595161
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0456_s_+0.840_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0456_s_+0.840_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9fded9ecd33c101ef5ef58eaed2c9b64152dbdf3
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0456_s_+0.840_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=2.895833 q_nh=1.867917 q_oh=1.027917
+C   1.5542687785  0.0980867781 -0.0652885420
+O   0.2977813781  0.2989078486 -0.6970651433
+C  -0.7787239569 -0.0371889459  0.0046235964
+O  -0.6259961735 -0.5151370935  1.2443581886
+N  -1.9897075102  0.0283968880 -0.3335835822
+H   1.6271464537  0.6636603747  0.8662090333
+H   2.2969068222  0.4540629154 -0.7724050791
+H   1.7233023079 -0.9594060015  0.1496387880
+H  -2.1782373450  0.3819846720 -1.2626055987
+H  -1.6389430073 -0.6237950990  1.3812699245
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0457_s_+0.840_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0457_s_+0.840_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4f3e286cee517681a20b97a975e03c52c02c967c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0457_s_+0.840_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=2.966667 q_nh=1.903333 q_oh=1.063333
+C   1.5538424727  0.0983534604 -0.0661091031
+O   0.2944240004  0.2958791931 -0.6908833232
+C  -0.7813249677 -0.0412236429  0.0138081430
+O  -0.6176658725 -0.5176284939  1.2504891644
+N  -1.9878953094  0.0302235295 -0.3372599427
+H   1.6186156332  0.6641714391  0.8654596148
+H   2.2918239961  0.4565003879 -0.7788925561
+H   1.7154165436 -0.9599569668  0.1492936267
+H  -2.1656554253  0.3855129160 -1.2689864306
+H  -1.6613098677 -0.6381555721  1.4146787273
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0458_s_+0.840_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0458_s_+0.840_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4a2c1e2ef17bea022bbef52a623509f50ce466e7
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0458_s_+0.840_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=3.037500 q_nh=1.938750 q_oh=1.098750
+C   1.5512646030  0.0980002438 -0.0655349579
+O   0.2907801676  0.2945932342 -0.6881834742
+C  -0.7853322258 -0.0432056663  0.0182166661
+O  -0.6099328407 -0.5180886071  1.2524485944
+N  -1.9900507995  0.0312289825 -0.3401258415
+H   1.6174859027  0.6638909461  0.8660374323
+H   2.2871246498  0.4568226608 -0.7802534542
+H   1.7141210633 -0.9602275100  0.1499449293
+H  -2.1590295388  0.3874418697 -1.2729147351
+H  -1.6827858969 -0.6524169128  1.4478809068
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0459_s_+0.840_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0459_s_+0.840_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..15aa4ee93d64985c5e09072f0e67bd5d044def1d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0459_s_+0.840_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=3.108333 q_nh=1.974167 q_oh=1.134167
+C   1.5488329142  0.0976806211 -0.0650260285
+O   0.2873216807  0.2933787256 -0.6856306253
+C  -0.7891508396 -0.0451005135  0.0224342835
+O  -0.6026262553 -0.5184596398  1.2541325368
+N  -1.9921011311  0.0321864802 -0.3428619363
+H   1.6164510515  0.6636220460  0.8665662154
+H   2.2827244387  0.4571259900 -0.7815382335
+H   1.7129243466 -0.9604653563  0.1505597578
+H  -2.1526057543  0.3892676285 -1.2766011441
+H  -1.7039790455 -0.6665857720  1.4808806527
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0460_s_+0.840_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0460_s_+0.840_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0e0f83db9860cdbd848101f781a8a18c818c901f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0460_s_+0.840_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=3.179167 q_nh=2.009583 q_oh=1.169583
+C   1.5465412237  0.0973886138 -0.0645681652
+O   0.2840333198  0.2922225624 -0.6831917360
+C  -0.7928375293 -0.0469149719  0.0264704910
+O  -0.5957210079 -0.5187494818  1.2555659655
+N  -1.9940633111  0.0330986888 -0.3454764986
+H   1.6155260000  0.6633668535  0.8670507641
+H   2.2786038460  0.4574110291 -0.7827523845
+H   1.7118404884 -0.9606737226  0.1511391930
+H  -2.1463951827  0.3909979817 -1.2800693387
+H  -1.7249138141 -0.6806701758  1.5136947493
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0461_s_+0.840_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0461_s_+0.840_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a49bcfaec264ee095d52aa08327dbc0b2fa4cd19
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0461_s_+0.840_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=3.250000 q_nh=2.045000 q_oh=1.205000
+C   1.5443931504  0.0971188612 -0.0641473087
+O   0.2809258259  0.2911244111 -0.6808601331
+C  -0.7964139044 -0.0486478780  0.0303213805
+O  -0.5892285950 -0.5189565248  1.2567468650
+N  -1.9959273096  0.0339659132 -0.3479684377
+H   1.6147318181  0.6631269874  0.8674976115
+H   2.2747577450  0.4576757250 -0.7838934169
+H   1.7108893381 -0.9608563626  0.1516847333
+H  -2.1404552569  0.3926302885 -1.2833253414
+H  -1.7456342575 -0.6946840396  1.5463513961
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0462_s_+0.840_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0462_s_+0.840_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0287ed4fcf3af3339ebf7c19de63fa189783bb5e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0462_s_+0.840_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=3.320833 q_nh=2.080417 q_oh=1.240417
+C   1.5424069156  0.0968676890 -0.0637521219
+O   0.2780264995  0.2900936728 -0.6786527500
+C  -0.7998542766 -0.0502983818  0.0339904981
+O  -0.5831964685 -0.5190772204  1.2576630330
+N  -1.9976569883  0.0347878409 -0.3503309992
+H   1.6140753625  0.6629013380  0.8679124812
+H   2.2711771883  0.4579218843 -0.7849674452
+H   1.7100767837 -0.9610161184  0.1521988141
+H  -2.1348469742  0.3941550199 -1.2863580285
+H  -1.7662072132 -0.7086447350  1.5788845176
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0463_s_+0.840_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0463_s_+0.840_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f7083f03269f79726347cdc973db129fbff496a4
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0463_s_+0.840_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=3.391667 q_nh=2.115833 q_oh=1.275833
+C   1.5405950343  0.0966354369 -0.0633825128
+O   0.2753438027  0.2891319296 -0.6765741783
+C  -0.8031215487 -0.0518778891  0.0375116761
+O  -0.5776607844 -0.5191221280  1.2583362401
+N  -1.9992295961  0.0355666728 -0.3525654866
+H   1.6135478269  0.6626893465  0.8682954790
+H   2.2678332922  0.4581599989 -0.7860025591
+H   1.7093938038 -0.9611539355  0.1526811359
+H  -2.1295629130  0.3955740118 -1.2891716280
+H  -1.7866974467 -0.7225629974  1.6113133731
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0464_s_+0.840_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0464_s_+0.840_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8305c799cdb8ab5dc553c235bafc0900ad9a2541
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0464_s_+0.840_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=3.462500 q_nh=2.151250 q_oh=1.311250
+C   1.5389589505  0.0964237699 -0.0630431372
+O   0.2728649289  0.2882321797 -0.6746119438
+C  -0.8062001190 -0.0534018364  0.0409252438
+O  -0.5726255367 -0.5191110910  1.2588155587
+N  -2.0006502145  0.0363067144 -0.3546827599
+H   1.6131437539  0.6624915308  0.8686442126
+H   2.2646919172  0.4584017123 -0.7870299824
+H   1.7088346264 -0.9612694836  0.1531297335
+H  -2.1245596945  0.3968971516 -1.2917842119
+H  -1.8071513466 -0.7364416622  1.6436402072
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0465_s_+0.840_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0465_s_+0.840_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7b25ff57b2659c56ede3bb027f9721f3051ed5ee
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0465_s_+0.840_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=3.533333 q_nh=2.186667 q_oh=1.346667
+C   1.5374870541  0.0962325990 -0.0627354711
+O   0.2705666210  0.2873858462 -0.6727499197
+C  -0.8090906642 -0.0548810715  0.0442581508
+O  -0.5680609887 -0.5190586220  1.2591414826
+N  -2.0019350922  0.0370124546 -0.3566963663
+H   1.6128546723  0.6623062336  0.8689605162
+H   2.2617241963  0.4586527142 -0.7880663541
+H   1.7083904071 -0.9613638073  0.1535473852
+H  -2.1198012600  0.3981344518 -1.2942150954
+H  -1.8275823601 -0.7502792972  1.6758596431
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0466_s_+0.840_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0466_s_+0.840_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..581648e5fb93656e1e54f13b2314c53bd1b85bfd
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0466_s_+0.840_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=3.604167 q_nh=2.222083 q_oh=1.382083
+C   1.5361679571  0.0960619676 -0.0624611905
+O   0.2684266341  0.2865840957 -0.6709702517
+C  -0.8118031286 -0.0563254048  0.0475337718
+O  -0.5639324891 -0.5189765022  1.2593484133
+N  -2.0030970619  0.0376882501 -0.3586190362
+H   1.6126725759  0.6621329032  0.8692447123
+H   2.2589120800  0.4589166333 -0.7891228649
+H   1.7080532708 -0.9614375283  0.1539352829
+H  -2.1152626772  0.3992949327 -1.2964828949
+H  -1.8479976404 -0.7640743645  1.7079663637
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0467_s_+0.840_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0467_s_+0.840_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ce65aeb104b621719416ed06be74b27a9a271d88
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0467_s_+0.840_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=3.675000 q_nh=2.257500 q_oh=1.417500
+C   1.5349925438  0.0959127183 -0.0622238205
+O   0.2664252816  0.2858189404 -0.6692571210
+C  -0.8143459733 -0.0577457558  0.0507786113
+O  -0.5602134742 -0.5188756263  1.2594677918
+N  -2.0041408003  0.0383380164 -0.3604611237
+H   1.6125912826  0.6619724141  0.8694943139
+H   2.2562396366  0.4591977679 -0.7902123966
+H   1.7078174029 -0.9614901850  0.1542917426
+H  -2.1109183834  0.4003866332 -1.2986036458
+H  -1.8684107637 -0.7778267127  1.7399575803
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0468_s_+0.840_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0468_s_+0.840_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f85706fb907f109a44dd4c73a528867b2d430b67
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0468_s_+0.840_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=3.745833 q_nh=2.292917 q_oh=1.452917
+C   1.5339486679  0.0957867856 -0.0620300546
+O   0.2645457973  0.2850836703 -0.6675985830
+C  -0.8167238275 -0.0591560892  0.0540271333
+O  -0.5568780097 -0.5187677439  1.2595327805
+N  -2.0050652659  0.0389655053 -0.3622317299
+H   1.6125992488  0.6618262159  0.8697045172
+H   2.2536872417  0.4595019904 -0.7913521393
+H   1.7076719821 -0.9615205938  0.1546133380
+H  -2.1067297263  0.4014185065 -1.3005931868
+H  -1.8888368939 -0.7915364866  1.7718311153
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0469_s_+0.840_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0469_s_+0.840_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ccffec251e56579eb530a3b9045e61f332fb6b80
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0469_s_+0.840_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=3.816667 q_nh=2.328333 q_oh=1.488333
+C   1.5330342093  0.0956854150 -0.0618838834
+O   0.2627727365  0.2843735215 -0.6659859801
+C  -0.8189367103 -0.0605646267  0.0573011193
+O  -0.5539136431 -0.5186595806  1.2595641404
+N  -2.0058623513  0.0395729582 -0.3639353915
+H   1.6126922714  0.6616959883  0.8698703498
+H   2.2512452736  0.4598326341 -0.7925519532
+H   1.7076133900 -0.9615270860  0.1548954781
+H  -2.1026829331  0.4023937336 -1.3024577753
+H  -1.9092972745 -0.8052058715  1.8035885390
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0470_s_+0.840_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0470_s_+0.840_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..89da824f5560a704671c16243fdba4d69b8d4a2f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0470_s_+0.840_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=3.887500 q_nh=2.363750 q_oh=1.523750
+C   1.5322404016  0.0956114768 -0.0617943128
+O   0.2610927587  0.2836829215 -0.6644096166
+C  -0.8209869011 -0.0619863614  0.0606383148
+O  -0.5512942913 -0.5185633461  1.2595966835
+N  -2.0065192084  0.0401644002 -0.3655804908
+H   1.6128516842  0.6615841549  0.8699851478
+H   2.2488995394  0.4601966368 -0.7938309156
+H   1.7076246033 -0.9615087289  0.1551327697
+H  -2.0987444656  0.4033203323 -1.3042115502
+H  -1.9298086533 -0.8188346331  1.8352262261
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0471_s_+0.840_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0471_s_+0.840_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..181e34b15eedf813ffdf1445e045d1b53622376a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0471_s_+0.840_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=3.958333 q_nh=2.399167 q_oh=1.559167
+C   1.5315563270  0.0955675617 -0.0617697958
+O   0.2594908419  0.2830085894 -0.6628670315
+C  -0.8228632124 -0.0634327302  0.0640698492
+O  -0.5490041824 -0.5184855749  1.2596510712
+N  -2.0070194003  0.0407418264 -0.3671698452
+H   1.6130607875  0.6614916188  0.8700433878
+H   2.2466332081  0.4605994470 -0.7952039493
+H   1.7076901168 -0.9614641009  0.1553207509
+H  -2.0948804746  0.4042021802 -1.3058586032
+H  -1.9503893415 -0.8324243953  1.8667447601
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0472_s_+0.840_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0472_s_+0.840_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..00eb10c46b5dcef729ff1957f3c53290ee1fe844
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0472_s_+0.840_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=4.029167 q_nh=2.434583 q_oh=1.594583
+C   1.5309716563  0.0955555833 -0.0618174218
+O   0.2579610780  0.2823512660 -0.6613635548
+C  -0.8245698884 -0.0649142894  0.0676223800
+O  -0.5470172389 -0.5184361597  1.2597578073
+N  -2.0073517755  0.0413062317 -0.3687054702
+H   1.6132983374  0.6614201911  0.8700402670
+H   2.2444305798  0.4610460535 -0.7966848061
+H   1.7077905110 -0.9613934340  0.1554549400
+H  -2.0910534352  0.4050450126 -1.3074067769
+H  -1.9710523893 -0.8459762644  1.8981443494
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0473_s_+0.840_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0473_s_+0.840_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3db00a31e4562427fa87c48ec4a9b1a660c3cce6
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0473_s_+0.840_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.840000 sigma=4.100000 q_nh=2.470000 q_oh=1.630000
+C   1.5304763685  0.0955784336 -0.0619466251
+O   0.2564914599  0.2817104559 -0.6599025677
+C  -0.8261030931 -0.0664381190  0.0713152562
+O  -0.5453143807 -0.5184217563  1.2599394566
+N  -2.0075005687  0.0418581370 -0.3701876015
+H   1.6135439916  0.6613715323  0.8699708329
+H   2.2422872324  0.4615402798 -0.7982824392
+H   1.7079074984 -0.9612967980  0.1555303081
+H  -2.0872355754  0.4058508880 -1.3088563861
+H  -1.9918133106 -0.8594918228  1.9294258684
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0474_s_+0.960_sig_2.683.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0474_s_+0.960_sig_2.683.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..09af3f3a04b16ce2b8237fa7ca52548c275e44ee
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0474_s_+0.960_sig_2.683.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=2.683333 q_nh=1.821667 q_oh=0.861667
+C   1.5618957838  0.0998816399 -0.0688734904
+O   0.3072998565  0.3017653281 -0.7031471131
+C  -0.7668848720 -0.0327335516 -0.0050643373
+O  -0.6464654304 -0.5152933282  1.2423308564
+N  -1.9803184659  0.0262304808 -0.3265922111
+H   1.6269057506  0.6642171149  0.8633640947
+H   2.3111557890  0.4541141363 -0.7708264883
+H   1.7237026777 -0.9579936555  0.1474388458
+H  -2.1931129712  0.3775673895 -1.2531424477
+H  -1.5013385522 -0.5914983000  1.3188435499
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0475_s_+0.960_sig_2.754.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0475_s_+0.960_sig_2.754.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8e3f7567942f2dda07735335b97395198faffdbe
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0475_s_+0.960_sig_2.754.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=2.754167 q_nh=1.857083 q_oh=0.897083
+C   1.5581956689  0.0990720308 -0.0672886288
+O   0.3032340684  0.3006261910 -0.7008511180
+C  -0.7721306127 -0.0343831350 -0.0016046360
+O  -0.6372248077 -0.5157301001  1.2445215155
+N  -1.9840808981  0.0271028475 -0.3293555232
+H   1.6268976297  0.6639397260  0.8646460845
+H   2.3039573513  0.4541553994 -0.7718235280
+H   1.7233948726 -0.9586108513  0.1484782653
+H  -2.1852655229  0.3794138972 -1.2568122426
+H  -1.5229221478 -0.6066209335  1.3542374452
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0476_s_+0.960_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0476_s_+0.960_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7551ff7e783c82eb25bae8a39c3a155f2ea71549
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0476_s_+0.960_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=2.825000 q_nh=1.892500 q_oh=0.932500
+C   1.5553670842  0.0983090138 -0.0657139088
+O   0.2992850878  0.2993193503 -0.6979378550
+C  -0.7781692842 -0.0360008552  0.0017381400
+O  -0.6282812025 -0.5157030530  1.2456296444
+N  -1.9883282806  0.0279378485 -0.3320888541
+H   1.6276172365  0.6636650429  0.8658333557
+H   2.2985822381  0.4540880234 -0.7723516879
+H   1.7238114488 -0.9591315411  0.1494333515
+H  -2.1795751239  0.3811252225 -1.2605561027
+H  -1.5436082488 -0.6214605799  1.3889753588
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0477_s_+0.960_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0477_s_+0.960_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7ebaab55cc2cede30f9a29aa3fc8f9ecb17e8074
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0477_s_+0.960_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=2.895833 q_nh=1.927917 q_oh=0.967917
+C   1.5536138273  0.0980612180 -0.0653604055
+O   0.2959806399  0.2972333654 -0.6936669626
+C  -0.7820027149 -0.0390023777  0.0084795607
+O  -0.6199319856 -0.5168818321  1.2490476145
+N  -1.9880774277  0.0293209153 -0.3352249925
+H   1.6231077826  0.6637492180  0.8659462427
+H   2.2924813020  0.4554061561 -0.7762595105
+H   1.7194655264 -0.9596163303  0.1496942740
+H  -2.1696751574  0.3838110238 -1.2656131221
+H  -1.5644136464 -0.6363273369  1.4238327321
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0478_s_+0.960_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0478_s_+0.960_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6b7654c4ce77422644ac175c5990ed800142279b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0478_s_+0.960_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=2.966667 q_nh=1.963333 q_oh=1.003333
+C   1.5520364119  0.0980514339 -0.0655698364
+O   0.2919804041  0.2948935726 -0.6887884268
+C  -0.7857177250 -0.0420554818  0.0153466939
+O  -0.6109729000 -0.5185597894  1.2537475378
+N  -1.9890671037  0.0307851908 -0.3387151641
+H   1.6186013563  0.6638808910  0.8658532969
+H   2.2879788267  0.4567337764 -0.7800519857
+H   1.7151852095 -0.9600063491  0.1498612522
+H  -2.1601337005  0.3866798222 -1.2711469402
+H  -1.5844628430 -0.6507055443  1.4575430434
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0479_s_+0.960_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0479_s_+0.960_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b63311cd0ffd247ff46c8e00e87b598694ac2fa9
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0479_s_+0.960_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=3.037500 q_nh=1.998750 q_oh=1.038750
+C   1.5494659182  0.0976975746 -0.0649913976
+O   0.2883480239  0.2936073923 -0.6860953551
+C  -0.7897186018 -0.0440212737  0.0197181288
+O  -0.6029599631 -0.5190182458  1.2557385134
+N  -1.9912450528  0.0317715019 -0.3415253553
+H   1.6175268021  0.6635942715  0.8664354907
+H   2.2832703430  0.4570488624 -0.7813999625
+H   1.7139351383 -0.9602695033  0.1505291344
+H  -2.1534228788  0.3885937547 -1.2750229552
+H  -1.6040334143 -0.6650998986  1.4913518803
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0480_s_+0.960_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0480_s_+0.960_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..eb783c2a2918fb25b23445833be59edc017e527b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0480_s_+0.960_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=3.108333 q_nh=2.034167 q_oh=1.074167
+C   1.5470524133  0.0973754485 -0.0644724782
+O   0.2849206616  0.2923954610 -0.6835534382
+C  -0.7935236451 -0.0458936018  0.0238830821
+O  -0.5953951352 -0.5193769085  1.2574235910
+N  -1.9933152604  0.0327063074 -0.3441950284
+H   1.6165374646  0.6633203934  0.8669734685
+H   2.2788679962  0.4573459607 -0.7826723474
+H   1.7127757763 -0.9605050843  0.1511626249
+H  -2.1469506948  0.3903950721 -1.2786387250
+H  -1.6233225325 -0.6794117006  1.5249832273
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0481_s_+0.960_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0481_s_+0.960_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b2a212ebfe510df757f87a5c422f5952d6955a0b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0481_s_+0.960_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=3.179167 q_nh=2.069583 q_oh=1.109583
+C   1.5447897901  0.0970791050 -0.0639989508
+O   0.2816802624  0.2912451768 -0.6811309678
+C  -0.7971838150 -0.0476792537  0.0278523648
+O  -0.5882561146 -0.5196422664  1.2588246463
+N  -1.9952990430  0.0335923767 -0.3467341356
+H   1.6156526307  0.6630596980  0.8674737191
+H   2.2747529218  0.4576251107 -0.7838723964
+H   1.7117249182 -0.9607160936  0.1517646015
+H  -2.1407295958  0.3920908135 -1.2820166468
+H  -1.6423538108 -0.6936473542  1.5584501624
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0482_s_+0.960_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0482_s_+0.960_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8127dd7d2f4473fdcff98abc9c01d43d0cb9582e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0482_s_+0.960_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=3.250000 q_nh=2.105000 q_oh=1.145000
+C   1.5426767404  0.0968042384 -0.0635600829
+O   0.2786276342  0.2901515305 -0.6788122188
+C  -0.8007280882 -0.0493798373  0.0316271437
+O  -0.5815407869 -0.5198202211  1.2599595556
+N  -1.9972013768  0.0344310501 -0.3491464155
+H   1.6148913058  0.6628142249  0.8679396323
+H   2.2709175526  0.4578850046 -0.7849994388
+H   1.7108005845 -0.9609045263  0.1523346478
+H  -2.1347946859  0.3936844347 -1.2851738167
+H  -1.6611618710 -0.7078170399  1.5917735261
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0483_s_+0.960_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0483_s_+0.960_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ec753ff02b45ffadb88e7f7a37e3e467a7685231
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0483_s_+0.960_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=3.320833 q_nh=2.140417 q_oh=1.180417
+C   1.5407231473  0.0965470362 -0.0631450560
+O   0.2757763496  0.2891190890 -0.6766037994
+C  -0.8041536799 -0.0509935645  0.0352051147
+O  -0.5752776381 -0.5199104356  1.2608268582
+N  -1.9990036889  0.0352224861 -0.3514293533
+H   1.6142679445  0.6625838300  0.8683760944
+H   2.2673566861  0.4581249736 -0.7860533482
+H   1.7100160506 -0.9610724767  0.1528742607
+H  -2.1291963861  0.3951711304 -1.2881091580
+H  -1.6797958622 -0.7219350285  1.6249821321
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0484_s_+0.960_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0484_s_+0.960_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f35174899c6a9ebfa40d7cc4aeded62121a1c67b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0484_s_+0.960_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=3.391667 q_nh=2.175833 q_oh=1.215833
+C   1.5389361384  0.0963056174 -0.0627484212
+O   0.2731370085  0.2881528711 -0.6745166594
+C  -0.8074380598 -0.0525243064  0.0385996571
+O  -0.5694889243 -0.5199177463  1.2614362580
+N  -2.0006833310  0.0359680170 -0.3535823571
+H   1.6137752079  0.6623666691  0.8687874068
+H   2.2640522323  0.4583485215 -0.7870447820
+H   1.7093636828 -0.9612223789  0.1533868084
+H  -2.1239539377  0.3965507727 -1.2908265787
+H  -1.6982992067 -0.7360126583  1.6580986204
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0485_s_+0.960_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0485_s_+0.960_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..852ce6e3edfb0d2415493dda70bf527adfe4cb31
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0485_s_+0.960_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=3.462500 q_nh=2.211250 q_oh=1.251250
+C   1.5373156894  0.0960794527 -0.0623691474
+O   0.2707058046  0.2872527991 -0.6725528034
+C  -0.8105599445 -0.0539806892  0.0418351470
+O  -0.5641793077 -0.5198527480  1.2618131203
+N  -2.0022313501  0.0366705546 -0.3556109754
+H   1.6134004252  0.6621602430  0.8691765269
+H   2.2609755063  0.4585618057 -0.7879915209
+H   1.7088305136 -0.9613557978  0.1538759802
+H  -2.1190517348  0.3978289395 -1.2933377457
+H  -1.7167056886 -0.7500557716  1.6911335970
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0486_s_+0.960_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0486_s_+0.960_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f2354ead48c7c33e0e9d18739afd404a91448526
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0486_s_+0.960_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=3.533333 q_nh=2.246667 q_oh=1.286667
+C   1.5358621397  0.0958703184 -0.0620121375
+O   0.2684694678  0.2864114461 -0.6706980141
+C  -0.8135146243 -0.0553763461  0.0449460236
+O  -0.5593481846 -0.5197339679  1.2620038477
+N  -2.0036537232  0.0373344249 -0.3575262843
+H   1.6131431012  0.6619663050  0.8695400223
+H   2.2581004889  0.4587743050 -0.7889192509
+H   1.7084158391 -0.9614719579  0.1543383747
+H  -2.1144523714  0.3990158261 -1.2956625765
+H  -1.7350563867 -0.7640668837  1.7240890789
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0487_s_+0.960_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0487_s_+0.960_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b6c066ef108b08d1577faee8b17950e4bca5c61a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0487_s_+0.960_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=3.604167 q_nh=2.282083 q_oh=1.322083
+C   1.5345671262  0.0956802668 -0.0616838984
+O   0.2664097643  0.2856199493 -0.6689352550
+C  -0.8163041838 -0.0567254437  0.0479672271
+O  -0.5549805062 -0.5195793102  1.2620553995
+N  -2.0049607418  0.0379641875 -0.3593409465
+H   1.6130019474  0.6617861772  0.8698739285
+H   2.2554009503  0.4589943821 -0.7898512497
+H   1.7081180525 -0.9615694409  0.1547708604
+H  -2.1101098214  0.4001225951 -1.2978218052
+H  -1.7533820786 -0.7780462677  1.7569623032
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0488_s_+0.960_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0488_s_+0.960_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..043ed6fe10c124ef363800c0d840dae46d08e6d8
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0488_s_+0.960_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=3.675000 q_nh=2.317500 q_oh=1.357500
+C   1.5334263569  0.0955079488 -0.0613818307
+O   0.2645072628  0.2848722057 -0.6672518975
+C  -0.8189331987 -0.0580325306  0.0509104854
+O  -0.5510553633 -0.5193942135  1.2619860100
+N  -2.0061625617  0.0385626944 -0.3610636565
+H   1.6129796787  0.6616189500  0.8701798692
+H   2.2528620545  0.4592228166 -0.7907914558
+H   1.7079392142 -0.9616485512  0.1551749870
+H  -2.1060176294  0.4011536360 -1.2998263531
+H  -1.7716941442 -0.7919942135  1.7897515418
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0489_s_+0.960_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0489_s_+0.960_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..41af679a0c3eac9f5e8e17c0c133202702257b3e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0489_s_+0.960_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=3.745833 q_nh=2.352917 q_oh=1.392917
+C   1.5324290687  0.0953547320 -0.0611108381
+O   0.2627466076  0.2841609210 -0.6656335765
+C  -0.8214085454 -0.0593087542  0.0538027033
+O  -0.5475410622 -0.5191906989  1.2618298759
+N  -2.0072629535  0.0391342434 -0.3627054180
+H   1.6130637772  0.6614650402  0.8704544274
+H   2.2504679380  0.4594643099 -0.7917539197
+H   1.7078673576 -0.9617083538  0.1555491541
+H  -2.1021451268  0.4021179942 -1.3016936136
+H  -1.7900028089 -0.8059098536  1.8224525428
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0490_s_+0.960_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0490_s_+0.960_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..db5f7fb0ec49762064b96ddfdda8a6acaf8cff1d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0490_s_+0.960_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=3.816667 q_nh=2.388333 q_oh=1.428333
+C   1.5315668689  0.0952216624 -0.0608749264
+O   0.2611118960  0.2834805877 -0.6640703197
+C  -0.8237310195 -0.0605647318  0.0566710209
+O  -0.5444172682 -0.5189772946  1.2616123720
+N  -2.0082606022  0.0396823319 -0.3642747376
+H   1.6132487930  0.6613252341  0.8706945765
+H   2.2482004726  0.4597233612 -0.7927523200
+H   1.7078971272 -0.9617479358  0.1558912000
+H  -2.0984651450  0.4030219901 -1.3034353328
+H  -1.8083244124 -0.8197937453  1.8550635535
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0491_s_+0.960_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0491_s_+0.960_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dd06a6017cb45deee977840a28c4946ea899b106
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0491_s_+0.960_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=3.887500 q_nh=2.423750 q_oh=1.463750
+C   1.5308329419  0.0951105397 -0.0606799325
+O   0.2595905183  0.2828265616 -0.6625541365
+C  -0.8258997713 -0.0618122678  0.0595457912
+O  -0.5416659151 -0.5187632647  1.2613605244
+N  -2.0091488544  0.0402102347 -0.3657787289
+H   1.6135252241  0.6612009885  0.8708950444
+H   2.2460431281  0.4600053804 -0.7938024536
+H   1.7080195682 -0.9617657265  0.1561970259
+H  -2.0949480318  0.4038716914 -1.3050621452
+H  -1.8266783171 -0.8336469893  1.8875836708
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0492_s_+0.960_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0492_s_+0.960_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..732aed2f893bf85c06f75de0a405d3b1321fb47e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0492_s_+0.960_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=3.958333 q_nh=2.459167 q_oh=1.499167
+C   1.5302195067  0.0950246667 -0.0605356722
+O   0.2581626871  0.2821909938 -0.6610706543
+C  -0.8279063207 -0.0630655070  0.0624648105
+O  -0.5392686891 -0.5185569143  1.2610994481
+N  -2.0099114403  0.0407226021 -0.3672266208
+H   1.6138798032  0.6610944938  0.8710473427
+H   2.2439863507  0.4603161403 -0.7949202049
+H   1.7082226556 -0.9617588502  0.1564597856
+H  -2.0915684607  0.4046724438 -1.3065833713
+H  -1.8450845850 -0.8474696922  1.9200090965
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0493_s_+0.960_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0493_s_+0.960_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..54a8911b363af330cd3e9bbf6b924c43fd7f8f59
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0493_s_+0.960_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=4.029167 q_nh=2.494583 q_oh=1.534583
+C   1.5299135321  0.0953224380 -0.0613024264
+O   0.2563338007  0.2808783929 -0.6579430218
+C  -0.8304710439 -0.0648332409  0.0664665213
+O  -0.5378482929 -0.5188345473  1.2615452022
+N  -2.0092186015  0.0412157976 -0.3682769138
+H   1.6133337855  0.6616700842  0.8696808935
+H   2.2440581063  0.4605793992 -0.7960123309
+H   1.7077576426 -0.9611876266  0.1554271997
+H  -2.0874627166  0.4058421148 -1.3087404918
+H  -1.8644199164 -0.8614632551  1.9527465501
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0494_s_+0.960_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0494_s_+0.960_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5235642fe4aa468679c1256f2f9883bab703d46b
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0494_s_+0.960_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=0.960000 sigma=4.100000 q_nh=2.530000 q_oh=1.570000
+C   1.5294666161  0.0953237059 -0.0613628939
+O   0.2550123671  0.2802341508 -0.6564342447
+C  -0.8320463036 -0.0661886931  0.0697146537
+O  -0.5361360179 -0.5187166470  1.2614382707
+N  -2.0094502748  0.0417073414 -0.3696024665
+H   1.6136697838  0.6616089757  0.8696234488
+H   2.2421219229  0.4609883241 -0.7973872198
+H   1.7079528289 -0.9610748002  0.1555303733
+H  -2.0840752400  0.4065993736 -1.3101334215
+H  -1.8830785742 -0.8752391072  1.9849971733
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0495_s_+1.080_sig_2.825.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0495_s_+1.080_sig_2.825.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..89801e502279d68ff9a87de6e76a9f523a1c4486
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0495_s_+1.080_sig_2.825.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=2.825000 q_nh=1.952500 q_oh=0.872500
+C   1.5546624549  0.0982502510 -0.0657090687
+O   0.2972181797  0.2974973560 -0.6941925285
+C  -0.7817390723 -0.0381663443  0.0064701932
+O  -0.6218581137 -0.5173825315  1.2502654968
+N  -1.9868371312  0.0290167530 -0.3341592369
+H   1.6241134164  0.6638272063  0.8655511201
+H   2.2937555006  0.4554617159 -0.7763661938
+H   1.7204634724 -0.9593260401  0.1494254210
+H  -2.1709826856  0.3830797376 -1.2639096848
+H  -1.4682352587 -0.6326040229  1.4281024624
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0496_s_+1.080_sig_2.896.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0496_s_+1.080_sig_2.896.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..62d1e673f7b02ca4cff58197590e9c36ec3748d4
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0496_s_+1.080_sig_2.896.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=2.895833 q_nh=1.987917 q_oh=0.907917
+C   1.5529483769  0.0981896512 -0.0658079325
+O   0.2930129289  0.2950461294 -0.6890699018
+C  -0.7857598635 -0.0413349786  0.0136021546
+O  -0.6121994443 -0.5191290574  1.2552636981
+N  -1.9878918926  0.0305342460 -0.3377811654
+H   1.6197835045  0.6639498556  0.8654890422
+H   2.2887780233  0.4568054345 -0.7802712845
+H   1.7163237430 -0.9597109796  0.1496218670
+H  -2.1611225937  0.3860655624 -1.2697122126
+H  -1.4867955257 -0.6472166417  1.4625990275
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0497_s_+1.080_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0497_s_+1.080_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5da88bd149874d72e06e5a65c6c62e3c8243aaa0
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0497_s_+1.080_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=2.966667 q_nh=2.023333 q_oh=0.943333
+C   1.5502107411  0.0978096484 -0.0651828259
+O   0.2891221370  0.2936630090 -0.6861841148
+C  -0.7899897750 -0.0434085424  0.0182144780
+O  -0.6033553710 -0.5197225113  1.2576962396
+N  -1.9902241538  0.0315644558 -0.3407121500
+H   1.6187116894  0.6636469967  0.8661017367
+H   2.2837032409  0.4571450197 -0.7817259930
+H   1.7150562799 -0.9599805436  0.1503282485
+H  -2.1539793007  0.3880993757 -1.2738372704
+H  -1.5046895354 -0.6617707681  1.4970637284
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0498_s_+1.080_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0498_s_+1.080_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7f9a46b0731fc80479a215f34e56130bb2ea7554
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0498_s_+1.080_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=3.037500 q_nh=2.058750 q_oh=0.978750
+C   1.5476483440  0.0974668060 -0.0646286538
+O   0.2854714860  0.2923692280 -0.6834838845
+C  -0.7939683642 -0.0453735794  0.0225889331
+O  -0.5950005135 -0.5201997187  1.2597729525
+N  -1.9924123289  0.0325376680 -0.3434823730
+H   1.6176980810  0.6633611697  0.8666642045
+H   2.2789737727  0.4574667864 -0.7831001375
+H   1.7138557034 -0.9602238908  0.1509944905
+H  -2.1471115665  0.3900031454 -1.2776610071
+H  -1.5222757611 -0.6762464178  1.5313638313
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0499_s_+1.080_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0499_s_+1.080_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..05a0e898d8f533c09fa915d0629be05841633517
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0499_s_+1.080_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=3.108333 q_nh=2.094167 q_oh=1.014167
+C   1.5452486514  0.0971530491 -0.0641267822
+O   0.2820383441  0.2911504084 -0.6809337113
+C  -0.7977578015 -0.0472400900  0.0267427948
+O  -0.5871070438 -0.5205648113  1.2615107426
+N  -1.9944925555  0.0334554429 -0.3461014502
+H   1.6167650614  0.6630896850  0.8671873057
+H   2.2745580727  0.4577695018 -0.7843947914
+H   1.7127422464 -0.9604445289  0.1516281686
+H  -2.1405206430  0.3917858420 -1.2812090267
+H  -1.5395725454 -0.6906482336  1.5655093043
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0500_s_+1.080_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0500_s_+1.080_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c290304ad68e5ace10d6b33a2bfe8b9a821c15e5
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0500_s_+1.080_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=3.179167 q_nh=2.129583 q_oh=1.049583
+C   1.5430081961  0.0968626166 -0.0636631856
+O   0.2788093732  0.2899965262 -0.6785073986
+C  -0.8013985120 -0.0490120124  0.0306815290
+O  -0.5796626112 -0.5208230335  1.2629276286
+N  -1.9964837861  0.0343201505 -0.3485782287
+H   1.6159337152  0.6628318414  0.8676785827
+H   2.2704418617  0.4580524319 -0.7856103667
+H   1.7117355455 -0.9606453641  0.1522331198
+H  -2.1342299122  0.3934521860 -1.2844999517
+H  -1.5566066947 -0.7049830748  1.5995141858
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0501_s_+1.080_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0501_s_+1.080_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..66e82ecfcd199e8f8a44afac8a38da21ed3da81d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0501_s_+1.080_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=3.250000 q_nh=2.165000 q_oh=1.085000
+C   1.5409262282  0.0965915825 -0.0632280772
+O   0.2757845734  0.2889022586 -0.6761891542
+C  -0.8049142590 -0.0506917007  0.0344086840
+O  -0.5726678971 -0.5209810162  1.2640427781
+N  -1.9983935740  0.0351330667 -0.3509167481
+H   1.6152209224  0.6625889245  0.8681411560
+H   2.2666166208  0.4583149285 -0.7867473863
+H   1.7108516364 -0.9608279429  0.1528091911
+H  -2.1282683335  0.3950068438 -1.2875527182
+H  -1.5734110916 -0.7192603814  1.6333980974
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0502_s_+1.080_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0502_s_+1.080_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7ee238354d521c5bb5b8a5800e7983f5fcb457f8
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0502_s_+1.080_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=3.320833 q_nh=2.200417 q_oh=1.120417
+C   1.5390063008  0.0963373495 -0.0628144345
+O   0.2729731529  0.2878705269 -0.6739835556
+C  -0.8083041184 -0.0522804553  0.0379286567
+O  -0.5661440410 -0.5210444904  1.2648699126
+N  -2.0002089530  0.0358953199 -0.3531178615
+H   1.6146361489  0.6623605817  0.8685785879
+H   2.2630715444  0.4585580388 -0.7878101350
+H   1.7100990250 -0.9609937318  0.1533575943
+H  -2.1226640489  0.3964499317 -1.2903742960
+H  -1.5900292707 -0.7334924002  1.6671862420
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0503_s_+1.080_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0503_s_+1.080_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f021aaddaf751be7b356ea6ffb526dc20ca3c26d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0503_s_+1.080_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=3.391667 q_nh=2.235833 q_oh=1.155833
+C   1.5372587255  0.0960967620 -0.0624133591
+O   0.2703775055  0.2869054231 -0.6718989276
+C  -0.8115602513 -0.0537798258  0.0412477130
+O  -0.5601125970 -0.5210167668  1.2654167336
+N  -2.0019205807  0.0366079275 -0.3551827638
+H   1.6141888437  0.6621458679  0.8689953876
+H   2.2597944529  0.4587814870 -0.7887995295
+H   1.7094860261 -0.9611443981  0.1538805518
+H  -2.1174462803  0.3977810382 -1.2929704399
+H  -1.6064996049 -0.7476891567  1.7008987102
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0504_s_+1.080_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0504_s_+1.080_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e49dd073362d2020406bdb56802a6fd0632593f7
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0504_s_+1.080_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=3.462500 q_nh=2.271250 q_oh=1.191250
+C   1.5356788557  0.0958694463 -0.0620245534
+O   0.2679952422  0.2860074301 -0.6699387111
+C  -0.8146671536 -0.0551979707  0.0443878886
+O  -0.5545699741 -0.5209115938  1.2657170136
+N  -2.0035206231  0.0372744181 -0.3571185732
+H   1.6138637299  0.6619426242  0.8693949267
+H   2.2567571895  0.4589908010 -0.7897319364
+H   1.7089972008 -0.9612821154  0.1543821089
+H  -2.1125965504  0.3990079883 -1.2953578014
+H  -1.6228501600 -0.7618558274  1.7345452160
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0505_s_+1.080_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0505_s_+1.080_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5aafecde74c23ba0046f57d4b6ff264c7faa9040
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0505_s_+1.080_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=3.533333 q_nh=2.306667 q_oh=1.226667
+C   1.5342598657  0.0956546339 -0.0616470443
+O   0.2658129676  0.2851729879 -0.6680970411
+C  -0.8176201278 -0.0565419218  0.0473673599
+O  -0.5494977025 -0.5207404064  1.2658016712
+N  -2.0050138677  0.0378987847 -0.3589358273
+H   1.6136518095  0.6617479762  0.8697806760
+H   2.2539380812  0.4591891427 -0.7906172083
+H   1.7086231600 -0.9614081245  0.1548668783
+H  -2.1081001034  0.4001388266 -1.2975542942
+H  -1.6390969223 -0.7759936353  1.7681267057
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0506_s_+1.080_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0506_s_+1.080_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..eaa8baea20f4e9886eb74bd6b10e28e4f9edffa6
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0506_s_+1.080_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=3.604167 q_nh=2.342083 q_oh=1.262083
+C   1.5329976056  0.0954518778 -0.0612803966
+O   0.2638182397  0.2843961529 -0.6663619955
+C  -0.8204239821 -0.0578197974  0.0502056282
+O  -0.5448787397 -0.5205160918  1.2657052170
+N  -2.0064105659  0.0384849703 -0.3606455105
+H   1.6135518176  0.6615619425  0.8701536309
+H   2.2513148463  0.4593812097 -0.7914693540
+H   1.7083621824 -0.9615232815  0.1553357221
+H  -2.1039335781  0.4011822993 -1.2995785332
+H  -1.6552607740 -0.7901032890  1.8016425467
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0507_s_+1.080_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0507_s_+1.080_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..05a5bd1573c3daf2d94c49e540e83a5e99c3ce3c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0507_s_+1.080_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=3.675000 q_nh=2.377500 q_oh=1.297500
+C   1.5318907672  0.0952636372 -0.0609313831
+O   0.2619947573  0.2836675161 -0.6647141961
+C  -0.8230842075 -0.0590438122  0.0529325572
+O  -0.5407117480 -0.5202544831  1.2654683908
+N  -2.0077185593  0.0390367791 -0.3622579646
+H   1.6135734752  0.6613880729  0.8705064635
+H   2.2488706055  0.4595745426 -0.7923089653
+H   1.7082236761 -0.9616244554  0.1557813297
+H  -2.1000612534  0.4021475389 -1.3014482392
+H  -1.6713817919 -0.8041872065  1.8350943299
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0508_s_+1.080_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0508_s_+1.080_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7284fc466f248b46d8330f7d9147a8e495e3735d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0508_s_+1.080_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=3.745833 q_nh=2.412917 q_oh=1.332917
+C   1.5309346063  0.0950913360 -0.0606044071
+O   0.2603279844  0.2829797397 -0.6631385951
+C  -0.8256064078 -0.0602233567  0.0555710853
+O  -0.5369824036 -0.5199672195  1.2651229504
+N  -2.0089426639  0.0395576229 -0.3637821445
+H   1.6137174915  0.6612280976  0.8708345602
+H   2.2465906782  0.4597740617 -0.7931503365
+H   1.7082082332 -0.9617097409  0.1561997678
+H  -2.0964558797  0.4030420948 -1.3031783561
+H  -1.6874840905 -0.8182466852  1.8684819390
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0509_s_+1.080_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0509_s_+1.080_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5ecb72a2245daff3d865c77e794028baeab4a81f
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0509_s_+1.080_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=3.816667 q_nh=2.448333 q_oh=1.368333
+C   1.5301214205  0.0949350878 -0.0603008263
+O   0.2588047897  0.2823278290 -0.6616253071
+C  -0.8279950897 -0.0613655430  0.0581386529
+O  -0.5336666048 -0.5196614245  1.2646904783
+N  -2.0100848764  0.0400505998 -0.3652258583
+H   1.6139764010  0.6610815949  0.8711370932
+H   2.2444599968  0.4599826082 -0.7940028448
+H   1.7083083585 -0.9617789462  0.1565914067
+H  -2.0930968279  0.4038721590 -1.3047813383
+H  -1.7035771452 -0.8322821197  1.9018040785
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0510_s_+1.080_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0510_s_+1.080_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..41668b2434917fcd342d3acf9d125225254213d6
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0510_s_+1.080_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=3.887500 q_nh=2.483750 q_oh=1.403750
+C   1.5297184010  0.0951385993 -0.0608344005
+O   0.2569719287  0.2809489064 -0.6583204091
+C  -0.8311026632 -0.0629369771  0.0615458536
+O  -0.5312863752 -0.5197758464  1.2648130971
+N  -2.0101085874  0.0405348698 -0.3663387907
+H   1.6133685624  0.6616026811  0.8699645823
+H   2.2445653359  0.4601426411 -0.7948110620
+H   1.7077745066 -0.9613021101  0.1557302640
+H  -2.0891055193  0.4050281527 -1.3069253720
+H  -1.7204062222 -0.8464889512  1.9354595010
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0511_s_+1.080_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0511_s_+1.080_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b28900cf4cf34e2d8ca916360d04b69195d915cc
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0511_s_+1.080_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=3.958333 q_nh=2.519167 q_oh=1.439167
+C   1.5291459652  0.0950416285 -0.0606517756
+O   0.2556829707  0.2803258894 -0.6568375142
+C  -0.8331692362 -0.0640714534  0.0641444588
+O  -0.5287848106 -0.5194849875  1.2643222147
+N  -2.0108673079  0.0409838035 -0.3676218721
+H   1.6137201350  0.6614922195  0.8701284725
+H   2.2426810946  0.4603981902 -0.7957751767
+H   1.7079714496 -0.9612957571  0.1560118730
+H  -2.0860442078  0.4057719559 -1.3083439883
+H  -1.7365896338 -0.8604940847  1.9686807875
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0512_s_+1.080_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0512_s_+1.080_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a255f1c07c49e8de9e81dda0537afc5385d84ac4
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0512_s_+1.080_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=4.029167 q_nh=2.554583 q_oh=1.474583
+C   1.5286862348  0.0949695109 -0.0605195666
+O   0.2544871951  0.2797193827 -0.6553824844
+C  -0.8350839362 -0.0652070097  0.0667725505
+O  -0.5266331418 -0.5192059573  1.2638310810
+N  -2.0115060210  0.0414168827 -0.3688485342
+H   1.6141460093  0.6613970528  0.8702448708
+H   2.2408893572  0.4606816652 -0.7968064195
+H   1.7082445626 -0.9612634297  0.1562537596
+H  -2.0831148098  0.4064730800 -1.3096712239
+H  -1.7528207918 -0.8744771858  2.0018298670
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0513_s_+1.080_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0513_s_+1.080_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..747b93dac654c5b9f9133523d8d9aa8ac2537bfd
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0513_s_+1.080_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.080000 sigma=4.100000 q_nh=2.590000 q_oh=1.510000
+C   1.5283286871  0.0949254686 -0.0604478349
+O   0.2533696372  0.2791263703 -0.6539531286
+C  -0.8368324737 -0.0663582785  0.0694700041
+O  -0.5248156989 -0.5189480866  1.2633677408
+N  -2.0120061517  0.0418375961 -0.3700247927
+H   1.6146316528  0.6613184395  0.8703052910
+H   2.2391696068  0.4609996352 -0.7979240168
+H   1.7085801043 -0.9612016974  0.1564497962
+H  -2.0802772635  0.4071372200 -1.3109151086
+H  -1.7691245085 -0.8884400269  2.0349060045
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0514_s_+1.200_sig_2.967.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0514_s_+1.200_sig_2.967.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6f83ceb9c0a990a01c32840fe1a82be364fd3777
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0514_s_+1.200_sig_2.967.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.200000 sigma=2.966667 q_nh=2.083333 q_oh=0.883333
+C   1.5482973270  0.0976577701 -0.0650336978
+O   0.2858389005  0.2922438222 -0.6832146119
+C  -0.7941864698 -0.0452461601  0.0223096384
+O  -0.5946059653 -0.5211372737  1.2624155174
+N  -1.9914004856  0.0325106379 -0.3431276687
+H   1.6188672351  0.6635185200  0.8661199665
+H   2.2789952661  0.4577368847 -0.7839305209
+H   1.7149496303 -0.9598616628  0.1506068155
+H  -2.1466272091  0.3897997289 -1.2770469174
+H  -1.4218933073 -0.6713267452  1.5331858152
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0515_s_+1.200_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0515_s_+1.200_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2f20baa681dcd41faf8560e0a76d4dc8b9d4346c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0515_s_+1.200_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.200000 sigma=3.037500 q_nh=2.118750 q_oh=0.918750
+C   1.5457551929  0.0973388349 -0.0645343352
+O   0.2821489470  0.2909316473 -0.6804837252
+C  -0.7981335620 -0.0472229480  0.0267180799
+O  -0.5858369182 -0.5216479139  1.2646179940
+N  -1.9935908575  0.0334748492 -0.3458676175
+H   1.6179150029  0.6632435348  0.8666341289
+H   2.2742409613  0.4580836265 -0.7853803235
+H   1.7137984805 -0.9600725277  0.1512486014
+H  -2.1395206665  0.3916961734 -1.2808112451
+H  -1.4374159929 -0.6858328201  1.5678637008
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0516_s_+1.200_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0516_s_+1.200_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0e8b4cf4a7d53cd149a07d1461e5f667a32f9655
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0516_s_+1.200_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.200000 sigma=3.108333 q_nh=2.154167 q_oh=0.954167
+C   1.5433816474  0.0970460713 -0.0640792028
+O   0.2786870674  0.2896950950 -0.6779003336
+C  -0.8019040445 -0.0490945340  0.0308876050
+O  -0.5775438002 -0.5220340047  1.2664489907
+N  -1.9956726060  0.0343795180 -0.3484459843
+H   1.6170467439  0.6629851222  0.8671130736
+H   2.2698132531  0.4584083742 -0.7867421149
+H   1.7127380759 -0.9602647624  0.1518584277
+H  -2.1327417863  0.3934609341 -1.2842817434
+H  -1.4526411954 -0.7002736273  1.6024091276
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0517_s_+1.200_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0517_s_+1.200_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3e030b6c34aec82489f3f584378101c4853723e3
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0517_s_+1.200_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.200000 sigma=3.179167 q_nh=2.189583 q_oh=0.989583
+C   1.5411710040  0.0967741691 -0.0636555819
+O   0.2754444798  0.2885253884 -0.6754413722
+C  -0.8055269455 -0.0508646636  0.0348245339
+O  -0.5697210977 -0.5222993294  1.2679214270
+N  -1.9976603663  0.0352261094 -0.3508685698
+H   1.6162789663  0.6627423450  0.8675648735
+H   2.2656996819  0.4587102850 -0.7880155653
+H   1.7117841905 -0.9604418942  0.1524406691
+H  -2.1263165880  0.3951002335 -1.2874807740
+H  -1.4675930152 -0.7146567161  1.6368385304
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0518_s_+1.200_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0518_s_+1.200_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e8db79d64907a30b92ab50de8e9f00c6ca81b689
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0518_s_+1.200_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.200000 sigma=3.250000 q_nh=2.225000 q_oh=1.025000
+C   1.5391252820  0.0965193170 -0.0632536323
+O   0.2724305143  0.2874233564 -0.6731058773
+C  -0.8090101144 -0.0525328046  0.0385273697
+O  -0.5623864727 -0.5224500742  1.2690511585
+N  -1.9995538938  0.0360150400 -0.3531362953
+H   1.6156244794  0.6625138536  0.8679941708
+H   2.2618885262  0.4589891955 -0.7892018672
+H   1.7109488066 -0.9606051608  0.1529974572
+H  -2.1202747755  0.3966151266 -1.2904182761
+H  -1.4823100055 -0.7289938797  1.6711771962
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0519_s_+1.200_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0519_s_+1.200_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..76e1c8120d2366d6ea422b0ec904e8fd820a8f18
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0519_s_+1.200_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.200000 sigma=3.320833 q_nh=2.260417 q_oh=1.060417
+C   1.5372550937  0.0962771764 -0.0628614433
+O   0.2696459888  0.2863920398 -0.6708989573
+C  -0.8123565582 -0.0540994944  0.0419986974
+O  -0.5555633850 -0.5224879848  1.2698428658
+N  -2.0013522196  0.0367470523 -0.3552512019
+H   1.6151017879  0.6622985207  0.8684071660
+H   2.2583716557  0.4592430362 -0.7902968842
+H   1.7102491533 -0.9607565215  0.1535315755
+H  -2.1146550038  0.3980052462 -1.2931022597
+H  -1.4968273031 -0.7432950855  1.7054458590
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0520_s_+1.200_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0520_s_+1.200_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dd045cf9b5fa8eb27a8ef9a64274eeb637e8e44d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0520_s_+1.200_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.200000 sigma=3.391667 q_nh=2.295833 q_oh=1.095833
+C   1.5355575629  0.0960470002 -0.0624776316
+O   0.2670907801  0.2854328043 -0.6688255221
+C  -0.8155563426 -0.0555728252  0.0452598957
+O  -0.5492580973 -0.5224273968  1.2703314772
+N  -2.0030492897  0.0374253143 -0.3572199533
+H   1.6147041673  0.6620951531  0.8688071588
+H   2.2551230594  0.4594767955 -0.7913153369
+H   1.7096781390 -0.9608980933  0.1540457531
+H  -2.1094442720  0.3992787176 -1.2955516192
+H  -1.5111789148 -0.7575674932  1.7396588366
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0521_s_+1.200_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0521_s_+1.200_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c8d76a56157cda69499786716c79bf9b1321d194
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0521_s_+1.200_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.200000 sigma=3.462500 q_nh=2.331250 q_oh=1.131250
+C   1.5340288496  0.0958276627 -0.0620999954
+O   0.2647559671  0.2845447276 -0.6668854508
+C  -0.8186059048 -0.0569600807  0.0483297373
+O  -0.5434634653 -0.5222821329  1.2705527668
+N  -2.0046487472  0.0380537232 -0.3590527842
+H   1.6144290902  0.6619020485  0.8691977366
+H   2.2521182893  0.4596935690 -0.7922672741
+H   1.7092323942 -0.9610313963  0.1545433870
+H  -2.1046291114  0.4004438529 -1.2977857262
+H  -1.5253906532 -0.7718143370  1.7738213225
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0522_s_+1.200_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0522_s_+1.200_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2967b47a2ac9958fddb454ca4ccad3053b2eada4
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0522_s_+1.200_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.200000 sigma=3.533333 q_nh=2.366667 q_oh=1.166667
+C   1.5326637793  0.0956182347 -0.0617269829
+O   0.2626289851  0.2837233466 -0.6650702771
+C  -0.8215113277 -0.0582684517  0.0512251572
+O  -0.5381563709 -0.5220668031  1.2705466141
+N  -2.0061614326  0.0386369783 -0.3607627171
+H   1.6142735940  0.6617180081  0.8695814940
+H   2.2493382802  0.4598963196 -0.7931618334
+H   1.7089084561 -0.9611576815  0.1550272330
+H  -2.1001961714  0.4015103472 -1.2998271698
+H  -1.5394800129 -0.7860357310  1.8079314670
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0523_s_+1.200_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0523_s_+1.200_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..49153cb1257ec0c1e79ffaa9011d6954b867bfe4
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0523_s_+1.200_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.200000 sigma=3.604167 q_nh=2.402083 q_oh=1.202083
+C   1.5314546245  0.0954175341 -0.0613565537
+O   0.2606938579  0.2829628837 -0.6633681944
+C  -0.8242780633 -0.0595032693  0.0539588414
+O  -0.5333126250 -0.5217910786  1.2703405680
+N  -2.0075978708  0.0391791410 -0.3623614842
+H   1.6142353967  0.6615411183  0.8699612505
+H   2.2467661962  0.4600862996 -0.7940041039
+H   1.7087033757 -0.9612777010  0.1555007974
+H  -2.0961331865  0.4024861406 -1.3016942550
+H  -1.5534577254 -0.8002312959  1.8419867521
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0524_s_+1.200_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0524_s_+1.200_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3fe0c068795d992aafea78990754b7766d4b3579
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0524_s_+1.200_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.200000 sigma=3.675000 q_nh=2.437500 q_oh=1.237500
+C   1.5303951875  0.0952249395 -0.0609878709
+O   0.2589366684  0.2822560927 -0.6617634084
+C  -0.8269170486 -0.0606699138  0.0565425632
+O  -0.5289058553 -0.5214642674  1.2699612520
+N  -2.0089666688  0.0396841887 -0.3638599875
+H   1.6143099521  0.6613705699  0.8703381638
+H   2.2443907816  0.4602656246 -0.7948008887
+H   1.7086125090 -0.9613920475  0.1559659730
+H  -2.0924276168  0.4033793696 -1.3034055550
+H  -1.5673325483 -0.8144006399  1.8759847952
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0525_s_+1.200_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0525_s_+1.200_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fe776e0b065a43c111187d4fe432c09b753a5205
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0525_s_+1.200_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.200000 sigma=3.745833 q_nh=2.472917 q_oh=1.272917
+C   1.5297852564  0.0953926870 -0.0614521214
+O   0.2568853649  0.2807130238 -0.6580914207
+C  -0.8303232764 -0.0622527178  0.0599214253
+O  -0.5253972698 -0.5215424950  1.2700999347
+N  -2.0093317001  0.0402076546 -0.3651079108
+H   1.6134917609  0.6618416476  0.8691950661
+H   2.2442674101  0.4604226842 -0.7956236985
+H   1.7078603534 -0.9609138935  0.1551772801
+H  -2.0880558166  0.4046083654 -1.3056682759
+H  -1.5818463770 -0.8287360982  1.9103063188
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0526_s_+1.200_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0526_s_+1.200_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1c7a7b451641bf155a239e79e802455989df6994
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0526_s_+1.200_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.200000 sigma=3.816667 q_nh=2.508333 q_oh=1.308333
+C   1.5289993835  0.0952429956 -0.0611573468
+O   0.2554504348  0.2800725475 -0.6565873676
+C  -0.8326777821 -0.0633433235  0.0623559579
+O  -0.5219140592 -0.5211743712  1.2695009548
+N  -2.0103694588  0.0406478328 -0.3664037249
+H   1.6136984619  0.6616993115  0.8694746827
+H   2.2422387795  0.4606101988 -0.7964191712
+H   1.7079060031 -0.9609711666  0.1555606037
+H  -2.0848704116  0.4053803303 -1.3071417955
+H  -1.5956690171 -0.8428836860  1.9442524040
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0527_s_+1.200_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0527_s_+1.200_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9e7d513aa5f2853b3ebe78dd9967356dd2bbf23a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0527_s_+1.200_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.200000 sigma=3.887500 q_nh=2.543750 q_oh=1.343750
+C   1.5283484354  0.0951088225 -0.0608856235
+O   0.2541518288  0.2794610193 -0.6551302632
+C  -0.8349147059 -0.0643975732  0.0647185605
+O  -0.5188325703 -0.5207947092  1.2688324070
+N  -2.0113340626  0.0410624017 -0.3676263575
+H   1.6140135673  0.6615677131  0.8697312837
+H   2.2403500446  0.4608081347 -0.7972289589
+H   1.7080607852 -0.9610127931  0.1559210105
+H  -2.0819276557  0.4060957417 -1.3085065534
+H  -1.6094746625 -0.8570105532  1.9781439009
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0528_s_+1.200_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0528_s_+1.200_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..169683336d83ab4c356d380a9416f742492d3a80
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0528_s_+1.200_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.200000 sigma=3.958333 q_nh=2.579167 q_oh=1.379167
+C   1.5278275617  0.0949914546 -0.0606408889
+O   0.2529788239  0.2788752895 -0.6537143196
+C  -0.8370299477 -0.0654218665  0.0670261084
+O  -0.5161360171 -0.5204087723  1.2681101846
+N  -2.0122191997  0.0414539613 -0.3687811011
+H   1.6144281089  0.6614474822  0.8699619557
+H   2.2385930887  0.4610194561 -0.7980624465
+H   1.7083160270 -0.9610379767  0.1562569718
+H  -2.0792120004  0.4067581920 -1.3097691040
+H  -1.6232753385 -0.8711185127  2.0119824152
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0529_s_+1.200_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0529_s_+1.200_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d5c94ac2cb4953902abaf1c8e8d2c4de83382d55
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0529_s_+1.200_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.200000 sigma=4.029167 q_nh=2.614583 q_oh=1.414583
+C   1.5274296647  0.0948925001 -0.0604282909
+O   0.2519206465  0.2783114341 -0.6523327466
+C  -0.8390202621 -0.0664253507  0.0693025659
+O  -0.5138094618 -0.5200232670  1.2673541745
+N  -2.0130165335  0.0418253610 -0.3698735621
+H   1.6149359612  0.6613395267  0.8701608535
+H   2.2369526768  0.4612477276 -0.7989314787
+H   1.7086656320 -0.9610438080  0.1565646884
+H  -2.0766985552  0.4073729418 -1.3109388537
+H  -1.6370881227 -0.8852095590  2.0457692494
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0530_s_+1.200_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0530_s_+1.200_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..aec9f82a44510e8b3ccd54c0d6015e7daa505dc5
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0530_s_+1.200_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.200000 sigma=4.100000 q_nh=2.650000 q_oh=1.450000
+C   1.5271474388  0.0948146189 -0.0602558428
+O   0.2509650573  0.2777653857 -0.6509790776
+C  -0.8408775952 -0.0674193355  0.0715782207
+O  -0.5118405849 -0.5196457454  1.2665866303
+N  -2.0137124382  0.0421797585 -0.3709093986
+H   1.6155280479  0.6612456148  0.8703198862
+H   2.2354139256  0.4614979680 -0.7998513975
+H   1.7091009506 -0.9610268389  0.1568382286
+H  -2.0743565575  0.4079449084 -1.3120234475
+H  -1.6509348249 -0.8992860683  2.0795057761
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0531_s_+1.320_sig_3.037.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0531_s_+1.320_sig_3.037.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0a2e9ba4767ddea500de88ed383375ee61b7c45e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0531_s_+1.320_sig_3.037.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.320000 sigma=3.037500 q_nh=2.178750 q_oh=0.858750
+C   1.5437737795  0.0973585697 -0.0648256173
+O   0.2783865176  0.2893340577 -0.6771987885
+C  -0.8022338250 -0.0495503780  0.0320511737
+O  -0.5752297133 -0.5233691028  1.2703170560
+N  -1.9947724349  0.0345488908 -0.3485888153
+H   1.6181248776  0.6633154881  0.8662214288
+H   2.2691218354  0.4589240614 -0.7883115042
+H   1.7137123208 -0.9597853841  0.1511671857
+H  -2.1301473747  0.3936865983 -1.2844301225
+H  -1.3493281670 -0.6938086084  1.6007312226
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0532_s_+1.320_sig_3.108.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0532_s_+1.320_sig_3.108.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..aee6763c36427c6ec8361525d203f5ff6795b60c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0532_s_+1.320_sig_3.108.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.320000 sigma=3.108333 q_nh=2.214167 q_oh=0.894167
+C   1.5414458266  0.0971027876 -0.0644544942
+O   0.2748815837  0.2880641322 -0.6745442572
+C  -0.8059794745 -0.0514344068  0.0362538308
+O  -0.5664594676 -0.5237834027  1.2722621459
+N  -1.9968378826  0.0354416106 -0.3511263628
+H   1.6173247379  0.6630864065  0.8666170881
+H   2.2646961281  0.4592923755 -0.7897981033
+H   1.7127084420 -0.9599333398  0.1517198263
+H  -2.1231045984  0.3954324275 -1.2878072387
+H  -1.3623979635 -0.7082397639  1.6355688885
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0533_s_+1.320_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0533_s_+1.320_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d9edfedb788dc4d0d5b58df39667e4c8e5b2ac6e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0533_s_+1.320_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.320000 sigma=3.179167 q_nh=2.249583 q_oh=0.929583
+C   1.5392932438  0.0968642220 -0.0641039743
+O   0.2716274354  0.2868730246 -0.6720356157
+C  -0.8095691250 -0.0532028045  0.0401906516
+O  -0.5582106651 -0.5240589432  1.2737986340
+N  -1.9987961149  0.0362681390 -0.3534864887
+H   1.6166356616  0.6628741125  0.8669914960
+H   2.2606042291  0.4596315293 -0.7911786743
+H   1.7118213783 -0.9600701280  0.1522461289
+H  -2.1165008004  0.3970341957 -1.2908811503
+H  -1.3751933476 -0.7226278135  1.6703271625
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0534_s_+1.320_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0534_s_+1.320_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a62fc956b9c6bc426b02a2291010e6e416a3d188
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0534_s_+1.320_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.320000 sigma=3.250000 q_nh=2.285000 q_oh=0.965000
+C   1.5373137505  0.0966393020 -0.0637654789
+O   0.2686271093  0.2857637743 -0.6696803259
+C  -0.8129980391 -0.0548593104  0.0438719039
+O  -0.5505016103 -0.5242043976  1.2749470970
+N  -2.0006438152  0.0370297267 -0.3556716555
+H   1.6160588201  0.6626759451  0.8673524382
+H   2.2568230804  0.4599431375 -0.7924590572
+H   1.7110520879 -0.9601992453  0.1527515862
+H  -2.1103448291  0.3984972964 -1.2936683234
+H  -1.3877470304 -0.7369830548  1.7050288910
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0535_s_+1.320_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0535_s_+1.320_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0e9be3b5d150910e3229eb555d9913ccdde9bd93
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0535_s_+1.320_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.320000 sigma=3.320833 q_nh=2.320417 q_oh=1.000417
+C   1.5355143242  0.0964234819 -0.0634271497
+O   0.2658765443  0.2847391829 -0.6674849477
+C  -0.8162671624 -0.0564071730  0.0473067705
+O  -0.5433453491 -0.5242255835  1.2757233289
+N  -2.0023902429  0.0377284023 -0.3576884940
+H   1.6156062716  0.6624887751  0.8677090024
+H   2.2533362519  0.4602258183 -0.7936367288
+H   1.7104116729 -0.9603238566  0.1532423731
+H  -2.1046611961  0.3998251385 -1.2961834240
+H  -1.4000858745 -0.7513113058  1.7396858854
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0536_s_+1.320_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0536_s_+1.320_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dd32e11ea9a235b3c0cc003e95340ce2d0e859f8
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0536_s_+1.320_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.320000 sigma=3.391667 q_nh=2.355833 q_oh=1.035833
+C   1.5338874933  0.0962156281 -0.0630872473
+O   0.2633667694  0.2837968284 -0.6654465673
+C  -0.8193760412 -0.0578556232  0.0505179639
+O  -0.5367324571 -0.5241394907  1.2761711434
+N  -2.0040442123  0.0383685289 -0.3595488752
+H   1.6152724148  0.6623104945  0.8680660907
+H   2.2501155015  0.4604842600 -0.7947254276
+H   1.7098942636 -0.9604464924  0.1537229534
+H  -2.0994263984  0.4010295290 -1.2984527495
+H  -1.4122351863 -0.7656153120  1.7743027459
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0537_s_+1.320_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0537_s_+1.320_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8ff690337cb3dadcf27d239a20612ed686fd93e2
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0537_s_+1.320_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.320000 sigma=3.462500 q_nh=2.391250 q_oh=1.071250
+C   1.5324288687  0.0960140750 -0.0627422943
+O   0.2610842260  0.2829316263 -0.6635550507
+C  -0.8223326313 -0.0592120693  0.0535230213
+O  -0.5306463742 -0.5239603296  1.2763292069
+N  -2.0056204853  0.0389549765 -0.3612670586
+H   1.6150595555  0.6621399349  0.8684277328
+H   2.2471405576  0.4607209143 -0.7957329278
+H   1.7095014637 -0.9605689835  0.1541964137
+H  -2.0946281265  0.4021205448 -1.3005005040
+H  -1.4242154971 -0.7798953036  1.8088778659
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0538_s_+1.320_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0538_s_+1.320_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..e6308553202e750418f5b710f3940f62298d5796
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0538_s_+1.320_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.320000 sigma=3.533333 q_nh=2.426667 q_oh=1.106667
+C   1.5311309557  0.0958183521 -0.0623921709
+O   0.2590124700  0.2821349690 -0.6617921265
+C  -0.8251537457 -0.0604851634  0.0563409286
+O  -0.5250600299 -0.5237034579  1.2762397971
+N  -2.0071328061  0.0394930022 -0.3628580025
+H   1.6149679544  0.6619762770  0.8687931933
+H   2.2443948453  0.4609385052 -0.7966677941
+H   1.7092330268 -0.9606902411  0.1546631417
+H  -2.0902455436  0.4031103843 -1.3023542997
+H  -1.4360433399 -0.7941504161  1.8434072881
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0539_s_+1.320_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0539_s_+1.320_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..feff00f41c7a4ce633d9a1db6bf1907d002e9f9a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0539_s_+1.320_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.320000 sigma=3.604167 q_nh=2.462083 q_oh=1.142083
+C   1.5303220421  0.0960018003 -0.0629172529
+O   0.2566493922  0.2803713333 -0.6576395507
+C  -0.8287200648 -0.0622070790  0.0600388323
+O  -0.5204435072 -0.5238539024  1.2766615914
+N  -2.0076117505  0.0400842018 -0.3642774739
+H   1.6139686985  0.6624335949  0.8675398293
+H   2.2438736727  0.4611820329 -0.7977671850
+H   1.7082860139 -0.9601377738  0.1538388101
+H  -2.0851079293  0.4044617450 -1.3047989408
+H  -1.4485295863 -0.8085845644  1.8782752715
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0540_s_+1.320_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0540_s_+1.320_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0c7166c228f74d65344a8e7641ce354b12885cb7
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0540_s_+1.320_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.320000 sigma=3.675000 q_nh=2.497500 q_oh=1.177500
+C   1.5293055828  0.0958407641 -0.0626185394
+O   0.2549565017  0.2796722657 -0.6560408718
+C  -0.8312515913 -0.0633658116  0.0626116286
+O  -0.5158695477 -0.5235015326  1.2762023056
+N  -2.0087938476  0.0405393971 -0.3656240138
+H   1.6140047959  0.6622902664  0.8678327685
+H   2.2415515119  0.4613792692 -0.7986180729
+H   1.7081522713 -0.9602133977  0.1542424185
+H  -2.0814079595  0.4052982855 -1.3063582082
+H  -1.4601605201 -0.8228194250  1.9127787807
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0541_s_+1.320_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0541_s_+1.320_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7f288330eaa1fe246f2bc958cf554e5bbbb3e37d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0541_s_+1.320_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.320000 sigma=3.745833 q_nh=2.532917 q_oh=1.212917
+C   1.5284271023  0.0956863453 -0.0623194795
+O   0.2534268937  0.2790185956 -0.6545222212
+C  -0.8336716705 -0.0644617968  0.0650445461
+O  -0.5117094761 -0.5231067305  1.2755932106
+N  -2.0099234256  0.0409609087 -0.3668815561
+H   1.6141394328  0.6621486878  0.8681303712
+H   2.2394087324  0.4615685683 -0.7994296996
+H   1.7081187990 -0.9602868147  0.1546460325
+H  -2.0780540175  0.4060622760 -1.3077839167
+H  -1.4716735647 -0.8370269831  1.9472254492
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0542_s_+1.320_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0542_s_+1.320_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2c71c5024082dfaad8d062c89453664b4502bddc
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0542_s_+1.320_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.320000 sigma=3.816667 q_nh=2.568333 q_oh=1.248333
+C   1.5276823146  0.0955382626 -0.0620198237
+O   0.2520519848  0.2784055603 -0.6530730695
+C  -0.8359865959 -0.0654989644  0.0673466194
+O  -0.5079488942 -0.5226754782  1.2748510427
+N  -2.0110022135  0.0413514563 -0.3680570473
+H   1.6143725357  0.6620084086  0.8684311975
+H   2.2374354487  0.4617511001 -0.8002069947
+H   1.7081851330 -0.9603565722  0.1550495467
+H  -2.0750363718  0.4067591517 -1.3090882898
+H  -1.4830810777 -0.8512089566  1.9816176869
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0543_s_+1.320_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0543_s_+1.320_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..71db0ec91bf272fa30b73d1b453dd8073e9d0497
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0543_s_+1.320_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.320000 sigma=3.887500 q_nh=2.603750 q_oh=1.283750
+C   1.5270726649  0.0953992807 -0.0617266262
+O   0.2508235337  0.2778264376 -0.6516787659
+C  -0.8381996703 -0.0664862520  0.0695397940
+O  -0.5045940166 -0.5222194461  1.2740043572
+N  -2.0120274995  0.0417136029 -0.3691562890
+H   1.6147117844  0.6618736769  0.8687254155
+H   2.2356206735  0.4619331852 -0.8009677995
+H   1.7083587668 -0.9604183121  0.1554436411
+H  -2.0723243897  0.4073951696 -1.3102825425
+H  -1.4944213111 -0.8653702825  2.0159635832
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0544_s_+1.320_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0544_s_+1.320_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4afb2aa004f92e346d570633271a9e2907aa1099
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0544_s_+1.320_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.320000 sigma=3.958333 q_nh=2.639167 q_oh=1.319167
+C   1.5265987595  0.0952727205 -0.0614485403
+O   0.2497334116  0.2772755123 -0.6503277772
+C  -0.8403110168 -0.0674329402  0.0716472479
+O  -0.5016501248 -0.5217503698  1.2730826483
+N  -2.0129932507  0.0420498438 -0.3701840092
+H   1.6151641443  0.6617490564  0.8690028869
+H   2.2339539673  0.4621215733 -0.8017307508
+H   1.7086467624 -0.9604678161  0.1558186149
+H  -2.0698880651  0.4079761281 -1.3113768365
+H  -1.5057328739 -0.8795161243  2.0502712949
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0545_s_+1.320_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0545_s_+1.320_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..35659ec9770df3c617759a39890192a9a714b1ca
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0545_s_+1.320_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.320000 sigma=4.029167 q_nh=2.674583 q_oh=1.354583
+C   1.5262540912  0.0951597899 -0.0611893828
+O   0.2487730964  0.2767493962 -0.6490136254
+C  -0.8423191632 -0.0683449144  0.0736842937
+O  -0.4991019953 -0.5212737366  1.2721018479
+N  -2.0138937650  0.0423624143 -0.3711448840
+H   1.6157235740  0.6616349604  0.8692584988
+H   2.2324243654  0.4623181594 -0.8025032880
+H   1.7090429250 -0.9605021800  0.1561716039
+H  -2.0677081997  0.4085063076 -1.3123788220
+H  -1.5170274626 -0.8936484562  2.0845431184
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0546_s_+1.320_sig_4.100.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0546_s_+1.320_sig_4.100.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..39cba0405bc89cad6a4b0d8dce3fccc56449a385
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0546_s_+1.320_sig_4.100.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.320000 sigma=4.100000 q_nh=2.710000 q_oh=1.390000
+C   1.5260339524  0.0950616237 -0.0609527068
+O   0.2479344516  0.2762457076 -0.6477324543
+C  -0.8442193886 -0.0692288121  0.0756684108
+O  -0.4969335524 -0.5207948680  1.2710780345
+N  -2.0147217567  0.0426540709 -0.3720442358
+H   1.6163828134  0.6615317501  0.8694895357
+H   2.2310194454  0.4625262895 -0.8032961833
+H   1.7095399986 -0.9605203712  0.1565014735
+H  -2.0657675380  0.4089896736 -1.3132958185
+H  -1.5283170944 -0.9077689646  2.1187802452
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0547_s_+1.440_sig_3.179.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0547_s_+1.440_sig_3.179.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9edfd33db04fb7c6db850c1e9b949d01c0b019ea
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0547_s_+1.440_sig_3.179.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.440000 sigma=3.179167 q_nh=2.309583 q_oh=0.869583
+C   1.5374575760  0.0972085698 -0.0651910132
+O   0.2674644730  0.2851020874 -0.6684381816
+C  -0.8134309463 -0.0559951144  0.0467103642
+O  -0.5449542971 -0.5260667332  1.2804825975
+N  -1.9997649534  0.0374070238 -0.3563047907
+H   1.6169882907  0.6633532964  0.8657530792
+H   2.2552811495  0.4608775879 -0.7952687032
+H   1.7118343547 -0.9594758341  0.1514422926
+H  -2.1043216621  0.3992254784 -1.2945543449
+H  -1.2792343121 -0.7288492273  1.6998717881
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0548_s_+1.440_sig_3.250.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0548_s_+1.440_sig_3.250.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..15be8a2b3587ef8acb26a684c441d24af2e1eb88
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0548_s_+1.440_sig_3.250.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.440000 sigma=3.250000 q_nh=2.345000 q_oh=0.905000
+C   1.5355929829  0.0970285942 -0.0649474769
+O   0.2645100794  0.2840104328 -0.6661177471
+C  -0.8167422352 -0.0576302121  0.0503544939
+O  -0.5368619322 -0.5262039441  1.2816371638
+N  -2.0015378725  0.0381310423 -0.3583776897
+H   1.6165138985  0.6632056724  0.8660131640
+H   2.2515354460  0.4612425621 -0.7966998628
+H   1.7111536491 -0.9595603517  0.1518624577
+H  -2.0980231028  0.4006125190 -1.2971267192
+H  -1.2895467018 -0.7431855186  1.7348585600
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0549_s_+1.440_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0549_s_+1.440_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0836bad4c27e7a4a8ac3efccd2114155dd264090
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0549_s_+1.440_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.440000 sigma=3.320833 q_nh=2.380417 q_oh=0.940417
+C   1.5339035583  0.0968526259 -0.0646918774
+O   0.2618176146  0.2830175709 -0.6639907213
+C  -0.8198801029 -0.0591519493  0.0537421486
+O  -0.5293405854 -0.5262150251  1.2824128610
+N  -2.0032280268  0.0387876647 -0.3602742410
+H   1.6161602756  0.6630670275  0.8662871621
+H   2.2480728250  0.4615741827 -0.7980159011
+H   1.7105981967 -0.9596518799  0.1522800438
+H  -2.0922380495  0.4018585607 -1.2994190659
+H  -1.2996242128 -0.7574969887  1.7698093050
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0550_s_+1.440_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0550_s_+1.440_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8771a06ee5264db755c5f344b2c0f7c3980ad0b7
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0550_s_+1.440_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.440000 sigma=3.391667 q_nh=2.415833 q_oh=0.975833
+C   1.5327877096  0.0970542241 -0.0652983112
+O   0.2588727740  0.2809677739 -0.6592510568
+C  -0.8237272273 -0.0611271694  0.0580370526
+O  -0.5228838126 -0.5265881702  1.2836020869
+N  -2.0039859826  0.0395295429 -0.3620854593
+H   1.6150205230  0.6635218529  0.8649319913
+H   2.2467808115  0.4619772431 -0.7996203481
+H   1.7094798881 -0.9590354244  0.1514263905
+H  -2.0857734742  0.4034545931 -1.3022816500
+H  -1.3103493570 -0.7719875078  1.8050691289
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0551_s_+1.440_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0551_s_+1.440_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..2972f72018a8b70432863836079147e1e2f3cfdb
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0551_s_+1.440_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.440000 sigma=3.462500 q_nh=2.451250 q_oh=1.011250
+C   1.5313996350  0.0969094480 -0.0650816786
+O   0.2566486260  0.2801156758 -0.6573767921
+C  -0.8265201630 -0.0624882489  0.0610719974
+O  -0.5165475515 -0.5264178208  1.2837662033
+N  -2.0053050082  0.0400704621 -0.3636518519
+H   1.6147992879  0.6634059210  0.8651408013
+H   2.2438484886  0.4622583030 -0.8007658576
+H   1.7090685419 -0.9590866517  0.1517811013
+H  -2.0808655251  0.4044863622 -1.3041534636
+H  -1.3200787899 -0.7862857399  1.8400330241
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0552_s_+1.440_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0552_s_+1.440_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d11e7374f7c5e7cf2fa27e73e79de19063eb780a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0552_s_+1.440_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.440000 sigma=3.533333 q_nh=2.486667 q_oh=1.046667
+C   1.5301605061  0.0967688939 -0.0648575754
+O   0.2546236047  0.2793285336 -0.6556252509
+C  -0.8291787647 -0.0637683352  0.0639244832
+O  -0.5106992444 -0.5261696847  1.2836828341
+N  -2.0065685335  0.0405630855 -0.3650928788
+H   1.6146719006  0.6632905677  0.8653674154
+H   2.2411355341  0.4625224371 -0.8018411808
+H   1.7087558020 -0.9591448260  0.1521426421
+H  -2.0763737066  0.4054201542 -1.3058377275
+H  -1.3296205076 -0.8005548925  1.8749457482
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0553_s_+1.440_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0553_s_+1.440_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4ffbc7812fb09cd4b5fbacd9446eb29b2e43282a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0553_s_+1.440_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.440000 sigma=3.604167 q_nh=2.522083 q_oh=1.082083
+C   1.5290668851  0.0966321239 -0.0646253295
+O   0.2527865275  0.2785990093 -0.6539797003
+C  -0.8317171094 -0.0649731465  0.0666068246
+O  -0.5053243281 -0.5258535930  1.2833786390
+N  -2.0077843704  0.0410113324 -0.3664194805
+H   1.6146416679  0.6631756135  0.8656095461
+H   2.2386321642  0.4627710143 -0.8028514991
+H   1.7085444268 -0.9592078571  0.1525098279
+H  -2.0722846842  0.4062643587 -1.3073538117
+H  -1.3389920611 -0.8147963046  1.9098086516
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0554_s_+1.440_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0554_s_+1.440_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..96a712e0273a622a6b1871a86a061ef269888b75
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0554_s_+1.440_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.440000 sigma=3.675000 q_nh=2.557500 q_oh=1.117500
+C   1.5281163311  0.0964988702 -0.0643845921
+O   0.2511275504  0.2779210500 -0.6524265607
+C  -0.8341465542 -0.0661076520  0.0691296694
+O  -0.5004073785 -0.5254786949  1.2828786428
+N  -2.0089579593  0.0414189553 -0.3676416124
+H   1.6147118268  0.6630614749  0.8658655572
+H   2.2363295495  0.4630057029 -0.8038025015
+H   1.7084371530 -0.9592745424  0.1528816300
+H  -2.0685883415  0.4070265000 -1.3087193484
+H  -1.3482094030 -0.8290113395  1.9446232394
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0555_s_+1.440_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0555_s_+1.440_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..099b732d4839e9a6893fd13a95530a358a81a08c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0555_s_+1.440_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.440000 sigma=3.745833 q_nh=2.592917 q_oh=1.152917
+C   1.5273051730  0.0963688794 -0.0641350573
+O   0.2496375059  0.2772890434 -0.6509527126
+C  -0.8364770480 -0.0671761995  0.0715025432
+O  -0.4959326901 -0.5250531421  1.2822049331
+N  -2.0100931635  0.0417893127 -0.3687684781
+H   1.6148833287  0.6629481796  0.8661327823
+H   2.2342182357  0.4632273277 -0.8046984342
+H   1.7084341241 -0.9593427841  0.1532567614
+H  -2.0652721281  0.4077133704 -1.3099497130
+H  -1.3572865388 -0.8432012489  1.9793908264
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0556_s_+1.440_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0556_s_+1.440_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ee66815a80786df7bf4b9337ce4bb1efcddf85a4
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0556_s_+1.440_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.440000 sigma=3.816667 q_nh=2.628333 q_oh=1.188333
+C   1.5266283992  0.0962417823 -0.0638762731
+O   0.2483078061  0.2766982907 -0.6495477455
+C  -0.8387159685 -0.0681820659  0.0737325936
+O  -0.4918829967 -0.5245832966  1.2813753757
+N  -2.0111910606  0.0421255298 -0.3698080471
+H   1.6151564446  0.6628352149  0.8664096923
+H   2.2322899712  0.4634361340 -0.8055417442
+H   1.7085350529 -0.9594109269  0.1536351533
+H  -2.0623289919  0.4083310167 -1.3110590307
+H  -1.3662325758 -0.8573670582  2.0141126360
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0557_s_+1.440_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0557_s_+1.440_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fae7de9bba161b9dcfd61eced163f5a3e734d745
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0557_s_+1.440_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.440000 sigma=3.887500 q_nh=2.663750 q_oh=1.223750
+C   1.5260824227  0.0961167562 -0.0636064358
+O   0.2471317211  0.2761457382 -0.6482047982
+C  -0.8408679103 -0.0691275638  0.0758247803
+O  -0.4882401299 -0.5240740113  1.2804039253
+N  -2.0122531155  0.0424304198 -0.3707674078
+H   1.6155289475  0.6627213431  0.8666974568
+H   2.2305352708  0.4636326251 -0.8063355711
+H   1.7087371579 -0.9594788968  0.1540191879
+H  -2.0597539090  0.4088844037 -1.3120590269
+H  -1.3750528723 -0.8715093912  2.0487891667
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0558_s_+1.440_sig_3.958.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0558_s_+1.440_sig_3.958.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a3b38da94d1a92253767be126cd369f9da8b929a
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0558_s_+1.440_sig_3.958.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.440000 sigma=3.958333 q_nh=2.699167 q_oh=1.259167
+C   1.5256637429  0.0959942264 -0.0633270204
+O   0.2461029965  0.2756270043 -0.6469143248
+C  -0.8429371524 -0.0700166028  0.0777884106
+O  -0.4849945539 -0.5235319716  1.2793086121
+N  -2.0132782369  0.0427068915 -0.3716536787
+H   1.6160038303  0.6626069452  0.8669928880
+H   2.2289437034  0.4638189460 -0.8070871513
+H   1.7090429129 -0.9595444202  0.1544068148
+H  -2.0575337504  0.4093782080 -1.3129595385
+H  -1.3837633970 -0.8856301423  2.0834231411
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0559_s_+1.440_sig_4.029.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0559_s_+1.440_sig_4.029.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0c1b37c33303d13d4a1e20f9b0ff1d2710f0c9ff
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0559_s_+1.440_sig_4.029.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.440000 sigma=4.029167 q_nh=2.734583 q_oh=1.294583
+C   1.5253753263  0.0958784847 -0.0630489119
+O   0.2452140832  0.2751355652 -0.6456626535
+C  -0.8449225325 -0.0708601626  0.0796508942
+O  -0.4821611100 -0.5229704634  1.2781207044
+N  -2.0142570748  0.0429573761 -0.3724710982
+H   1.6165891586  0.6624980128  0.8672822190
+H   2.2275044017  0.4640034186 -0.8078193113
+H   1.7094605383 -0.9596017093  0.1547849566
+H  -2.0556299641  0.4098193906 -1.3137720882
+H  -1.3924090432 -0.8997361403  2.1180268491
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0560_s_+1.560_sig_3.321.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0560_s_+1.560_sig_3.321.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7eb04b693b9cfa5c9eb95e6efe1888bf0288bac0
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0560_s_+1.560_sig_3.321.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.560000 sigma=3.320833 q_nh=2.440417 q_oh=0.880417
+C   1.5330848331  0.0980974558 -0.0678990111
+O   0.2572145615  0.2801331547 -0.6577305679
+C  -0.8236982518 -0.0629302691  0.0626047355
+O  -0.5141547136 -0.5289360290  1.2906421077
+N  -2.0025310853  0.0400746242 -0.3630109274
+H   1.6159799393  0.6648353154  0.8620554837
+H   2.2445391732  0.4635697350 -0.8043564969
+H   1.7102333666 -0.9578543852  0.1489723649
+H  -2.0756744258  0.4045754992 -1.3035140017
+H  -1.1962264345 -0.7620687983  1.7961723108
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0561_s_+1.560_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0561_s_+1.560_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..88d1657b96dc35f87436216f0217447639b02ae8
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0561_s_+1.560_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.560000 sigma=3.391667 q_nh=2.475833 q_oh=0.915833
+C   1.5316705707  0.0980161466 -0.0678410980
+O   0.2548007404  0.2792299161 -0.6557666223
+C  -0.8264641492 -0.0643774273  0.0658530453
+O  -0.5068221320 -0.5288977905  1.2912137428
+N  -2.0038562542  0.0406313047 -0.3646067683
+H   1.6157362299  0.6647937602  0.8621196064
+H   2.2413565744  0.4639698301 -0.8058546756
+H   1.7097798704 -0.9578563572  0.1492077681
+H  -2.0700824229  0.4056469483 -1.3053780932
+H  -1.2038007194 -0.7763216232  1.8313553817
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0562_s_+1.560_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0562_s_+1.560_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3f9907bcb3fdd3f75128cf0b74ef14a9ede970b6
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0562_s_+1.560_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.560000 sigma=3.462500 q_nh=2.511250 q_oh=0.951250
+C   1.5304071633  0.0979351900 -0.0677655121
+O   0.2525979603  0.2783975417 -0.6539359188
+C  -0.8290969401 -0.0657336482  0.0688936460
+O  -0.5000074599 -0.5287629945  1.2914863000
+N  -2.0051356197  0.0411311605 -0.3660572664
+H   1.6155815083  0.6647531306  0.8622110012
+H   2.2384212989  0.4643436232 -0.8072554776
+H   1.7094218850 -0.9578722345  0.1494554965
+H  -2.0649724856  0.4066064815 -1.3070290121
+H  -1.2111450746 -0.7905449260  1.8664907136
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0563_s_+1.560_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0563_s_+1.560_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..edbc7b66f642c249842c5ff5efe8d0b9e25b4917
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0563_s_+1.560_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.560000 sigma=3.533333 q_nh=2.546667 q_oh=0.986667
+C   1.5292889403  0.0978532312 -0.0676696263
+O   0.2505949806  0.2776283994 -0.6522214344
+C  -0.8316107108 -0.0670042902  0.0717379964
+O  -0.4936987823 -0.5285385908  1.2914793703
+N  -2.0063770317  0.0415777651 -0.3673725901
+H   1.6155170725  0.6647114130  0.8623289625
+H   2.2357225237  0.4646912952 -0.8085605529
+H   1.7091606127 -0.9578999909  0.1497160029
+H  -2.0603320933  0.4074630326 -1.3084877486
+H  -1.2182689539 -0.8047393907  1.9015796045
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0564_s_+1.560_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0564_s_+1.560_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7214ec0f5bb6eb1d02982d9915fb2a0a4e5c64be
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0564_s_+1.560_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.560000 sigma=3.604167 q_nh=2.582083 q_oh=1.022083
+C   1.5283117823  0.0977689691 -0.0675507716
+O   0.2487831870  0.2769163748 -0.6506095922
+C  -0.8340185406 -0.0681940937  0.0743959967
+O  -0.4878820937 -0.5282319515  1.2912140680
+N  -2.0075880953  0.0419750376 -0.3685635361
+H   1.6155459970  0.6646672687  0.8624740423
+H   2.2332482593  0.4650139492 -0.8097738496
+H   1.7089987657 -0.9579388179  0.1499902517
+H  -2.0561498253  0.4082246370 -1.3097732803
+H  -1.2251824426 -0.8189053378  1.9366220926
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0565_s_+1.560_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0565_s_+1.560_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..063d2f4abb4ac2a98ee6c28611f83bdd9a86d4b2
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0565_s_+1.560_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.560000 sigma=3.675000 q_nh=2.617500 q_oh=1.057500
+C   1.5274731418  0.0976825662 -0.0674097569
+O   0.2471517600  0.2762551859 -0.6490865031
+C  -0.8363298513 -0.0693092185  0.0768816093
+O  -0.4825479141 -0.5278516851  1.2907130586
+N  -2.0087708678  0.0423265665 -0.3696395263
+H   1.6156691846  0.6646202050  0.8626431830
+H   2.2309878301  0.4653134238 -0.8109016608
+H   1.7089367825 -0.9579861429  0.1502767626
+H  -2.0524074002  0.4089002449 -1.3109054360
+H  -1.2318993332 -0.8330445050  1.9716213075
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0566_s_+1.560_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0566_s_+1.560_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..8d7fd8f852880b4a2fc5ca551579455b6c21f37c
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0566_s_+1.560_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.560000 sigma=3.745833 q_nh=2.652917 q_oh=1.092917
+C   1.5267643697  0.0975945298 -0.0672488189
+O   0.2456918274  0.2756386553 -0.6476388619
+C  -0.8385536355 -0.0703567329  0.0792109780
+O  -0.4776788316 -0.5274078663  1.2900030645
+N  -2.0099265761  0.0426367212 -0.3706118495
+H   1.6158861192  0.6645700023  0.8628338074
+H   2.2289246981  0.4655928005 -0.8119540831
+H   1.7089732787 -0.9580399696  0.1505745979
+H  -2.0490773170  0.4094992899 -1.3119035376
+H  -1.2384333636 -0.8471576606  2.0065778697
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0567_s_+1.560_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0567_s_+1.560_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0f23f806cc76f2cf102415382900ce192afa0786
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0567_s_+1.560_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.560000 sigma=3.816667 q_nh=2.688333 q_oh=1.128333
+C   1.5261906369  0.0975032655 -0.0670634501
+O   0.2443973528  0.2750643904 -0.6462605252
+C  -0.8407003428 -0.0713362327  0.0813821153
+O  -0.4732647226 -0.5269059061  1.2891005093
+N  -2.0110594844  0.0429087540 -0.3714896135
+H   1.6162064198  0.6645157111  0.8630460176
+H   2.2270564204  0.4658505649 -0.8129278538
+H   1.7091168042 -0.9580988683  0.1508840672
+H  -2.0461718688  0.4100248189 -1.3127781665
+H  -1.2447956597 -0.8612455287  2.0414921235
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0568_s_+1.560_sig_3.887.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0568_s_+1.560_sig_3.887.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..79cd641bb0e5805caf5ecd9f2a95676a0965ad2d
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0568_s_+1.560_sig_3.887.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.560000 sigma=3.887500 q_nh=2.723750 q_oh=1.163750
+C   1.5257437464  0.0974096464 -0.0668566416
+O   0.2432590530  0.2745269871 -0.6449399608
+C  -0.8427749302 -0.0722537259  0.0834089724
+O  -0.4692880265 -0.5263546357  1.2880281951
+N  -2.0121664049  0.0431466153 -0.3722823663
+H   1.6166268267  0.6644571549  0.8632770646
+H   2.2253686383  0.4660895480 -0.8138326278
+H   1.7093632983 -0.9581608902  0.1512046220
+H  -2.0436659512  0.4104851762 -1.3135459072
+H  -1.2509974435 -0.8753090703  2.0763652121
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0569_s_+1.680_sig_3.392.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0569_s_+1.680_sig_3.392.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6e551b14a727ae55825c53c5762273422972cafa
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0569_s_+1.680_sig_3.392.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.680000 sigma=3.391667 q_nh=2.535833 q_oh=0.855833
+C   1.5314119679  0.0996130014 -0.0718858219
+O   0.2508547723  0.2777447604 -0.6529333263
+C  -0.8282928458 -0.0680073700  0.0747190086
+O  -0.4882158620 -0.5315077477  1.2997614457
+N  -2.0034154159  0.0417342408 -0.3670232134
+H   1.6168551781  0.6671609299  0.8577732096
+H   2.2361459050  0.4667532062 -0.8142918614
+H   1.7104611836 -0.9563323903  0.1453689682
+H  -2.0506603298  0.4079411894 -1.3081323843
+H  -1.0927160913 -0.7785516263  1.8529336515
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0570_s_+1.680_sig_3.462.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0570_s_+1.680_sig_3.462.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..878a728c453eb8469e9afefaface4c334283e8dc
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0570_s_+1.680_sig_3.462.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.680000 sigma=3.462500 q_nh=2.571250 q_oh=0.891250
+C   1.5303734295  0.0996225405 -0.0720059135
+O   0.2486766363  0.2769110055 -0.6510819552
+C  -0.8307805837 -0.0693591581  0.0777594922
+O  -0.4808601604 -0.5314155332  1.3001475901
+N  -2.0047305204  0.0421765820 -0.3683194325
+H   1.6168431900  0.6672730308  0.8576574878
+H   2.2332746388  0.4672609847 -0.8160639637
+H   1.7102348399 -0.9562966132  0.1454055975
+H  -2.0452874239  0.4088055051 -1.3094933007
+H  -1.0976043530 -0.7926458879  1.8881202639
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0571_s_+1.680_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0571_s_+1.680_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..aa19ba0c00cfb43953686b073ea79d8070f73621
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0571_s_+1.680_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.680000 sigma=3.533333 q_nh=2.606667 q_oh=0.926667
+C   1.5294642645  0.0996251263 -0.0720924439
+O   0.2466921343  0.2761346469 -0.6493319768
+C  -0.8331716151 -0.0706272278  0.0806047096
+O  -0.4740224963 -0.5312209082  1.3002199626
+N  -2.0060243435  0.0425612311 -0.3694719127
+H   1.6169158564  0.6673813375  0.8575781412
+H   2.2306405054  0.4677338552 -0.8177173909
+H   1.7101003844 -0.9562776706  0.1454626617
+H  -2.0404182006  0.4095649950 -1.3106620427
+H  -1.1022285257 -0.8067078058  1.9232570923
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0572_s_+1.680_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0572_s_+1.680_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7f2ed2647303feac91140681f457c9c66e722a47
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0572_s_+1.680_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.680000 sigma=3.604167 q_nh=2.642083 q_oh=0.962083
+C   1.5286870000  0.0996172365 -0.0721365961
+O   0.2448954530  0.2754136196 -0.6476787886
+C  -0.8354770347 -0.0718098890  0.0832495562
+O  -0.4676931390 -0.5309266815  1.2999902518
+N  -2.0073035725  0.0428915834 -0.3704905850
+H   1.6170786661  0.6674807726  0.8575399438
+H   2.2282385351  0.4681683372 -0.8192425790
+H   1.7100628944 -0.9562751053  0.1455450315
+H  -2.0360694699  0.4102237832 -1.3116531445
+H  -1.1065883646 -0.8207364723  1.9583423735
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0573_s_+1.680_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0573_s_+1.680_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9523e6f9126efd39e3953f1fbb801773e91110fc
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0573_s_+1.680_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.680000 sigma=3.675000 q_nh=2.677500 q_oh=0.997500
+C   1.5280315090  0.0995990995 -0.0721402466
+O   0.2432777091  0.2747421046 -0.6461107887
+C  -0.8377034773 -0.0729146312  0.0857115412
+O  -0.4618605046 -0.5305414526  1.2994811424
+N  -2.0085661583  0.0431720640 -0.3713863494
+H   1.6173266841  0.6675689970  0.8575420938
+H   2.2260502935  0.4685675474 -0.8206490077
+H   1.7101171548 -0.9562872205  0.1456538793
+H  -2.0322092871  0.4107926620 -1.3124886680
+H  -1.1106911717 -0.8347326150  1.9933779302
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0574_s_+1.680_sig_3.746.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0574_s_+1.680_sig_3.746.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7a2cbfb216107a5b8b1b6f5501ecacf4362eaaf2
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0574_s_+1.680_sig_3.746.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.680000 sigma=3.745833 q_nh=2.712917 q_oh=1.032917
+C   1.5271150700  0.1000605648 -0.0733133329
+O   0.2411162398  0.2729396660 -0.6417732186
+C  -0.8406933833 -0.0748073729  0.0899562536
+O  -0.4582726305 -0.5307709396  1.2996760131
+N  -2.0077746500  0.0436294624 -0.3723272317
+H   1.6178496699  0.6685262254  0.8550437852
+H   2.2254025336  0.4686790262 -0.8218993996
+H   1.7105942007 -0.9549807306  0.1438129868
+H  -2.0271968321  0.4118889306 -1.3141751802
+H  -1.1163520631 -0.8492143544  2.0293623103
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0575_s_+1.680_sig_3.817.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0575_s_+1.680_sig_3.817.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a113fd8fc3132e2255f821b4fa390f75fa93f305
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0575_s_+1.680_sig_3.817.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.680000 sigma=3.816667 q_nh=2.748333 q_oh=1.068333
+C   1.5266223262  0.1000664371 -0.0733544767
+O   0.2398054013  0.2723337568 -0.6403020937
+C  -0.8427034149 -0.0758285573  0.0922403428
+O  -0.4534677141 -0.5303167717  1.2988463612
+N  -2.0087120562  0.0438393009 -0.3730157853
+H   1.6181711874  0.6686064543  0.8549968245
+H   2.2235762351  0.4690341137 -0.8231695307
+H   1.7107340496 -0.9549457528  0.1438936147
+H  -2.0240787105  0.4123481790 -1.3148252461
+H  -1.1201305554 -0.8631960722  2.0644102962
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0576_s_+1.800_sig_3.533.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0576_s_+1.800_sig_3.533.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1d6dc09eddb33ab637dc16c5198d5a56b7163292
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0576_s_+1.800_sig_3.533.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.800000 sigma=3.533333 q_nh=2.666667 q_oh=0.866667
+C   1.5305372008  0.1051341467 -0.0849414686
+O   0.2377082075  0.2697839455 -0.6357999600
+C  -0.8397927359 -0.0796089157  0.1012578860
+O  -0.4692646233 -0.5418600272  1.3216565475
+N  -2.0040279141  0.0447282263 -0.3728084204
+H   1.6364955896  0.6830784712  0.8335003497
+H   2.2300210351  0.4697075955 -0.8318477247
+H   1.7296629950 -0.9466804961  0.1233897838
+H  -1.9994335606  0.4147006039 -1.3137088734
+H  -1.0054925926 -0.8111398967  1.9470036734
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0577_s_+1.800_sig_3.604.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0577_s_+1.800_sig_3.604.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bb7aab4aa282f98afc6568d629c500fb2276ea8e
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0577_s_+1.800_sig_3.604.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.800000 sigma=3.604167 q_nh=2.702083 q_oh=0.902083
+C   1.5295234792  0.1052945111 -0.0853966558
+O   0.2359319044  0.2691166853 -0.6342051869
+C  -0.8415593474 -0.0808488919  0.1041157926
+O  -0.4621167837 -0.5418383496  1.3219340319
+N  -2.0045608999  0.0450056724 -0.3736821171
+H   1.6369137986  0.6833367045  0.8328071967
+H   2.2271563941  0.4702003998 -0.8337082371
+H   1.7297812256 -0.9462868545  0.1229510024
+H  -1.9948856914  0.4152797986 -1.3144376547
+H  -1.0076025064 -0.8250170582  1.9822441755
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0578_s_+1.800_sig_3.675.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0578_s_+1.800_sig_3.675.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dacc1e8c8d0a7dea0ebb88ed9459d0a301f9c047
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/grid_0578_s_+1.800_sig_3.675.xyz
@@ -0,0 +1,12 @@
+10
+glycine_pt relaxed xtb=GFN2-xTB s=1.800000 sigma=3.675000 q_nh=2.737500 q_oh=0.937500
+C   1.5286546717  0.1054444026 -0.0858121159
+O   0.2343431892  0.2685092263 -0.6327260140
+C  -0.8432372130 -0.0820082807  0.1067881201
+O  -0.4554499799 -0.5417157255  1.3219208365
+N  -2.0050963475  0.0452254700 -0.3744064052
+H   1.6373130592  0.6835667490  0.8321967967
+H   2.2245306030  0.4706772333 -0.8354753267
+H   1.7298970040 -0.9459397155  0.1225761468
+H  -1.9908187800  0.4157624547 -1.3149964105
+H  -1.0094092935 -0.8388643629  2.0174336086
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/reference_product_relaxed.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/reference_product_relaxed.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..754231e0144f1661ff6fe7015afc887d100571cd
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/reference_product_relaxed.xyz
@@ -0,0 +1,12 @@
+10
+product GFN2-xTB relaxed q_nh=2.2690 q_oh=0.9658
+C   1.4981197069  0.0947417046 -0.0595902829
+O   0.2625710231  0.3085664838 -0.7165713596
+C  -0.8615767559 -0.0149977890 -0.0692583792
+O  -0.6910813487 -0.5201554116  1.1622704993
+N  -2.0183434317  0.1249752740 -0.5372960001
+H   1.5615990596  0.6749621099  0.8628242424
+H   2.2550903279  0.4285671823 -0.7632043448
+H   1.6445466602 -0.9612498667  0.1750283704
+H  -2.0360461842  0.5135826658 -1.4704468711
+H  -1.5663596247 -0.7122767493  1.5225580060
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/reference_reactant_relaxed.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/reference_reactant_relaxed.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..09167ccb22d50b974526df4a27babd2aae287b10
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/reference_reactant_relaxed.xyz
@@ -0,0 +1,12 @@
+10
+reactant GFN2-xTB relaxed q_nh=1.0052 q_oh=2.5250
+C   1.6127861232  0.1328905401 -0.1221288839
+O   0.2686948575  0.2685515048 -0.5616608884
+C  -0.6712192283 -0.1315344174  0.3291734751
+O  -0.4382061012 -0.5638382371  1.4260978659
+N  -1.9133565653  0.0503282073 -0.1811521717
+H   1.7867414481  0.7361304845  0.7726200224
+H   2.2401108796  0.4724962218 -0.9438558083
+H   1.8225517990 -0.9126310596  0.1178272963
+H  -2.0133579764  0.2839512134 -1.1534694986
+H  -2.6955262061 -0.3369095396  0.3175524081
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/reference_ts_relaxed.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/reference_ts_relaxed.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3487a6399b1c0a8c67cf60ced8135e6305836f79
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/reference_ts_relaxed.xyz
@@ -0,0 +1,12 @@
+10
+ts GFN2-xTB relaxed q_nh=2.2683 q_oh=0.9672
+C   1.5099869988  0.0927541650 -0.0568769570
+O   0.2694033158  0.2962775172 -0.7112255810
+C  -0.8668551942 -0.0137162137 -0.0751703767
+O  -0.7248089298 -0.4962205581  1.1685479819
+N  -2.0147397665  0.1222128879 -0.5685514008
+H   1.5579040640  0.6626932668  0.8721811845
+H   2.2658090312  0.4463615241 -0.7559217984
+H   1.6633262020 -0.9653326200  0.1619476446
+H  -2.0097299298  0.4926816042 -1.5090624345
+H  -1.6095587586 -0.6760558076  1.5155708518
diff --git a/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/ts_xtb_saddle.xyz b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/ts_xtb_saddle.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..24f0637f4f92760fa169b0dc30009640f5e954f2
--- /dev/null
+++ b/orca_wb97x_d3_631gd_glycine_pt_relaxed_579/xyz/ts_xtb_saddle.xyz
@@ -0,0 +1,12 @@
+10
+Properties=species:S:1:pos:R:3:energies:R:1:forces:R:3:charge:R:1 Transition1x=T transition_state=T energy=-485.3035531801285 free_energy=-485.3035531801285 dipole="0.21339312243726236 0.11102996997806776 -0.26346782070096597" pbc="F F F"
+C        1.59571868       0.10177090      -0.06972463     -59.14110807       0.00311596       0.00004799       0.00148541       0.03544114
+O        0.33230184       0.29465634      -0.69564546    -111.43207349       0.00290550       0.00172325      -0.00529314      -0.25936908
+C       -0.71822595      -0.04305226       0.02238783     -59.32833302       0.02690220      -0.00765796       0.02752996       0.37959209
+O       -0.69035556      -0.51055889       1.21673249    -112.99252013       0.02286040       0.00390696      -0.02759408      -0.48454558
+N       -1.96141362       0.03309925      -0.33615221     -81.23189665      -0.00355731      -0.00566540       0.00415400      -0.40295323
+H        1.65063675       0.66880997       0.86130882     -13.00955787       0.00037847       0.00253018      -0.00042803       0.06650429
+H        2.33790472       0.45948402      -0.77900386     -12.97660426       0.00259159      -0.00020328       0.00060351       0.07132765
+H        1.75399627      -0.95614449       0.14816355     -13.01913477       0.00229635      -0.00059726       0.00063824       0.06514546
+H       -2.28273259       0.36859708      -1.23275723     -12.55786093      -0.00936500      -0.00132435       0.00506719       0.16398440
+H       -1.97709351      -0.45500616       0.90612981      -9.61446398      -0.04812815       0.00723987      -0.00616307       0.36487285