diff --git a/dpdata/gaussian/fchk.py b/dpdata/gaussian/fchk.py
new file mode 100644
index 000000000..816a999ce
--- /dev/null
+++ b/dpdata/gaussian/fchk.py
@@ -0,0 +1,175 @@
+from __future__ import annotations
+
+from typing import TYPE_CHECKING
+
+import numpy as np
+
+from dpdata.utils import open_file
+
+if TYPE_CHECKING:
+    from dpdata.utils import FileType
+
+from ..periodic_table import ELEMENTS
+from ..unit import (
+    EnergyConversion,
+    ForceConversion,
+    HessianConversion,
+    LengthConversion,
+)
+
+length_convert = LengthConversion("bohr", "angstrom").value()
+energy_convert = EnergyConversion("hartree", "eV").value()
+force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value()
+hessian_convert = HessianConversion("hartree/bohr^2", "eV/angstrom^2").value()
+
+
+def create_full_hessian(hessian_raw: list | np.ndarray, natoms: int) -> np.ndarray:
+    """
+    Reconstructs the full, symmetric Hessian matrix from a 1D array
+    containing its lower triangular elements.
+
+    Args:
+        hessian_raw (list | np.ndarray): A 1D list or NumPy array containing the
+                                         lower triangular elements (including the
+                                         diagonal) of the Hessian matrix.
+        natoms (int): The number of atoms in the system.
+
+    Returns
+    -------
+    np.ndarray: A full, symmetric (3*natoms, 3*natoms) Hessian matrix.
+
+    Raises
+    ------
+    ValueError: If the number of elements in `hessian_raw` does not match
+        the expected number for the lower triangle of a
+        (3*natoms, 3*natoms) matrix.
+    """
+    # Convert input to a NumPy array in case it's a list
+    hessian_block = np.array(hessian_raw)
+
+    # Calculate the dimension of the final matrix
+    dim = 3 * natoms
+
+    # Validate that the input data has the correct length
+    # A lower triangle of an n x n matrix has n*(n+1)/2 elements
+    expected_length = dim * (dim + 1) // 2
+    if hessian_block.size != expected_length:
+        raise ValueError(
+            f"Input length {hessian_block.size} != expected {expected_length}"
+        )
+
+    # Create a zero matrix, then fill the lower triangle
+    hessian_full = np.zeros((dim, dim), dtype=hessian_block.dtype)
+    lower_triangle_indices = np.tril_indices(dim)
+    hessian_full[lower_triangle_indices] = hessian_block
+
+    # This is done by copying the lower triangle to the upper triangle
+    # M_full = M_lower + M_lower.T - diag(M_lower)
+    hessian_full = hessian_full + hessian_full.T - np.diag(np.diag(hessian_full))
+
+    return hessian_full
+
+
+def to_system_data(file_name: FileType, has_forces=True, has_hessian=True):
+    """Read Gaussian fchk file.
+
+    Parameters
+    ----------
+    file_name : str
+        file name
+    has_forces : bool, default True
+        whether to read force
+        Note: Cartesian Gradient in fchk file is converted to forces by taking negative sign
+    has_hessian : bool, default True
+        whether to read hessian
+
+    Returns
+    -------
+    data : dict
+        system data, including hessian if has_hessian is True
+    """
+    data = {}
+    natoms = 0
+    atom_numbers = []
+    coords_t = []
+    energy_t = []
+    forces_t = []
+    hessian_t = []
+    # Read fchk file
+    with open_file(file_name) as fp:
+        for line in fp:
+            if isinstance(line, bytes):
+                line = line.decode(errors="ignore")
+            if "Number of atoms" in line:
+                natoms = int(line.split()[-1])
+            elif "Atomic numbers" in line and "I" in line:
+                n = int(line.split()[-1])
+                atom_numbers = []
+                while len(atom_numbers) < n:
+                    next_line = next(fp)
+                    if isinstance(next_line, bytes):
+                        next_line = next_line.decode(errors="ignore")
+                    atom_numbers += [int(x) for x in next_line.split()]
+            elif "Current cartesian coordinates" in line and "R" in line:
+                n = int(line.split()[-1])
+                coords_raw = []
+                while len(coords_raw) < n:
+                    next_line = next(fp)
+                    if isinstance(next_line, bytes):
+                        next_line = next_line.decode(errors="ignore")
+                    coords_raw += [float(x) for x in next_line.split()]
+                coords = np.array(coords_raw).reshape(-1, 3) * length_convert
+                coords_t.append(coords)
+            elif "Total Energy" in line:
+                energy = float(line.split()[-1]) * energy_convert
+                energy_t.append(energy)
+            elif "Cartesian Gradient" in line:
+                n = int(line.split()[-1])
+                forces_raw = []
+                while len(forces_raw) < n:
+                    next_line = next(fp)
+                    if isinstance(next_line, bytes):
+                        next_line = next_line.decode(errors="ignore")
+                    forces_raw += [float(x) for x in next_line.split()]
+                # Cartesian Gradient is the negative of forces: F = -∇E
+                forces = -np.array(forces_raw).reshape(-1, 3) * force_convert
+                forces_t.append(forces)
+            elif "Cartesian Force Constants" in line and "R" in line:
+                n = int(line.split()[-1])
+                hessian_raw = []
+                while len(hessian_raw) < n:
+                    next_line = next(fp)
+                    if isinstance(next_line, bytes):
+                        next_line = next_line.decode(errors="ignore")
+                    hessian_raw += [float(x) for x in next_line.split()]
+                hessian_full = (
+                    create_full_hessian(hessian_raw, natoms) * hessian_convert
+                )
+                # store as (natoms, 3, natoms, 3) to align with registered shape
+                hessian_t.append(hessian_full.reshape(natoms, 3, natoms, 3))
+    # Assert key data
+    assert coords_t, "cannot find coords"
+    assert energy_t, "cannot find energy"
+    if has_forces:
+        assert forces_t, "cannot find forces"
+    if has_hessian:
+        assert hessian_t, "cannot find hessian"
+    # Assemble data
+    atom_symbols = [ELEMENTS[z - 1] for z in atom_numbers]
+    atom_names, atom_types, atom_numbs = np.unique(
+        atom_symbols, return_inverse=True, return_counts=True
+    )
+    data["atom_names"] = list(atom_names)
+    data["atom_numbs"] = list(atom_numbs)
+    data["atom_types"] = atom_types
+    data["coords"] = np.array(coords_t).reshape(-1, natoms, 3)
+    data["orig"] = np.zeros(3)
+    data["cells"] = np.array([np.eye(3) * 100])
+    data["nopbc"] = True
+    if energy_t:
+        data["energies"] = np.array(energy_t)
+    if has_forces and forces_t:
+        data["forces"] = np.array(forces_t)
+    if has_hessian and hessian_t:
+        data["hessian"] = np.array(hessian_t)
+    return data
diff --git a/dpdata/plugins/gaussian.py b/dpdata/plugins/gaussian.py
index 9cba45989..d2c0f7237 100644
--- a/dpdata/plugins/gaussian.py
+++ b/dpdata/plugins/gaussian.py
@@ -5,8 +5,12 @@
 import tempfile
 from typing import TYPE_CHECKING
 
+import numpy as np
+
+import dpdata.gaussian.fchk
 import dpdata.gaussian.gjf
 import dpdata.gaussian.log
+from dpdata.data_type import Axis, DataType
 from dpdata.driver import Driver
 from dpdata.format import Format
 from dpdata.utils import open_file
@@ -15,6 +19,18 @@
     from dpdata.utils import FileType
 
 
+def register_hessian_data(data):
+    if "hessian" in data:
+        dt = DataType(
+            "hessian",
+            np.ndarray,
+            (Axis.NFRAMES, Axis.NATOMS, 3, Axis.NATOMS, 3),
+            required=False,
+            deepmd_name="hessian",
+        )
+        dpdata.LabeledSystem.register_data_type(dt)
+
+
 @Format.register("gaussian/log")
 class GaussianLogFormat(Format):
     def from_labeled_system(self, file_name: FileType, md=False, **kwargs):
@@ -24,6 +40,21 @@ def from_labeled_system(self, file_name: FileType, md=False, **kwargs):
             return {"energies": [], "forces": [], "nopbc": True}
 
 
+@Format.register("gaussian/fchk")
+class GaussianFChkFormat(Format):
+    def from_labeled_system(
+        self, file_name: FileType, has_forces=True, has_hessian=True, **kwargs
+    ):
+        try:
+            data = dpdata.gaussian.fchk.to_system_data(
+                file_name, has_forces=has_forces, has_hessian=has_hessian
+            )
+            register_hessian_data(data)
+            return data
+        except AssertionError:
+            return {"energies": [], "forces": [], "hessian": [], "nopbc": True}
+
+
 @Format.register("gaussian/md")
 class GaussianMDFormat(Format):
     def from_labeled_system(self, file_name: FileType, **kwargs):
diff --git a/dpdata/unit.py b/dpdata/unit.py
index 9c96827cd..aabfd05c8 100644
--- a/dpdata/unit.py
+++ b/dpdata/unit.py
@@ -152,6 +152,34 @@ def __init__(self, unitA, unitB):
         self.set_value(econv / lconv)
 
 
+class HessianConversion(Conversion):
+    def __init__(self, unitA, unitB):
+        """Class for Hessian (second derivative) unit conversion.
+
+        Parameters
+        ----------
+        unitA, unitB : str
+            in format of "energy_unit/length_unit^2"
+
+        Examples
+        --------
+        >>> conv = HessianConversion("hartree/bohr^2", "eV/angstrom^2")
+        >>> conv.value()
+        97.1736242922823
+        """
+        super().__init__(unitA, unitB, check=False)
+        eunitA, lunitA = self._split_unit(unitA)
+        eunitB, lunitB = self._split_unit(unitB)
+        econv = EnergyConversion(eunitA, eunitB).value()
+        lconv = LengthConversion(lunitA, lunitB).value()
+        self.set_value(econv / lconv**2)
+
+    def _split_unit(self, unit):
+        eunit = unit.split("/")[0]
+        lunit = unit.split("/")[1][:-2]
+        return eunit, lunit
+
+
 class PressureConversion(Conversion):
     def __init__(self, unitA, unitB):
         """Class for pressure conversion.
diff --git a/tests/gaussian/waterfreq.gaussianfchk b/tests/gaussian/waterfreq.gaussianfchk
new file mode 100644
index 000000000..932818985
--- /dev/null
+++ b/tests/gaussian/waterfreq.gaussianfchk
@@ -0,0 +1,1292 @@
+Title Card Required                                                     
+Freq      RB3LYP                                                      6-31G(d)            
+Number of atoms                            I                3
+Info1-9                                    I   N=           9
+          12          10           0           0           0         101
+           6          18        -502
+Full Title                                 C   N=           2
+Title Card Required     
+Route                                      C   N=           3
+#P b3lyp 6-31g* freq nosymm         
+Charge                                     I                0
+Multiplicity                               I                1
+Number of electrons                        I               10
+Number of alpha electrons                  I                5
+Number of beta electrons                   I                5
+Number of basis functions                  I               19
+Number of independent functions            I               19
+Number of point charges in /Mol/           I                0
+Number of translation vectors              I                0
+Atomic numbers                             I   N=           3
+           8           1           1
+Nuclear charges                            R   N=           3
+  8.00000000E+00  1.00000000E+00  1.00000000E+00
+Current cartesian coordinates              R   N=           9
+  4.90413352E-01  1.96165345E-01  0.00000000E+00  2.30455043E+00  1.96165345E-01
+  0.00000000E+00 -1.15158058E-01  1.90624622E+00  0.00000000E+00
+Number of symbols in /Mol/                 I                0
+Force Field                                I                0
+Atom Types                                 C   N=           3
+                                    
+Int Atom Types                             I   N=           3
+           0           0           0
+MM charges                                 R   N=           3
+  0.00000000E+00  0.00000000E+00  0.00000000E+00
+Integer atomic weights                     I   N=           3
+          16           1           1
+Real atomic weights                        R   N=           3
+  1.59949146E+01  1.00782504E+00  1.00782504E+00
+Atom fragment info                         I   N=           3
+           0           0           0
+Atom residue num                           I   N=           3
+           0           0           0
+Nuclear spins                              I   N=           3
+           0           1           1
+Nuclear ZEff                               R   N=           3
+ -5.60000000E+00 -1.00000000E+00 -1.00000000E+00
+Nuclear ZNuc                               R   N=           3
+  8.00000000E+00  1.00000000E+00  1.00000000E+00
+Nuclear QMom                               R   N=           3
+  0.00000000E+00  0.00000000E+00  0.00000000E+00
+Nuclear GFac                               R   N=           3
+  0.00000000E+00  2.79284600E+00  2.79284600E+00
+MicOpt                                     I   N=           3
+          -1          -1          -1
+Number of residues                         I                0
+Number of secondary structures             I                0
+Number of contracted shells                I                8
+Number of primitive shells                 I               19
+Pure/Cartesian d shells                    I                1
+Pure/Cartesian f shells                    I                0
+Highest angular momentum                   I                2
+Largest degree of contraction              I                6
+Shell types                                I   N=           8
+           0          -1          -1           2           0           0
+           0           0
+Number of primitives per shell             I   N=           8
+           6           3           1           1           3           1
+           3           1
+Shell to atom map                          I   N=           8
+           1           1           1           1           2           2
+           3           3
+Primitive exponents                        R   N=          19
+  5.48467166E+03  8.25234946E+02  1.88046958E+02  5.29645000E+01  1.68975704E+01
+  5.79963534E+00  1.55396162E+01  3.59993359E+00  1.01376175E+00  2.70005823E-01
+  8.00000000E-01  1.87311370E+01  2.82539436E+00  6.40121692E-01  1.61277759E-01
+  1.87311370E+01  2.82539436E+00  6.40121692E-01  1.61277759E-01
+Contraction coefficients                   R   N=          19
+  1.83107443E-03  1.39501722E-02  6.84450781E-02  2.32714336E-01  4.70192898E-01
+  3.58520853E-01 -1.10777550E-01 -1.48026263E-01  1.13076702E+00  1.00000000E+00
+  1.00000000E+00  3.34946043E-02  2.34726953E-01  8.13757326E-01  1.00000000E+00
+  3.34946043E-02  2.34726953E-01  8.13757326E-01  1.00000000E+00
+P(S=P) Contraction coefficients            R   N=          19
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  7.08742682E-02  3.39752839E-01  7.27158577E-01  1.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+Coordinates of each shell                  R   N=          24
+  4.90413352E-01  1.96165345E-01  0.00000000E+00  4.90413352E-01  1.96165345E-01
+  0.00000000E+00  4.90413352E-01  1.96165345E-01  0.00000000E+00  4.90413352E-01
+  1.96165345E-01  0.00000000E+00  2.30455043E+00  1.96165345E-01  0.00000000E+00
+  2.30455043E+00  1.96165345E-01  0.00000000E+00 -1.15158058E-01  1.90624622E+00
+  0.00000000E+00 -1.15158058E-01  1.90624622E+00  0.00000000E+00
+Num ILSW                                   I              100
+ILSW                                       I   N=         100
+           0           1           0           0           2           0
+           0           0           0           0         402          -1
+           5           0           0           0           2           0
+           0           0           0           0           1           0
+           1           1           0           0           0           0
+           0           0      100000           0          -1           0
+           0           0           0           0           0           0
+           0           0           0           1           0           0
+           0 -2000000000           1           0           0           0
+           0           0           4          52           0           0
+           0           0           5           0           0           0
+           0           0           0           3           0           1
+           0           0           0           0           0           0
+           0           0           0           0           0           0
+           0           0           0           0           0           0
+           0           0           0           0           0           0
+           0           0           0           0
+Num RLSW                                   I               52
+RLSW                                       R   N=          52
+  8.00000000E-01  7.20000000E-01  1.00000000E+00  8.10000000E-01  2.00000000E-01
+  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.00000000E+00  1.00000000E+00
+  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00
+MxBond                                     I                2
+NBond                                      I   N=           3
+           2           1           1
+IBond                                      I   N=           6
+           2           3           1           0           1           0
+RBond                                      R   N=           6
+  1.00000000E+00  1.00000000E+00  1.00000000E+00  0.00000000E+00  1.00000000E+00
+  0.00000000E+00
+Virial Ratio                               R      2.007529071266385E+00
+SCF Energy                                 R     -7.640801970624457E+01
+Total Energy                               R     -7.640801970624457E+01
+RMS Force                                  R      8.584249608062611E-03
+RMS Density                                R      8.716129495562998E-10
+NImag                                      I                0
+Job Status                                 I                1
+Nuclear derivative order                   I                2
+External E-field                           R   N=          35
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+IOpCl                                      I                0
+IROHF                                      I                0
+Alpha Orbital Energies                     R   N=          19
+ -1.91334781E+01 -9.96513214E-01 -5.30064370E-01 -3.60838519E-01 -2.89782822E-01
+  6.55013132E-02  1.52683602E-01  8.00477181E-01  8.48793376E-01  8.92189100E-01
+  8.92403099E-01  1.07366796E+00  1.17570714E+00  1.73998106E+00  1.74507831E+00
+  1.78547353E+00  2.29893442E+00  2.59363559E+00  3.56651601E+00
+Alpha MO coefficients                      R   N=         361
+  9.92842486E-01  2.62183925E-02  6.26994246E-04  8.87176583E-04 -6.25098404E-17
+  1.02899449E-02  2.70340093E-06  3.82525205E-06 -8.66449577E-18 -7.80127195E-03
+ -7.79311974E-03 -7.76664561E-03  1.32911417E-05  3.37699398E-17  4.52006635E-17
+  3.78792807E-04 -1.08998190E-03  3.78792745E-04 -1.08998190E-03 -2.10153832E-01
+  4.70402739E-01  7.07379334E-02  1.00091876E-01 -3.66431452E-17  4.39156052E-01
+  3.30573258E-02  4.67750345E-02  3.10807251E-17  1.87476570E-02  1.60404963E-02
+ -1.06573649E-02 -4.41371895E-03  2.91841099E-16  2.85593035E-16  1.39486592E-01
+  6.44222085E-03  1.39486596E-01  6.44221920E-03 -7.06895573E-11 -1.89671322E-10
+  4.21288804E-01 -2.97737487E-01 -1.99986965E-16 -5.68901000E-09  2.14868277E-01
+ -1.51853882E-01  2.38120135E-16  3.22317310E-02 -3.22317255E-02  2.56405620E-09
+  1.31795842E-02 -3.16214581E-17 -6.00262264E-17  2.41021551E-01  1.34039117E-01
+ -2.41021551E-01 -1.34039105E-01  8.40456503E-02 -1.68458938E-01  3.23494283E-01
+  4.57733828E-01 -2.07336388E-16 -3.96392691E-01  2.22713727E-01  3.15132642E-01
+ -3.51599025E-17  1.60691308E-02  3.35050199E-02 -1.45683025E-04  2.84272466E-02
+ -6.27567571E-17  2.61234200E-17  1.37614128E-01  1.09871048E-01  1.37614133E-01
+  1.09871039E-01  2.02975593E-17 -1.66113035E-16  4.41977303E-18  4.90439231E-16
+  6.43683692E-01  3.94700705E-16  4.59435118E-16 -5.03797979E-16  5.07062835E-01
+ -2.48643191E-16  6.77196190E-17 -1.05706992E-16 -1.51873339E-16  1.98074483E-02
+  2.80268901E-02 -5.10351850E-17 -1.06503246E-16  5.97027592E-16 -4.54478231E-16
+ -1.03694849E-01  1.23211743E-01  1.53676471E-01  2.17447139E-01 -1.61071057E-16
+  1.29271528E+00  2.62463670E-01  3.71377398E-01  1.53572360E-16 -4.09959858E-02
+ -3.57423800E-02 -5.86073483E-02  8.56541704E-03 -2.46879989E-16  1.12381927E-17
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+Grdnt NVar                                 I                0
+Grdnt IGetFC                               I                4
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+ONIOM Multiplicities                       I   N=          16
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+           0           0           0           0
+Atom Layers                                I   N=           3
+           1           1           1
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+           0           0           0
+Force Field                                I                0
+Atom Modified Types                        C   N=           3
+                                    
+Int Atom Modified Types                    I   N=           3
+           0           0           0
+Link Atoms                                 I   N=           3
+           0           0           0
+Atom Modified MM Charges                   R   N=           3
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+Link Distances                             R   N=          12
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+Cartesian Gradient                         R   N=           9
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+  4.71644038E-16 -6.59366349E-03 -8.20579417E-03 -1.99156952E-15
+Cartesian Force Constants                  R   N=          45
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+Number of Normal Modes                     I                3
+Vib-LE2Fix                                 I               14
+Vib-NDFDPol                                I                0
+Vib-NumROA                                 I                0
+Vib-NDim                                   I                3
+Vib-NDim0                                  I                3
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+Vib-IFlags                                 I   N=          24
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+ClPar MaxAn                                I              200
+ClPar NIntPar                              I                4
+ClPar NRealPar                             I               16
+ClPar NBits                                I               30
+ClPar LenBitVec                            I                1
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+Gaussian Version                           C   N=           2
+ES64L-G16RevB.01        
diff --git a/tests/gaussian/waterfreq.gaussianlog b/tests/gaussian/waterfreq.gaussianlog
new file mode 100644
index 000000000..a721433fb
--- /dev/null
+++ b/tests/gaussian/waterfreq.gaussianlog
@@ -0,0 +1,738 @@
+ Entering Gaussian System, Link 0=g16
+ Input=water_freq.gjf
+ Output=water_freq.log
+ Initial command:
+ /home/bwli/soft//g16/l1.exe "/home/bwli/soft//g16/scratch/Gau-1906092.inp" -scrdir="/home/bwli/soft//g16/scratch/"
+ Default is to use a total of  48 processors:
+                               48 via shared-memory
+                                1 via Linda
+ Entering Link 1 = /home/bwli/soft//g16/l1.exe PID=   1906103.
+  
+ Copyright (c) 1988-2017, Gaussian, Inc.  All Rights Reserved.
+  
+ This is part of the Gaussian(R) 16 program.  It is based on
+ the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+  
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+  
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+  
+ The following legend is applicable only to US Government
+ contracts under FAR:
+  
+                    RESTRICTED RIGHTS LEGEND
+  
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+  
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+  
+  
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+  
+
+ Cite this work as:
+ Gaussian 16, Revision B.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
+ G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
+ J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
+ J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
+ F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
+ T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
+ G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
+ J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
+ T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
+ F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
+ V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
+ K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
+ J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
+ J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
+ J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
+ 
+ ******************************************
+ Gaussian 16:  ES64L-G16RevB.01 20-Dec-2017
+                31-Jul-2025 
+ ******************************************
+ %chk=water_freq.chk
+ Default route: IOp(8/117=-99) IOp(7/127=-99)
+ ---------------------------
+ #P b3lyp 6-31g* freq nosymm
+ ---------------------------
+ 1/10=4,30=1,38=1/1,3;
+ 2/12=2,15=1,17=6,18=5,40=1/2;
+ 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3;
+ 4//1;
+ 5/5=2,38=5,98=1/2;
+ 8/6=4,10=90,11=11,117=-99/1;
+ 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10;
+ 10/6=1,31=1/2;
+ 6/7=2,8=2,9=2,10=2,28=1/1;
+ 7/8=1,10=1,25=1,30=1,127=-99/1,2,3,16;
+ 1/10=4,30=1/3;
+ 99//99;
+ Leave Link    1 at Thu Jul 31 11:46:22 2025, MaxMem=           0 cpu:               4.8 elap:               0.1
+ (Enter /home/bwli/soft//g16/l101.exe)
+ -------------------
+ Title Card Required
+ -------------------
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 1
+ O                     0.25952   0.10381   0. 
+ H                     1.21952   0.10381   0. 
+ H                    -0.06094   1.00874   0. 
+ 
+ ITRead=  0  0  0
+ MicOpt= -1 -1 -1
+ NAtoms=      3 NQM=        3 NQMF=       0 NMMI=      0 NMMIF=      0
+                NMic=       0 NMicF=      0.
+                    Isotopes and Nuclear Properties:
+ (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
+  in nuclear magnetons)
+
+  Atom         1           2           3
+ IAtWgt=          16           1           1
+ AtmWgt=  15.9949146   1.0078250   1.0078250
+ NucSpn=           0           1           1
+ AtZEff=  -0.0000000  -0.0000000  -0.0000000
+ NQMom=    0.0000000   0.0000000   0.0000000
+ NMagM=    0.0000000   2.7928460   2.7928460
+ AtZNuc=   8.0000000   1.0000000   1.0000000
+ Leave Link  101 at Thu Jul 31 11:46:23 2025, MaxMem=  6442450944 cpu:              10.9 elap:               0.3
+ (Enter /home/bwli/soft//g16/l103.exe)
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Initialization pass.
+ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
+ Number of steps in this run=      2 maximum allowed number of steps=      2.
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+ Leave Link  103 at Thu Jul 31 11:46:24 2025, MaxMem=  6442450944 cpu:               1.0 elap:               0.1
+ (Enter /home/bwli/soft//g16/l202.exe)
+                          Input orientation:                          
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          8           0        0.259516    0.103806    0.000000
+      2          1           0        1.219516    0.103806    0.000000
+      3          1           0       -0.060939    1.008742    0.000000
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3
+     1  O    0.000000
+     2  H    0.960000   0.000000
+     3  H    0.960000   1.567952   0.000000
+ Symmetry turned off by external request.
+ Stoichiometry    H2O
+ Framework group  C2V[C2(O),SGV(H2)]
+ Deg. of freedom     2
+ Full point group                 C2V     NOp   4
+ Rotational constants (GHZ):         919.6759726         407.9403292         282.5913771
+ Leave Link  202 at Thu Jul 31 11:46:25 2025, MaxMem=  6442450944 cpu:               1.4 elap:               0.1
+ (Enter /home/bwli/soft//g16/l301.exe)
+ Standard basis: 6-31G(d) (6D, 7F)
+ Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
+    19 basis functions,    36 primitive gaussians,    19 cartesian basis functions
+     5 alpha electrons        5 beta electrons
+       nuclear repulsion energy         9.1571160234 Hartrees.
+ IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
+ ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
+ IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
+ NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned off.
+ Leave Link  301 at Thu Jul 31 11:46:26 2025, MaxMem=  6442450944 cpu:               6.0 elap:               0.2
+ (Enter /home/bwli/soft//g16/l302.exe)
+ NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
+         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
+ One-electron integrals computed using PRISM.
+ NBasis=    19 RedAO= T EigKep=  2.24D-02  NBF=    19
+ NBsUse=    19 1.00D-06 EigRej= -1.00D+00 NBFU=    19
+ Precomputing XC quadrature grid using
+ IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
+ Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
+ NSgBfM=    19    19    19    19    19 MxSgAt=     3 MxSgA2=     3.
+ Leave Link  302 at Thu Jul 31 11:46:27 2025, MaxMem=  6442450944 cpu:              11.8 elap:               0.3
+ (Enter /home/bwli/soft//g16/l303.exe)
+ DipDrv:  MaxL=1.
+ Leave Link  303 at Thu Jul 31 11:46:29 2025, MaxMem=  6442450944 cpu:               5.3 elap:               0.3
+ (Enter /home/bwli/soft//g16/l401.exe)
+ ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Symmetry not used in FoFCou.
+ Harris En= -76.4478373738359    
+ JPrj=0 DoOrth=F DoCkMO=F.
+ Leave Link  401 at Thu Jul 31 11:46:31 2025, MaxMem=  6442450944 cpu:              21.7 elap:               0.5
+ (Enter /home/bwli/soft//g16/l502.exe)
+ Keep R1 ints in memory in canonical form, NReq=41439931.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=       600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=    190 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Symmetry not used in FoFCou.
+ Two-electron integral symmetry not used.
+ Closed shell SCF:
+ Using DIIS extrapolation, IDIIS=  1040.
+ NGot=  6442450944 LenX=  6442430559 LenY=  6442429677
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ Integral accuracy reduced to 1.0D-05 until final iterations.
+
+ Cycle   1  Pass 0  IDiag  1:
+ E= -76.3286056992138    
+ DIIS: error= 7.82D-02 at cycle   1 NSaved=   1.
+ NSaved= 1 IEnMin= 1 EnMin= -76.3286056992138     IErMin= 1 ErrMin= 7.82D-02
+ ErrMax= 7.82D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-01 BMatP= 1.07D-01
+ IDIUse=3 WtCom= 2.18D-01 WtEn= 7.82D-01
+ Coeff-Com:  0.100D+01
+ Coeff-En:   0.100D+01
+ Coeff:      0.100D+01
+ Gap=     0.210 Goal=   None    Shift=    0.000
+ GapD=    0.210 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
+ Damping current iteration by 5.00D-01
+ RMSDP=2.97D-02 MaxDP=2.22D-01              OVMax= 1.98D-01
+
+ Cycle   2  Pass 0  IDiag  1:
+ E= -76.3563072933733     Delta-E=       -0.027701594160 Rises=F Damp=T
+ DIIS: error= 1.88D-02 at cycle   2 NSaved=   2.
+ NSaved= 2 IEnMin= 2 EnMin= -76.3563072933733     IErMin= 2 ErrMin= 1.88D-02
+ ErrMax= 1.88D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-03 BMatP= 1.07D-01
+ IDIUse=3 WtCom= 8.12D-01 WtEn= 1.88D-01
+ Coeff-Com:  0.178D+00 0.822D+00
+ Coeff-En:   0.292D+00 0.708D+00
+ Coeff:      0.200D+00 0.800D+00
+ Gap=     0.341 Goal=   None    Shift=    0.000
+ RMSDP=3.57D-03 MaxDP=3.75D-02 DE=-2.77D-02 OVMax= 1.12D-01
+
+ Cycle   3  Pass 0  IDiag  1:
+ E= -76.4078884603956     Delta-E=       -0.051581167022 Rises=F Damp=F
+ DIIS: error= 3.13D-03 at cycle   3 NSaved=   3.
+ NSaved= 3 IEnMin= 3 EnMin= -76.4078884603956     IErMin= 3 ErrMin= 3.13D-03
+ ErrMax= 3.13D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 6.21D-03
+ IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02
+ Coeff-Com:  0.382D-01-0.112D-02 0.963D+00
+ Coeff-En:   0.000D+00 0.000D+00 0.100D+01
+ Coeff:      0.370D-01-0.108D-02 0.964D+00
+ Gap=     0.355 Goal=   None    Shift=    0.000
+ RMSDP=4.61D-04 MaxDP=3.84D-03 DE=-5.16D-02 OVMax= 3.14D-03
+
+ Cycle   4  Pass 0  IDiag  1:
+ E= -76.4080180172644     Delta-E=       -0.000129556869 Rises=F Damp=F
+ DIIS: error= 2.85D-04 at cycle   4 NSaved=   4.
+ NSaved= 4 IEnMin= 4 EnMin= -76.4080180172644     IErMin= 4 ErrMin= 2.85D-04
+ ErrMax= 2.85D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 1.92D-04
+ IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03
+ Coeff-Com:  0.578D-02-0.167D-01 0.206D+00 0.805D+00
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:      0.577D-02-0.166D-01 0.206D+00 0.805D+00
+ Gap=     0.355 Goal=   None    Shift=    0.000
+ RMSDP=3.83D-05 MaxDP=1.86D-04 DE=-1.30D-04 OVMax= 2.73D-04
+
+ Cycle   5  Pass 0  IDiag  1:
+ E= -76.4080196000863     Delta-E=       -0.000001582822 Rises=F Damp=F
+ DIIS: error= 5.13D-05 at cycle   5 NSaved=   5.
+ NSaved= 5 IEnMin= 5 EnMin= -76.4080196000863     IErMin= 5 ErrMin= 5.13D-05
+ ErrMax= 5.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 2.23D-06
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.475D-03-0.274D-03-0.974D-03-0.900D-02 0.101D+01
+ Coeff:      0.475D-03-0.274D-03-0.974D-03-0.900D-02 0.101D+01
+ Gap=     0.355 Goal=   None    Shift=    0.000
+ RMSDP=7.49D-06 MaxDP=6.60D-05 DE=-1.58D-06 OVMax= 4.20D-05
+
+ Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
+ Cycle   6  Pass 1  IDiag  1:
+ E= -76.4080197062382     Delta-E=       -0.000000106152 Rises=F Damp=F
+ DIIS: error= 6.23D-07 at cycle   1 NSaved=   1.
+ NSaved= 1 IEnMin= 1 EnMin= -76.4080197062382     IErMin= 1 ErrMin= 6.23D-07
+ ErrMax= 6.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-12 BMatP= 3.70D-12
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.100D+01
+ Coeff:      0.100D+01
+ Gap=     0.355 Goal=   None    Shift=    0.000
+ RMSDP=7.49D-06 MaxDP=6.60D-05 DE=-1.06D-07 OVMax= 1.21D-06
+
+ Cycle   7  Pass 1  IDiag  1:
+ E= -76.4080197062441     Delta-E=       -0.000000000006 Rises=F Damp=F
+ DIIS: error= 1.67D-07 at cycle   2 NSaved=   2.
+ NSaved= 2 IEnMin= 2 EnMin= -76.4080197062441     IErMin= 2 ErrMin= 1.67D-07
+ ErrMax= 1.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-13 BMatP= 3.70D-12
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.194D+00 0.806D+00
+ Coeff:      0.194D+00 0.806D+00
+ Gap=     0.355 Goal=   None    Shift=    0.000
+ RMSDP=5.48D-08 MaxDP=3.62D-07 DE=-5.88D-12 OVMax= 4.29D-07
+
+ Cycle   8  Pass 1  IDiag  1:
+ E= -76.4080197062442     Delta-E=       -0.000000000000 Rises=F Damp=F
+ DIIS: error= 1.89D-07 at cycle   3 NSaved=   3.
+ NSaved= 3 IEnMin= 3 EnMin= -76.4080197062442     IErMin= 2 ErrMin= 1.67D-07
+ ErrMax= 1.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-13 BMatP= 5.91D-13
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.579D-01 0.482D+00 0.576D+00
+ Coeff:     -0.579D-01 0.482D+00 0.576D+00
+ Gap=     0.355 Goal=   None    Shift=    0.000
+ RMSDP=2.32D-08 MaxDP=1.87D-07 DE=-1.42D-13 OVMax= 1.59D-07
+
+ Cycle   9  Pass 1  IDiag  1:
+ E= -76.4080197062446     Delta-E=       -0.000000000000 Rises=F Damp=F
+ DIIS: error= 3.86D-09 at cycle   4 NSaved=   4.
+ NSaved= 4 IEnMin= 4 EnMin= -76.4080197062446     IErMin= 4 ErrMin= 3.86D-09
+ ErrMax= 3.86D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-16 BMatP= 5.19D-13
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.218D-02 0.917D-02 0.343D-01 0.959D+00
+ Coeff:     -0.218D-02 0.917D-02 0.343D-01 0.959D+00
+ Gap=     0.355 Goal=   None    Shift=    0.000
+ RMSDP=8.72D-10 MaxDP=6.90D-09 DE=-3.69D-13 OVMax= 7.62D-09
+
+ SCF Done:  E(RB3LYP) =  -76.4080197062     A.U. after    9 cycles
+            NFock=  9  Conv=0.87D-09     -V/T= 2.0075
+ KE= 7.583703724817D+01 PE=-1.989174591291D+02 EE= 3.751528615130D+01
+ Leave Link  502 at Thu Jul 31 11:46:32 2025, MaxMem=  6442450944 cpu:              15.2 elap:               0.4
+ (Enter /home/bwli/soft//g16/l801.exe)
+ DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
+ Range of M.O.s used for correlation:     1    19
+ NBasis=    19 NAE=     5 NBE=     5 NFC=     0 NFV=     0
+ NROrb=     19 NOA=     5 NOB=     5 NVA=    14 NVB=    14
+ Leave Link  801 at Thu Jul 31 11:46:34 2025, MaxMem=  6442450944 cpu:               1.9 elap:               0.4
+ (Enter /home/bwli/soft//g16/l1101.exe)
+ Using compressed storage, NAtomX=     3.
+ Will process      4 centers per pass.
+ Leave Link 1101 at Thu Jul 31 11:46:37 2025, MaxMem=  6442450944 cpu:               7.7 elap:               0.3
+ (Enter /home/bwli/soft//g16/l1102.exe)
+ Symmetrizing basis deriv contribution to polar:
+ IMax=3 JMax=2 DiffMx= 0.00D+00
+ Leave Link 1102 at Thu Jul 31 11:46:38 2025, MaxMem=  6442450944 cpu:               4.5 elap:               0.2
+ (Enter /home/bwli/soft//g16/l1110.exe)
+ Forming Gx(P) for the SCF density, NAtomX=     3.
+ Integral derivatives from FoFJK, PRISM(SPDF).
+ Do as many integral derivatives as possible in FoFJK.
+ G2DrvN: MDV=    6442450580.
+ G2DrvN: will do     4 centers at a time, making    1 passes.
+ Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
+ FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
+ IRaf=         0 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=      3107 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Symmetry not used in FoFCou.
+ End of G2Drv F.D. properties file   721 does not exist.
+ End of G2Drv F.D. properties file   722 does not exist.
+ End of G2Drv F.D. properties file   788 does not exist.
+ Leave Link 1110 at Thu Jul 31 11:46:39 2025, MaxMem=  6442450944 cpu:              18.9 elap:               0.6
+ (Enter /home/bwli/soft//g16/l1002.exe)
+ Minotr:  Closed shell wavefunction.
+          IDoAtm=111
+          Direct CPHF calculation.
+          Differentiating once with respect to electric field.
+                with respect to dipole field.
+          Differentiating once with respect to nuclear coordinates.
+          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
+          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
+          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
+          874 words used for storage of precomputed grid.
+ Keep R1 ints in memory in canonical form, NReq=41274230.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=       600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=    190 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Symmetry not used in FoFCou.
+ Two-electron integral symmetry not used.
+          MDV=    6442450944 using IRadAn=       1.
+          Solving linear equations simultaneously, MaxMat=       0.
+          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
+      9 vectors produced by pass  0 Test12= 5.83D-16 8.33D-09 XBig12= 2.92D+00 1.07D+00.
+ AX will form     9 AO Fock derivatives at one time.
+      9 vectors produced by pass  1 Test12= 5.83D-16 8.33D-09 XBig12= 1.15D-01 1.44D-01.
+      9 vectors produced by pass  2 Test12= 5.83D-16 8.33D-09 XBig12= 7.78D-04 1.42D-02.
+      9 vectors produced by pass  3 Test12= 5.83D-16 8.33D-09 XBig12= 7.10D-07 4.30D-04.
+      8 vectors produced by pass  4 Test12= 5.83D-16 8.33D-09 XBig12= 2.73D-10 8.53D-06.
+      3 vectors produced by pass  5 Test12= 5.83D-16 8.33D-09 XBig12= 6.27D-14 1.12D-07.
+ InvSVY:  IOpt=1 It=  1 EMax= 4.44D-16
+ Solved reduced A of dimension    47 with     9 vectors.
+ FullF1:  Do perturbations      1 to       3.
+ Isotropic polarizability for W=    0.000000        5.08 Bohr**3.
+ End of Minotr F.D. properties file   721 does not exist.
+ End of Minotr F.D. properties file   722 does not exist.
+ End of Minotr F.D. properties file   788 does not exist.
+ Leave Link 1002 at Thu Jul 31 11:46:40 2025, MaxMem=  6442450944 cpu:              19.1 elap:               0.5
+ (Enter /home/bwli/soft//g16/l601.exe)
+ Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
+
+ **********************************************************************
+
+            Population analysis using the SCF Density.
+
+ **********************************************************************
+
+ Alpha  occ. eigenvalues --  -19.13348  -0.99651  -0.53006  -0.36084  -0.28978
+ Alpha virt. eigenvalues --    0.06550   0.15268   0.80048   0.84879   0.89219
+ Alpha virt. eigenvalues --    0.89240   1.07367   1.17571   1.73998   1.74508
+ Alpha virt. eigenvalues --    1.78547   2.29893   2.59364   3.56652
+          Condensed to atoms (all electrons):
+               1          2          3
+     1  O    8.292274   0.247237   0.247237
+     2  H    0.247237   0.380379  -0.020990
+     3  H    0.247237  -0.020990   0.380379
+ Mulliken charges:
+               1
+     1  O   -0.786748
+     2  H    0.393374
+     3  H    0.393374
+ Sum of Mulliken charges =  -0.00000
+ Mulliken charges with hydrogens summed into heavy atoms:
+               1
+     1  O   -0.000000
+ APT charges:
+               1
+     1  O   -0.524140
+     2  H    0.262070
+     3  H    0.262070
+ Sum of APT charges =   0.00000
+ APT charges with hydrogens summed into heavy atoms:
+               1
+     1  O    0.000000
+ Electronic spatial extent (au):  <R**2>=             23.1056
+ Charge=             -0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              1.1542    Y=              1.6331    Z=              0.0000  Tot=              1.9998
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=             -3.9900   YY=             -4.8004   ZZ=             -7.1850
+   XY=             -0.2335   XZ=             -0.0000   YZ=              0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=              1.3351   YY=              0.5247   ZZ=             -1.8599
+   XY=             -0.2335   XZ=             -0.0000   YZ=              0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=             -2.6134  YYY=             -1.3752  ZZZ=              0.0000  XYY=             -2.1589
+  XXY=             -0.9339  XXZ=             -0.0000  XZZ=             -2.1422  YZZ=             -1.1386
+  YYZ=              0.0000  XYZ=              0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=             -6.3033 YYYY=             -5.6244 ZZZZ=             -5.1928 XXXY=             -0.4233
+ XXXZ=             -0.0000 YYYX=             -0.8950 YYYZ=              0.0000 ZZZX=             -0.0000
+ ZZZY=              0.0000 XXYY=             -3.0225 XXZZ=             -2.6811 YYZZ=             -2.1563
+ XXYZ=              0.0000 YYXZ=             -0.0000 ZZXY=             -0.2455
+ N-N= 9.157116023409D+00 E-N=-1.989174590256D+02  KE= 7.583703724817D+01
+  Exact polarizability:   6.596  -1.116   5.805   0.000  -0.000   2.843
+ Approx polarizability:   8.015  -1.365   7.048   0.000  -0.000   3.101
+ No NMR shielding tensors so no spin-rotation constants.
+ Leave Link  601 at Thu Jul 31 11:46:41 2025, MaxMem=  6442450944 cpu:               6.1 elap:               0.2
+ (Enter /home/bwli/soft//g16/l701.exe)
+ ... and contract with generalized density number  0.
+ Compute integral second derivatives.
+ Leave Link  701 at Thu Jul 31 11:46:42 2025, MaxMem=  6442450944 cpu:               9.4 elap:               0.3
+ (Enter /home/bwli/soft//g16/l702.exe)
+ L702 exits ... SP integral derivatives will be done elsewhere.
+ Leave Link  702 at Thu Jul 31 11:46:43 2025, MaxMem=  6442450944 cpu:               1.7 elap:               0.1
+ (Enter /home/bwli/soft//g16/l703.exe)
+ Integral derivatives from FoFJK, PRISM(SPDF).
+ Compute integral second derivatives, UseDBF=F ICtDFT=           0.
+ Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
+ FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
+ IRaf=         0 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=    100127 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Symmetry not used in FoFCou.
+ Leave Link  703 at Thu Jul 31 11:46:44 2025, MaxMem=  6442450944 cpu:              35.2 elap:               0.8
+ (Enter /home/bwli/soft//g16/l716.exe)
+ Dipole        = 4.54087017D-01 6.42518309D-01 2.32554128D-16
+ Polarizability= 6.59560434D+00-1.11642875D+00 5.80490429D+00
+                 1.92621132D-15-1.37779844D-15 2.84325849D+00
+ Full mass-weighted force constant matrix:
+ Low frequencies --- -544.2957 -290.4692    0.0009    0.0012    0.0018  107.1369
+ Low frequencies --- 1621.3301 3821.6419 3986.3183
+ Diagonal vibrational polarizability:
+        0.3453056       0.6303768       0.0000000
+ Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
+ activities (A**4/AMU), depolarization ratios for plane and unpolarized
+ incident light, reduced masses (AMU), force constants (mDyne/A),
+ and normal coordinates:
+                      1                      2                      3
+                      A                      A                      A
+ Frequencies --   1621.3301              3821.6419              3986.1600
+ Red. masses --      1.0863                 1.0418                 1.0868
+ Frc consts  --      1.6824                 8.9651                10.1741
+ IR Inten    --     88.8292                 2.9677                35.9184
+  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
+     1   8    -0.04  -0.06  -0.00    -0.03  -0.04   0.00    -0.06   0.04  -0.00
+     2   1    -0.00   0.71  -0.00     0.71  -0.04   0.00     0.71  -0.00  -0.00
+     3   1     0.67   0.23  -0.00    -0.27   0.65   0.00     0.24  -0.66  -0.00
+
+ -------------------
+ - Thermochemistry -
+ -------------------
+ Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
+ Atom     1 has atomic number  8 and mass  15.99491
+ Atom     2 has atomic number  1 and mass   1.00783
+ Atom     3 has atomic number  1 and mass   1.00783
+ Molecular mass:    18.01056 amu.
+ Principal axes and moments of inertia in atomic units:
+                           1         2         3
+     Eigenvalues --     1.96237   4.42403   6.38640
+           X            0.81664   0.57715   0.00000
+           Y           -0.57715   0.81664   0.00000
+           Z           -0.00000   0.00000   1.00000
+ This molecule is an asymmetric top.
+ Rotational symmetry number  2.
+ Rotational temperatures (Kelvin)     44.13749    19.57805    13.56225
+ Rotational constants (GHZ):         919.67597   407.94033   282.59138
+ Zero-point vibrational energy      56398.7 (Joules/Mol)
+                                   13.47962 (Kcal/Mol)
+ Vibrational temperatures:   2332.73  5498.49  5735.20
+          (Kelvin)
+ 
+ Zero-point correction=                           0.021481 (Hartree/Particle)
+ Thermal correction to Energy=                    0.024317
+ Thermal correction to Enthalpy=                  0.025261
+ Thermal correction to Gibbs Free Energy=         0.003865
+ Sum of electronic and zero-point Energies=            -76.386539
+ Sum of electronic and thermal Energies=               -76.383703
+ Sum of electronic and thermal Enthalpies=             -76.382759
+ Sum of electronic and thermal Free Energies=          -76.404154
+ 
+                     E (Thermal)             CV                S
+                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
+ Total                   15.259              6.010             45.030
+ Electronic               0.000              0.000              0.000
+ Translational            0.889              2.981             34.608
+ Rotational               0.889              2.981             10.415
+ Vibrational             13.481              0.049              0.007
+                       Q            Log10(Q)             Ln(Q)
+ Total Bot       0.166736D-01         -1.777970         -4.093927
+ Total V=0       0.126666D+09          8.102661         18.657067
+ Vib (Bot)       0.131687D-09         -9.880457        -22.750594
+ Vib (V=0)       0.100040D+01          0.000174          0.000400
+ Electronic      0.100000D+01          0.000000          0.000000
+ Translational   0.300431D+07          6.477745         14.915559
+ Rotational      0.421447D+02          1.624743          3.741109
+ 
+                                                         Title Card Required
+                                                             IR Spectrum
+ 
+     3     3                                                                     1                                                   
+     9     8                                                                     6                                                   
+     8     2                                                                     2                                                   
+     6     2                                                                     1                                                   
+ 
+     X     X                                                                     X                                                   
+     X                                                                           X                                                   
+     X                                                                           X                                                   
+     X                                                                           X                                                   
+     X                                                                           X                                                   
+     X                                                                           X                                                   
+     X                                                                           X                                                   
+     X                                                                           X                                                   
+                                                                                 X                                                   
+                                                                                 X                                                   
+                                                                                 X                                                   
+                                                                                 X                                                   
+                                                                                 X                                                   
+                                                                                 X                                                   
+                                                                                 X                                                   
+                                                                                 X                                                   
+                                                                                 X                                                   
+                                                                                 X                                                   
+                                                                                 X                                                   
+                                                                                 X                                                   
+ 
+ -------------------------------------------------------------------
+ Center     Atomic                   Forces (Hartrees/Bohr)
+ Number     Number              X              Y              Z
+ -------------------------------------------------------------------
+      1        8          -0.012127815   -0.017160737   -0.000000000
+      2        1           0.005534152    0.008954943   -0.000000000
+      3        1           0.006593663    0.008205794    0.000000000
+ -------------------------------------------------------------------
+ Cartesian Forces:  Max     0.017160737 RMS     0.008584250
+ Z-matrix is all fixed cartesians, so copy forces.
+ Force constants in Cartesian coordinates: 
+                1             2             3             4             5 
+      1  0.633669D+00
+      2 -0.143437D+00  0.532081D+00
+      3  0.000000D+00  0.000000D+00 -0.200692D-01
+      4 -0.536549D+00  0.276686D-01  0.000000D+00  0.547924D+00
+      5 -0.398358D-01 -0.463346D-01  0.000000D+00 -0.112639D-01  0.454248D-01
+      6  0.000000D+00  0.000000D+00  0.100320D-01  0.000000D+00  0.000000D+00
+      7 -0.971200D-01  0.115768D+00  0.000000D+00 -0.113758D-01  0.510998D-01
+      8  0.183273D+00 -0.485746D+00  0.000000D+00 -0.164047D-01  0.909873D-03
+      9  0.000000D+00  0.000000D+00  0.100373D-01  0.000000D+00  0.000000D+00
+                6             7             8             9 
+      6 -0.479578D-02
+      7  0.000000D+00  0.108496D+00
+      8  0.000000D+00 -0.166868D+00  0.484837D+00
+      9 -0.523620D-02  0.000000D+00  0.000000D+00 -0.480107D-02
+ Leave Link  716 at Thu Jul 31 11:46:47 2025, MaxMem=  6442450944 cpu:               5.0 elap:               0.2
+ (Enter /home/bwli/soft//g16/l103.exe)
+
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+ Berny optimization.
+ Search for a local minimum.
+ Step number   1 out of a maximum of    2
+ All quantities printed in internal units (Hartrees-Bohrs-Radians)
+ Second derivative matrix not updated -- analytic derivatives used.
+ The second derivative matrix:
+                          X1        Y1        Z1        X2        Y2
+           X1           0.63367
+           Y1          -0.14344   0.53208
+           Z1           0.00000  -0.00000  -0.02007
+           X2          -0.53655   0.02767   0.00000   0.54792
+           Y2          -0.03984  -0.04633   0.00000  -0.01126   0.04542
+           Z2           0.00000   0.00000   0.01003  -0.00000  -0.00000
+           X3          -0.09712   0.11577  -0.00000  -0.01138   0.05110
+           Y3           0.18327  -0.48575   0.00000  -0.01640   0.00091
+           Z3          -0.00000   0.00000   0.01004  -0.00000  -0.00000
+                          Z2        X3        Y3        Z3
+           Z2          -0.00480
+           X3           0.00000   0.10850
+           Y3           0.00000  -0.16687   0.48484
+           Z3          -0.00524   0.00000  -0.00000  -0.00480
+ ITU=  0
+     Eigenvalues ---    0.15097   0.76589   1.03419
+ Angle between quadratic step and forces=  43.70 degrees.
+ Linear search not attempted -- first point.
+ B after Tr=    -0.013183   -0.018654    0.000000
+         Rot=    1.000000    0.000000   -0.000000    0.000000 Ang=   0.00 deg.
+ Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
+                                 (Linear)    (Quad)   (Total)
+    X1        0.49041  -0.01213   0.00000  -0.02163  -0.03481   0.45560
+    Y1        0.19617  -0.01716   0.00000  -0.03061  -0.04926   0.14691
+    Z1        0.00000  -0.00000   0.00000   0.00000   0.00000   0.00000
+    X2        2.30455   0.00553   0.00000  -0.00619  -0.01938   2.28517
+    Y2        0.19617   0.00895   0.00000   0.06928   0.05063   0.24679
+    Z2        0.00000  -0.00000   0.00000   0.00000  -0.00000  -0.00000
+    X3       -0.11516   0.00659   0.00000   0.06737   0.05419  -0.06097
+    Y3        1.90625   0.00821   0.00000   0.01729  -0.00137   1.90488
+    Z3        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
+         Item               Value     Threshold  Converged?
+ Maximum Force            0.017161     0.000450     NO 
+ RMS     Force            0.008584     0.000300     NO 
+ Maximum Displacement     0.054191     0.001800     NO 
+ RMS     Displacement     0.032516     0.001200     NO 
+ Predicted change in Energy=-9.798810D-04
+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
+
+ Leave Link  103 at Thu Jul 31 11:46:47 2025, MaxMem=  6442450944 cpu:               7.1 elap:               0.2
+ (Enter /home/bwli/soft//g16/l9999.exe)
+
+ ----------------------------------------------------------------------
+
+ Electric dipole moment (input orientation):
+ (Debye = 10**-18 statcoulomb cm , SI units = C m)
+                  (au)            (Debye)         (10**-30 SI)
+   Tot        0.786781D+00      0.199980D+01      0.667061D+01
+   x          0.454087D+00      0.115417D+01      0.384991D+01
+   y          0.642518D+00      0.163312D+01      0.544750D+01
+   z          0.000000D+00      0.000000D+00      0.000000D+00
+
+ Dipole polarizability, Alpha (input orientation).
+ (esu units = cm**3 , SI units = C**2 m**2 J**-1)
+ Alpha(0;0):
+               (au)            (10**-24 esu)      (10**-40 SI)
+   iso        0.508126D+01      0.752964D+00      0.837786D+00
+   aniso      0.393415D+01      0.582981D+00      0.648654D+00
+   xx         0.659560D+01      0.977368D+00      0.108747D+01
+   yx        -0.111643D+01     -0.165438D+00     -0.184074D+00
+   yy         0.580490D+01      0.860198D+00      0.957099D+00
+   zx         0.000000D+00      0.000000D+00      0.000000D+00
+   zy         0.000000D+00      0.000000D+00      0.000000D+00
+   zz         0.284326D+01      0.421327D+00      0.468790D+00
+
+ ----------------------------------------------------------------------
+
+ Dipole orientation:
+     8          0.23460157         -0.16579998          0.44323647
+     1          1.44445586         -1.02084041          1.49025692
+     1         -0.97525268          0.68924041          1.49025700
+
+ Electric dipole moment (dipole orientation):
+ (Debye = 10**-18 statcoulomb cm , SI units = C m)
+                  (au)            (Debye)         (10**-30 SI)
+   Tot        0.786781D+00      0.199980D+01      0.667061D+01
+   x          0.000000D+00      0.000000D+00      0.000000D+00
+   y          0.000000D+00      0.000000D+00      0.000000D+00
+   z          0.786781D+00      0.199980D+01      0.667061D+01
+
+ Dipole polarizability, Alpha (dipole orientation).
+ (esu units = cm**3 , SI units = C**2 m**2 J**-1)
+ Alpha(0;0):
+               (au)            (10**-24 esu)      (10**-40 SI)
+   iso        0.508126D+01      0.752964D+00      0.837786D+00
+   aniso      0.393415D+01      0.582981D+00      0.648654D+00
+   xx         0.587191D+01      0.870127D+00      0.968147D+00
+   yx        -0.214044D+01     -0.317180D+00     -0.352910D+00
+   yy         0.435597D+01      0.645488D+00      0.718202D+00
+   zx         0.000000D+00      0.000000D+00      0.000000D+00
+   zy         0.000000D+00      0.000000D+00      0.000000D+00
+   zz         0.501589D+01      0.743278D+00      0.827009D+00
+
+ ----------------------------------------------------------------------
+
+ Test job not archived.
+ 1\1\GINC-MASTER\Freq\RB3LYP\6-31G(d)\H2O1\BWLI\31-Jul-2025\0\\#P b3lyp
+  6-31g* freq nosymm\\Title Card Required\\0,1\O,0.25951557,0.10380623,
+ 0.\H,1.21951557,0.10380623,0.\H,-0.06093902,1.00874206,0.\\Version=ES6
+ 4L-G16RevB.01\HF=-76.4080197\RMSD=8.716e-10\RMSF=8.584e-03\ZeroPoint=0
+ .0214811\Thermal=0.0243167\Dipole=0.454087,0.6425183,0.\DipoleDeriv=-0
+ .4218905,0.0321989,0.,0.0321987,-0.3990856,0.,0.,0.,-0.7514445,0.11880
+ 82,-0.0380562,0.,-0.0593969,0.2916792,0.,0.,0.,0.3757222,0.3030823,0.0
+ 058573,0.,0.0271982,0.1074064,0.,0.,0.,0.3757223\Polar=6.5956043,-1.11
+ 64287,5.8049043,0.,0.,2.8432585\Quadrupole=0.9926505,0.390137,-1.38278
+ 75,-0.1736145,0.,0.\PG=C02V [C2(O1),SGV(H2)]\NImag=0\\0.63366863,-0.14
+ 343674,0.53208110,0.,0.,-0.02006924,-0.53654867,0.02766860,0.,0.547924
+ 48,-0.03983584,-0.04633463,0.,-0.01126391,0.04542476,0.,0.,0.01003198,
+ 0.,0.,-0.00479578,-0.09711996,0.11576814,0.,-0.01137581,0.05109975,0.,
+ 0.10849577,0.18327258,-0.48574647,0.,-0.01640469,0.00090987,0.,-0.1668
+ 6789,0.48483660,0.,0.,0.01003727,0.,0.,-0.00523620,0.,0.,-0.00480107\\
+ 0.01212782,0.01716074,0.,-0.00553415,-0.00895494,0.,-0.00659366,-0.008
+ 20579,0.\\\@
+
+
+ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL
+ SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME
+ ESSENTIAL.
+
+           -- JOHN CORCORAN IN
+              PAUL DICKSON'S "THE OFFICIAL RULES"
+ Job cpu time:       0 days  0 hours  3 minutes 19.4 seconds.
+ Elapsed time:       0 days  0 hours  0 minutes  6.3 seconds.
+ File lengths (MBytes):  RWF=     17 Int=      0 D2E=      0 Chk=      2 Scr=      2
+ Normal termination of Gaussian 16 at Thu Jul 31 11:46:48 2025.
diff --git a/tests/test_gaussian_fchk.py b/tests/test_gaussian_fchk.py
new file mode 100644
index 000000000..0da31a90f
--- /dev/null
+++ b/tests/test_gaussian_fchk.py
@@ -0,0 +1,181 @@
+from __future__ import annotations
+
+import unittest
+
+import numpy as np
+from context import dpdata
+
+
+class TestGaussianLoadFchk(unittest.TestCase):
+    def setUp(self):
+        self.system = dpdata.LabeledSystem(
+            "gaussian/waterfreq.gaussianfchk", fmt="gaussian/fchk"
+        )
+        self.atom_names = ["H", "O"]
+        self.atom_numbs = [2, 1]
+        self.nframes = 1
+        self.atom_types = [1, 0, 0]
+
+    def test_atom_names(self):
+        """Test that atom names are correctly read."""
+        self.assertEqual(self.system.data["atom_names"], self.atom_names)
+
+    def test_atom_numbs(self):
+        """Test that atom numbers are correctly read."""
+        self.assertEqual(self.system.data["atom_numbs"], self.atom_numbs)
+
+    def test_nframes(self):
+        """Test that number of frames is correct."""
+        self.assertEqual(len(self.system), self.nframes)
+
+    def test_atom_types(self):
+        """Test that atom types are correctly assigned."""
+        for ii in range(len(self.atom_types)):
+            self.assertEqual(self.system.data["atom_types"][ii], self.atom_types[ii])
+
+    def test_nopbc(self):
+        """Test that nopbc is set to True for fchk files."""
+        self.assertEqual(self.system.nopbc, True)
+
+    def test_energies_exist(self):
+        """Test that energies are present and have correct shape."""
+        self.assertIn("energies", self.system.data)
+        self.assertEqual(len(self.system.data["energies"]), 1)
+        self.assertIsInstance(self.system.data["energies"], np.ndarray)
+
+    def test_forces_exist(self):
+        """Test that forces are present and have correct shape."""
+        self.assertIn("forces", self.system.data)
+        self.assertEqual(self.system.data["forces"].shape, (1, 3, 3))
+        self.assertIsInstance(self.system.data["forces"], np.ndarray)
+
+    def test_hessian_exist(self):
+        """Test that hessian matrix is present and has correct shape."""
+        self.assertIn("hessian", self.system.data)
+        self.assertEqual(self.system.data["hessian"].shape, (1, 3, 3, 3, 3))
+        self.assertIsInstance(self.system.data["hessian"], np.ndarray)
+
+    def test_coords_exist(self):
+        """Test that coordinates are present and have correct shape."""
+        self.assertIn("coords", self.system.data)
+        self.assertEqual(self.system.data["coords"].shape, (1, 3, 3))
+        self.assertIsInstance(self.system.data["coords"], np.ndarray)
+
+    def test_cells_exist(self):
+        """Test that cells are present and have correct shape."""
+        self.assertIn("cells", self.system.data)
+        self.assertEqual(self.system.data["cells"].shape, (1, 3, 3))
+        self.assertIsInstance(self.system.data["cells"], np.ndarray)
+
+    def test_orig_exist(self):
+        """Test that origin is present and has correct shape."""
+        self.assertIn("orig", self.system.data)
+        self.assertEqual(self.system.data["orig"].shape, (3,))
+        self.assertIsInstance(self.system.data["orig"], np.ndarray)
+
+
+class TestGaussianFchkVsLog(unittest.TestCase):
+    """Test to compare results from fchk and log files."""
+
+    def setUp(self):
+        # Load both fchk and log files
+        self.system_fchk = dpdata.LabeledSystem(
+            "gaussian/waterfreq.gaussianfchk", fmt="gaussian/fchk"
+        )
+        self.system_log = dpdata.LabeledSystem(
+            "gaussian/waterfreq.gaussianlog", fmt="gaussian/log"
+        )
+
+        # Get conversion factors from dpdata
+        from dpdata.unit import EnergyConversion, ForceConversion, LengthConversion
+
+        self.energy_convert = EnergyConversion("hartree", "eV").value()
+        self.force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value()
+        self.length_convert = LengthConversion("bohr", "angstrom").value()
+
+    def test_energies_consistency(self):
+        """Test that energies from fchk and log files are consistent."""
+        # Check that both files have energies
+        self.assertIn("energies", self.system_fchk.data)
+        self.assertIn("energies", self.system_log.data)
+
+        # Check that energies have the same length
+        self.assertEqual(
+            len(self.system_fchk.data["energies"]),
+            len(self.system_log.data["energies"]),
+        )
+
+        # Check that energies are equal (allowing for small numerical differences)
+        fchk_energy = self.system_fchk.data["energies"][0]
+        log_energy = self.system_log.data["energies"][0]
+        self.assertAlmostEqual(fchk_energy, log_energy, places=6)
+
+    def test_forces_consistency(self):
+        """Test that forces from fchk and log files are consistent."""
+        # Check that both files have forces
+        self.assertIn("forces", self.system_fchk.data)
+        self.assertIn("forces", self.system_log.data)
+
+        # Check that forces have the same shape
+        self.assertEqual(
+            self.system_fchk.data["forces"].shape, self.system_log.data["forces"].shape
+        )
+
+        # Check that forces are equal (allowing for small numerical differences)
+        fchk_forces = self.system_fchk.data["forces"][0]
+        log_forces = self.system_log.data["forces"][0]
+        np.testing.assert_array_almost_equal(fchk_forces, log_forces, decimal=6)
+
+    def test_coordinates_consistency(self):
+        """Test that coordinates from fchk and log files are consistent."""
+        # Check that both files have coordinates
+        self.assertIn("coords", self.system_fchk.data)
+        self.assertIn("coords", self.system_log.data)
+
+        # Check that coordinates have the same shape
+        self.assertEqual(
+            self.system_fchk.data["coords"].shape, self.system_log.data["coords"].shape
+        )
+
+        # Check that coordinates are equal (allowing for small numerical differences)
+        fchk_coords = self.system_fchk.data["coords"][0]
+        log_coords = self.system_log.data["coords"][0]
+        np.testing.assert_array_almost_equal(fchk_coords, log_coords, decimal=6)
+
+    def test_atom_info_consistency(self):
+        """Test that atom information is consistent between fchk and log files."""
+        # Check atom names
+        self.assertEqual(
+            self.system_fchk.data["atom_names"], self.system_log.data["atom_names"]
+        )
+
+        # Check atom numbers
+        self.assertEqual(
+            self.system_fchk.data["atom_numbs"], self.system_log.data["atom_numbs"]
+        )
+
+        # Check atom types
+        np.testing.assert_array_equal(
+            self.system_fchk.data["atom_types"], self.system_log.data["atom_types"]
+        )
+
+    def test_system_properties_consistency(self):
+        """Test that system properties are consistent between fchk and log files."""
+        # Check number of frames
+        self.assertEqual(len(self.system_fchk), len(self.system_log))
+
+        # Check nopbc property
+        self.assertEqual(self.system_fchk.nopbc, self.system_log.nopbc)
+
+        # Check that both have the same data keys
+        fchk_keys = set(self.system_fchk.data.keys())
+        log_keys = set(self.system_log.data.keys())
+
+        # fchk has hessian, log doesn't, so we exclude it from comparison
+        fchk_keys.discard("hessian")
+
+        self.assertEqual(fchk_keys, log_keys)
+
+
+if __name__ == "__main__":
+    unittest.main()