diff --git a/pyproject.toml b/pyproject.toml
index f10e4d0..9a63ce3 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -5,7 +5,8 @@ requires = ['flit_core>=3.4,<4']
 [project]
 authors = [
   {name = 'Sebastiaan P. Huber', email = 'mail@sphuber.net'},
-  {name = 'Adam Grofe', email = 'v-adamgrofe@microsoft.com'}
+  {name = 'Adam Grofe', email = 'adamgrofe@microsoft.com'},
+  {name = 'Conrad Johnston', email = 'conrad.johnston@microsoft.com'}
 ]
 classifiers = [
   'Development Status :: 3 - Alpha',
@@ -20,19 +21,18 @@ classifiers = [
   'Topic :: Scientific/Engineering'
 ]
 dependencies = [
-  'aiida-core[atomic_tools]~=2.5',
+  'aiida-core[atomic_tools]~=2.6',
   'aiida-shell>=0.5.3',
-  'dill',
   'numpy',
   'pint',
-  'pyscf[geomopt]~=2.2,<2.4'
+  'pyscf[geomopt] ~= 2.7'
 ]
 dynamic = ['description', 'version']
 keywords = ['aiida', 'workflows', 'pyscf']
 license = {file = 'LICENSE.txt'}
 name = 'aiida-pyscf'
 readme = 'README.md'
-requires-python = '>=3.9'
+requires-python = '>=3.9,<3.12'
 
 [project.entry-points.'aiida.calculations']
 'pyscf.base' = 'aiida_pyscf.calculations.base:PyscfCalculation'
@@ -51,7 +51,7 @@ pre-commit = [
 tests = [
   'packaging',
   'pgtest~=1.3,>=1.3.1',
-  'pytest~=7.2',
+  'pytest~=8.3',
   'pytest-regressions'
 ]
 
diff --git a/src/aiida_pyscf/calculations/templates/results.py.j2 b/src/aiida_pyscf/calculations/templates/results.py.j2
index a9a70f8..024efd3 100644
--- a/src/aiida_pyscf/calculations/templates/results.py.j2
+++ b/src/aiida_pyscf/calculations/templates/results.py.j2
@@ -1,7 +1,7 @@
 # Section: Results
 def write_results_and_exit(results):
-    import dill
     import json
+    import pickle
     import sys
 
     results['timings']['total'] = time.perf_counter() - time_start
@@ -11,11 +11,8 @@ def write_results_and_exit(results):
 
     {% if results.pickle_model %}
     with open('{{ results.filename_model }}', 'wb') as handle:
-        # Need to unset the ``_chkfile`` attribute as it contains an open file handle which cannot be unpickled.
-        mean_field_run._chkfile = None
-        # Need to unset the ``opt`` attribute as it contains ctypes objects containing pointers which cannot be pickled.
-        mean_field_run.opt = None
-        dill.dump(mean_field_run, handle)
+        pickle.dump(mean_field_run, handle)
+
     {% endif %}
 
     sys.exit(0)
diff --git a/src/aiida_pyscf/parsers/base.py b/src/aiida_pyscf/parsers/base.py
index ec57dce..d7d72ea 100644
--- a/src/aiida_pyscf/parsers/base.py
+++ b/src/aiida_pyscf/parsers/base.py
@@ -4,8 +4,8 @@
 
 import json
 import pathlib
+import pickle
 
-import dill
 import numpy
 from aiida.engine import ExitCode
 from aiida.orm import ArrayData, Dict, FolderData, SinglefileData, TrajectoryData
@@ -54,11 +54,11 @@ def parse(self, retrieved_temporary_folder: str | None = None, **kwargs):  # noq
 
         try:
             with retrieved.open(PyscfCalculation.FILENAME_MODEL, 'rb') as handle:
-                model = dill.load(handle)
+                model = pickle.load(handle)
         except FileNotFoundError:
             if parameters.get('results', {}).get('pickle_model', True):
                 self.logger.warning(f'The pickled model file `{PyscfCalculation.FILENAME_MODEL}` could not be read.')
-        except dill.UnpicklingError:
+        except pickle.UnpicklingError:
             self.logger.warning(f'The pickled model file `{PyscfCalculation.FILENAME_MODEL}` could not be unpickled.')
         else:
             self.out('model', PickledData(model))
diff --git a/tests/calculations/test_base/test_checkpoint.pyr b/tests/calculations/test_base/test_checkpoint.pyr
index af93197..84105bd 100644
--- a/tests/calculations/test_base/test_checkpoint.pyr
+++ b/tests/calculations/test_base/test_checkpoint.pyr
@@ -14,8 +14,8 @@ def main():
 
     # Section: Results
     def write_results_and_exit(results):
-        import dill
         import json
+        import pickle
         import sys
 
         results['timings']['total'] = time.perf_counter() - time_start
@@ -24,14 +24,10 @@ def main():
             json.dump(results, handle)
 
         with open('model.pickle', 'wb') as handle:
-            # Need to unset the ``_chkfile`` attribute as it contains an open file handle which cannot be unpickled.
-            mean_field_run._chkfile = None
-            # Need to unset the ``opt`` attribute as it contains ctypes objects containing pointers which cannot be pickled.
-            mean_field_run.opt = None
-            dill.dump(mean_field_run, handle)
+            pickle.dump(mean_field_run, handle)
 
-        sys.exit(0)
 
+        sys.exit(0)
     # Section: Structure definition
     from pyscf import gto
     structure = gto.Mole()
diff --git a/tests/calculations/test_base/test_default.pyr b/tests/calculations/test_base/test_default.pyr
index 448ce84..65b6942 100644
--- a/tests/calculations/test_base/test_default.pyr
+++ b/tests/calculations/test_base/test_default.pyr
@@ -14,8 +14,8 @@ def main():
 
     # Section: Results
     def write_results_and_exit(results):
-        import dill
         import json
+        import pickle
         import sys
 
         results['timings']['total'] = time.perf_counter() - time_start
@@ -24,14 +24,10 @@ def main():
             json.dump(results, handle)
 
         with open('model.pickle', 'wb') as handle:
-            # Need to unset the ``_chkfile`` attribute as it contains an open file handle which cannot be unpickled.
-            mean_field_run._chkfile = None
-            # Need to unset the ``opt`` attribute as it contains ctypes objects containing pointers which cannot be pickled.
-            mean_field_run.opt = None
-            dill.dump(mean_field_run, handle)
+            pickle.dump(mean_field_run, handle)
 
-        sys.exit(0)
 
+        sys.exit(0)
     # Section: Structure definition
     from pyscf import gto
     structure = gto.Mole()
diff --git a/tests/calculations/test_base/test_parameters_cubegen_parameters0_.pyr b/tests/calculations/test_base/test_parameters_cubegen_parameters0_.pyr
index 65f8683..68ffdff 100644
--- a/tests/calculations/test_base/test_parameters_cubegen_parameters0_.pyr
+++ b/tests/calculations/test_base/test_parameters_cubegen_parameters0_.pyr
@@ -14,8 +14,8 @@ def main():
 
     # Section: Results
     def write_results_and_exit(results):
-        import dill
         import json
+        import pickle
         import sys
 
         results['timings']['total'] = time.perf_counter() - time_start
@@ -24,14 +24,10 @@ def main():
             json.dump(results, handle)
 
         with open('model.pickle', 'wb') as handle:
-            # Need to unset the ``_chkfile`` attribute as it contains an open file handle which cannot be unpickled.
-            mean_field_run._chkfile = None
-            # Need to unset the ``opt`` attribute as it contains ctypes objects containing pointers which cannot be pickled.
-            mean_field_run.opt = None
-            dill.dump(mean_field_run, handle)
+            pickle.dump(mean_field_run, handle)
 
-        sys.exit(0)
 
+        sys.exit(0)
     # Section: Structure definition
     from pyscf import gto
     structure = gto.Mole()
diff --git a/tests/calculations/test_base/test_parameters_cubegen_parameters1_.pyr b/tests/calculations/test_base/test_parameters_cubegen_parameters1_.pyr
index 4c53af2..2657a5b 100644
--- a/tests/calculations/test_base/test_parameters_cubegen_parameters1_.pyr
+++ b/tests/calculations/test_base/test_parameters_cubegen_parameters1_.pyr
@@ -14,8 +14,8 @@ def main():
 
     # Section: Results
     def write_results_and_exit(results):
-        import dill
         import json
+        import pickle
         import sys
 
         results['timings']['total'] = time.perf_counter() - time_start
@@ -24,14 +24,10 @@ def main():
             json.dump(results, handle)
 
         with open('model.pickle', 'wb') as handle:
-            # Need to unset the ``_chkfile`` attribute as it contains an open file handle which cannot be unpickled.
-            mean_field_run._chkfile = None
-            # Need to unset the ``opt`` attribute as it contains ctypes objects containing pointers which cannot be pickled.
-            mean_field_run.opt = None
-            dill.dump(mean_field_run, handle)
+            pickle.dump(mean_field_run, handle)
 
-        sys.exit(0)
 
+        sys.exit(0)
     # Section: Structure definition
     from pyscf import gto
     structure = gto.Mole()
diff --git a/tests/calculations/test_base/test_parameters_cubegen_parameters2_.pyr b/tests/calculations/test_base/test_parameters_cubegen_parameters2_.pyr
index ee5ee85..3d7edbd 100644
--- a/tests/calculations/test_base/test_parameters_cubegen_parameters2_.pyr
+++ b/tests/calculations/test_base/test_parameters_cubegen_parameters2_.pyr
@@ -14,8 +14,8 @@ def main():
 
     # Section: Results
     def write_results_and_exit(results):
-        import dill
         import json
+        import pickle
         import sys
 
         results['timings']['total'] = time.perf_counter() - time_start
@@ -24,14 +24,10 @@ def main():
             json.dump(results, handle)
 
         with open('model.pickle', 'wb') as handle:
-            # Need to unset the ``_chkfile`` attribute as it contains an open file handle which cannot be unpickled.
-            mean_field_run._chkfile = None
-            # Need to unset the ``opt`` attribute as it contains ctypes objects containing pointers which cannot be pickled.
-            mean_field_run.opt = None
-            dill.dump(mean_field_run, handle)
+            pickle.dump(mean_field_run, handle)
 
-        sys.exit(0)
 
+        sys.exit(0)
     # Section: Structure definition
     from pyscf import gto
     structure = gto.Mole()
diff --git a/tests/calculations/test_base/test_parameters_cubegen_parameters3_.pyr b/tests/calculations/test_base/test_parameters_cubegen_parameters3_.pyr
index 0024f46..e118d7e 100644
--- a/tests/calculations/test_base/test_parameters_cubegen_parameters3_.pyr
+++ b/tests/calculations/test_base/test_parameters_cubegen_parameters3_.pyr
@@ -14,8 +14,8 @@ def main():
 
     # Section: Results
     def write_results_and_exit(results):
-        import dill
         import json
+        import pickle
         import sys
 
         results['timings']['total'] = time.perf_counter() - time_start
@@ -24,14 +24,10 @@ def main():
             json.dump(results, handle)
 
         with open('model.pickle', 'wb') as handle:
-            # Need to unset the ``_chkfile`` attribute as it contains an open file handle which cannot be unpickled.
-            mean_field_run._chkfile = None
-            # Need to unset the ``opt`` attribute as it contains ctypes objects containing pointers which cannot be pickled.
-            mean_field_run.opt = None
-            dill.dump(mean_field_run, handle)
+            pickle.dump(mean_field_run, handle)
 
-        sys.exit(0)
 
+        sys.exit(0)
     # Section: Structure definition
     from pyscf import gto
     structure = gto.Mole()
diff --git a/tests/calculations/test_base/test_parameters_fcidump.pyr b/tests/calculations/test_base/test_parameters_fcidump.pyr
index c8862c3..23bef76 100644
--- a/tests/calculations/test_base/test_parameters_fcidump.pyr
+++ b/tests/calculations/test_base/test_parameters_fcidump.pyr
@@ -14,8 +14,8 @@ def main():
 
     # Section: Results
     def write_results_and_exit(results):
-        import dill
         import json
+        import pickle
         import sys
 
         results['timings']['total'] = time.perf_counter() - time_start
@@ -24,14 +24,10 @@ def main():
             json.dump(results, handle)
 
         with open('model.pickle', 'wb') as handle:
-            # Need to unset the ``_chkfile`` attribute as it contains an open file handle which cannot be unpickled.
-            mean_field_run._chkfile = None
-            # Need to unset the ``opt`` attribute as it contains ctypes objects containing pointers which cannot be pickled.
-            mean_field_run.opt = None
-            dill.dump(mean_field_run, handle)
+            pickle.dump(mean_field_run, handle)
 
-        sys.exit(0)
 
+        sys.exit(0)
     # Section: Structure definition
     from pyscf import gto
     structure = gto.Mole()
diff --git a/tests/calculations/test_base/test_parameters_hessian.pyr b/tests/calculations/test_base/test_parameters_hessian.pyr
index 0bd2703..1afbac2 100644
--- a/tests/calculations/test_base/test_parameters_hessian.pyr
+++ b/tests/calculations/test_base/test_parameters_hessian.pyr
@@ -14,8 +14,8 @@ def main():
 
     # Section: Results
     def write_results_and_exit(results):
-        import dill
         import json
+        import pickle
         import sys
 
         results['timings']['total'] = time.perf_counter() - time_start
@@ -24,14 +24,10 @@ def main():
             json.dump(results, handle)
 
         with open('model.pickle', 'wb') as handle:
-            # Need to unset the ``_chkfile`` attribute as it contains an open file handle which cannot be unpickled.
-            mean_field_run._chkfile = None
-            # Need to unset the ``opt`` attribute as it contains ctypes objects containing pointers which cannot be pickled.
-            mean_field_run.opt = None
-            dill.dump(mean_field_run, handle)
+            pickle.dump(mean_field_run, handle)
 
-        sys.exit(0)
 
+        sys.exit(0)
     # Section: Structure definition
     from pyscf import gto
     structure = gto.Mole()
diff --git a/tests/calculations/test_base/test_parameters_mean_field.pyr b/tests/calculations/test_base/test_parameters_mean_field.pyr
index 99b622d..fc5fe88 100644
--- a/tests/calculations/test_base/test_parameters_mean_field.pyr
+++ b/tests/calculations/test_base/test_parameters_mean_field.pyr
@@ -14,8 +14,8 @@ def main():
 
     # Section: Results
     def write_results_and_exit(results):
-        import dill
         import json
+        import pickle
         import sys
 
         results['timings']['total'] = time.perf_counter() - time_start
@@ -24,14 +24,10 @@ def main():
             json.dump(results, handle)
 
         with open('model.pickle', 'wb') as handle:
-            # Need to unset the ``_chkfile`` attribute as it contains an open file handle which cannot be unpickled.
-            mean_field_run._chkfile = None
-            # Need to unset the ``opt`` attribute as it contains ctypes objects containing pointers which cannot be pickled.
-            mean_field_run.opt = None
-            dill.dump(mean_field_run, handle)
+            pickle.dump(mean_field_run, handle)
 
-        sys.exit(0)
 
+        sys.exit(0)
     # Section: Structure definition
     from pyscf import gto
     structure = gto.Mole()
diff --git a/tests/calculations/test_base/test_parameters_mean_field_localize_orbitals.pyr b/tests/calculations/test_base/test_parameters_mean_field_localize_orbitals.pyr
index 060da34..6d35fd6 100644
--- a/tests/calculations/test_base/test_parameters_mean_field_localize_orbitals.pyr
+++ b/tests/calculations/test_base/test_parameters_mean_field_localize_orbitals.pyr
@@ -14,8 +14,8 @@ def main():
 
     # Section: Results
     def write_results_and_exit(results):
-        import dill
         import json
+        import pickle
         import sys
 
         results['timings']['total'] = time.perf_counter() - time_start
@@ -24,14 +24,10 @@ def main():
             json.dump(results, handle)
 
         with open('model.pickle', 'wb') as handle:
-            # Need to unset the ``_chkfile`` attribute as it contains an open file handle which cannot be unpickled.
-            mean_field_run._chkfile = None
-            # Need to unset the ``opt`` attribute as it contains ctypes objects containing pointers which cannot be pickled.
-            mean_field_run.opt = None
-            dill.dump(mean_field_run, handle)
+            pickle.dump(mean_field_run, handle)
 
-        sys.exit(0)
 
+        sys.exit(0)
     # Section: Structure definition
     from pyscf import gto
     structure = gto.Mole()
diff --git a/tests/calculations/test_base/test_parameters_optimizer.pyr b/tests/calculations/test_base/test_parameters_optimizer.pyr
index b8ea31c..4871c94 100644
--- a/tests/calculations/test_base/test_parameters_optimizer.pyr
+++ b/tests/calculations/test_base/test_parameters_optimizer.pyr
@@ -14,8 +14,8 @@ def main():
 
     # Section: Results
     def write_results_and_exit(results):
-        import dill
         import json
+        import pickle
         import sys
 
         results['timings']['total'] = time.perf_counter() - time_start
@@ -24,14 +24,10 @@ def main():
             json.dump(results, handle)
 
         with open('model.pickle', 'wb') as handle:
-            # Need to unset the ``_chkfile`` attribute as it contains an open file handle which cannot be unpickled.
-            mean_field_run._chkfile = None
-            # Need to unset the ``opt`` attribute as it contains ctypes objects containing pointers which cannot be pickled.
-            mean_field_run.opt = None
-            dill.dump(mean_field_run, handle)
+            pickle.dump(mean_field_run, handle)
 
-        sys.exit(0)
 
+        sys.exit(0)
     # Section: Structure definition
     from pyscf import gto
     structure = gto.Mole()
diff --git a/tests/calculations/test_base/test_parameters_pickle_model.pyr b/tests/calculations/test_base/test_parameters_pickle_model.pyr
index 7f03730..cbc8558 100644
--- a/tests/calculations/test_base/test_parameters_pickle_model.pyr
+++ b/tests/calculations/test_base/test_parameters_pickle_model.pyr
@@ -14,8 +14,8 @@ def main():
 
     # Section: Results
     def write_results_and_exit(results):
-        import dill
         import json
+        import pickle
         import sys
 
         results['timings']['total'] = time.perf_counter() - time_start
@@ -25,7 +25,6 @@ def main():
 
 
         sys.exit(0)
-
     # Section: Structure definition
     from pyscf import gto
     structure = gto.Mole()
diff --git a/tests/calculations/test_base/test_parameters_structure.pyr b/tests/calculations/test_base/test_parameters_structure.pyr
index d1107c8..cd7eb84 100644
--- a/tests/calculations/test_base/test_parameters_structure.pyr
+++ b/tests/calculations/test_base/test_parameters_structure.pyr
@@ -14,8 +14,8 @@ def main():
 
     # Section: Results
     def write_results_and_exit(results):
-        import dill
         import json
+        import pickle
         import sys
 
         results['timings']['total'] = time.perf_counter() - time_start
@@ -24,14 +24,10 @@ def main():
             json.dump(results, handle)
 
         with open('model.pickle', 'wb') as handle:
-            # Need to unset the ``_chkfile`` attribute as it contains an open file handle which cannot be unpickled.
-            mean_field_run._chkfile = None
-            # Need to unset the ``opt`` attribute as it contains ctypes objects containing pointers which cannot be pickled.
-            mean_field_run.opt = None
-            dill.dump(mean_field_run, handle)
+            pickle.dump(mean_field_run, handle)
 
-        sys.exit(0)
 
+        sys.exit(0)
     # Section: Structure definition
     from pyscf import gto
     structure = gto.Mole()
diff --git a/tests/parsers/fixtures/base/model_valid/aiida.out b/tests/parsers/fixtures/base/model_valid/aiida.out
index df54e87..b1d53b7 100644
--- a/tests/parsers/fixtures/base/model_valid/aiida.out
+++ b/tests/parsers/fixtures/base/model_valid/aiida.out
@@ -1,6 +1,6 @@
-converged SCF energy = -107.500603311882
+converged SCF energy = -107.882375574486
 --------------- RHF gradients ---------------
          x                y                z
-0 N    -0.0000000000    -0.0000000000    -0.0139867876
-1 N     0.0000000000     0.0000000000     0.0139867876
+0 N    -1.6236784581     0.0000000000     0.0000000000
+1 N     1.6236784581    -0.0000000000    -0.0000000000
 ----------------------------------------------
diff --git a/tests/parsers/fixtures/base/model_valid/model.pickle b/tests/parsers/fixtures/base/model_valid/model.pickle
index 8ac4c8d..d0dbaa1 100644
Binary files a/tests/parsers/fixtures/base/model_valid/model.pickle and b/tests/parsers/fixtures/base/model_valid/model.pickle differ
diff --git a/tests/parsers/fixtures/base/model_valid/results.json b/tests/parsers/fixtures/base/model_valid/results.json
index b510be0..990ab38 100644
--- a/tests/parsers/fixtures/base/model_valid/results.json
+++ b/tests/parsers/fixtures/base/model_valid/results.json
@@ -1 +1 @@
-{"mean_field": {"is_converged": true}}
+{"timings": {"mean_field": 1.470824640000501, "total": 1.8824531299978844}, "mean_field": {"is_converged": true, "total_energy": -107.88237557448636, "forces": [[1.623678458070622, -3.4176827611007896e-17, -5.142126036397646e-19], [-1.6236784580706132, 3.4176827611003403e-17, 5.142126036398054e-19]], "molecular_orbitals": {"energies": [-15.810645505938895, -15.810577922503473, -1.0107325201009896, -0.9868371812252065, -0.361871486289105, -0.3358060054007162, -0.335806005400715, -0.15378168325421276, -0.15378168325421246, -0.11613780565825099, 0.19550741122997056, 0.2452470642031226, 0.4631816876555856, 0.463181687655586, 0.48652884967963145, 0.4865288496796321, 0.5409516491819545, 0.5454150477087832, 0.5454150477087847, 0.5495541829976925, 0.6054289055182531, 0.6054289055182537, 0.856025492082369, 0.9032311480142234, 0.9032311480142284, 0.9863706858235386, 0.9863706858235435, 1.1521564057499971, 1.1829750201996279, 1.3377593149108744, 2.569682822219137, 2.5696828222191392, 2.57094134411617, 2.5709413441161706, 2.591862059955579, 2.5918620599555795, 2.5978335614966297, 2.6254948183268487, 2.625494818326852, 2.6433822153829927], "labels": ["0 N 1s    ", "0 N 2s    ", "0 N 3s    ", "0 N 4s    ", "0 N 2px   ", "0 N 2py   ", "0 N 2pz   ", "0 N 3px   ", "0 N 3py   ", "0 N 3pz   ", "0 N 3dxy  ", "0 N 3dyz  ", "0 N 3dz^2 ", "0 N 3dxz  ", "0 N 3dx2-y2", "0 N 4dxy  ", "0 N 4dyz  ", "0 N 4dz^2 ", "0 N 4dxz  ", "0 N 4dx2-y2", "1 N 1s    ", "1 N 2s    ", "1 N 3s    ", "1 N 4s    ", "1 N 2px   ", "1 N 2py   ", "1 N 2pz   ", "1 N 3px   ", "1 N 3py   ", "1 N 3pz   ", "1 N 3dxy  ", "1 N 3dyz  ", "1 N 3dz^2 ", "1 N 3dxz  ", "1 N 3dx2-y2", "1 N 4dxy  ", "1 N 4dyz  ", "1 N 4dz^2 ", "1 N 4dxz  ", "1 N 4dx2-y2"], "occupations": [2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 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, 0.0, 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, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]}}}
diff --git a/tests/test_integration/test_pyscf_base_geometry_optimization.csv b/tests/test_integration/test_pyscf_base_geometry_optimization.csv
index a7ab8cf..0b07c86 100644
--- a/tests/test_integration/test_pyscf_base_geometry_optimization.csv
+++ b/tests/test_integration/test_pyscf_base_geometry_optimization.csv
@@ -1,10 +1,10 @@
 ,cell,positions,forces,total_energy,mo_energies
-0,0,-9.7050863540394009e-16,4.6954902279503998e-15,-2039.8853743663999,-550.86280025027997
-1,0,-1.3585628030588e-14,-4.0141380435427002e-14,,-34.375426862456003
-2,0,0.14564171835594,2.2269701395494002,,-16.629598134599
-3,0,-4.4202075207958997e-15,8.7828630648273999e-16,,-12.323304634735999
-4,0,0.75805955516659995,0.64803113397732004,,-10.637428057751
-5,0,-0.49023685916527998,-1.1134850697745999,,16.200273277781999
-6,0,4.322127333997e-15,-5.5737765344331997e-15,,19.796075801491
-7,0,-0.75805955516655998,-0.64803113397734002,,
-8,0,-0.49023685916535997,-1.1134850697747001,,
+0,0,9.2454334534319001e-16,5.1421984712133999e-16,-2039.8853743663999,-550.86280025027997
+1,0,-2.0981529224280001e-14,3.4075571836296002e-14,,-34.375426862456003
+2,0,0.14564171835584,2.226970139549,,-16.629598134599
+3,0,3.1504975930679e-15,-5.9334106870606003e-15,,-12.323304634735999
+4,0,0.75805955516654999,0.64803113397734002,,-10.637428057751
+5,0,-0.49023685916542997,-1.1134850697747001,,16.200273277781999
+6,0,-3.2418990053028002e-15,5.4191908399392998e-15,,19.796075801491
+7,0,-0.75805955516661006,-0.64803113397722001,,
+8,0,-0.49023685916540999,-1.1134850697747001,,
diff --git a/tests/test_integration/test_pyscf_base_mean_field.csv b/tests/test_integration/test_pyscf_base_mean_field.csv
index a908ff4..810bc15 100644
--- a/tests/test_integration/test_pyscf_base_mean_field.csv
+++ b/tests/test_integration/test_pyscf_base_mean_field.csv
@@ -1,10 +1,10 @@
 ,forces,total_energy,mo_energies
-0,7.0032013139647002e-15,-2039.8853743663999,-550.86280025027997
-1,4.2460660193918997e-14,,-34.375426862456003
+0,9.4886849325137992e-15,-2039.8853743663999,-550.86280025027997
+1,1.6056552174170998e-14,,-34.375426862456003
 2,2.2269701395492998,,-16.629598134599
-3,-1.4382859546291e-15,,-12.323304634735999
-4,0.64803113397729994,,-10.637428057751
+3,-8.1286555240245e-15,,-12.323304634735999
+4,0.64803113397737,,-10.637428057751
 5,-1.1134850697747001,,16.200273277781999
-6,-5.5649153593354002e-15,,19.796075801491
-7,-0.64803113397731005,,
+6,-1.3600294084894e-15,,19.796075801491
+7,-0.64803113397735002,,
 8,-1.1134850697747001,,