From ebe724f2585abb9c2d73e9f994ecc2b9e452686b Mon Sep 17 00:00:00 2001 From: David Waroquiers Date: Fri, 23 Feb 2024 14:31:17 +0100 Subject: [PATCH] Turbomole V76 (#43) * updates for supporting TM v7.6 * fix linting * Updated version and documentation for 1.3.1 release. * Update version of isort in .pre-commit-config This is to solve an issue with poetry config that is used in isort. * Update pyproject.toml Changed requirement on pymatgen version. * Update pyproject.toml Updated monty's dependency * Fixed comparison in test_files. * Fixed comparison utility function for tests. * Linting. * Fixed import error of plotting function from pymatgen for py3.9+. * Updated docs html. * Added tests_config.yaml and TMV6 in list of tests to be performed. * Updated docs and version. --------- Co-authored-by: Guido Petretto --- docs/_modules/index.html | 6 +- docs/_modules/turbomoleio/core/base.html | 6 +- docs/_modules/turbomoleio/core/control.html | 6 +- 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create mode 100644 turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/TM_v7.5.1/coord create mode 100644 turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/TM_v7.5.1/auxbasis create mode 100644 turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/TM_v7.5.1/basis create mode 100644 turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/TM_v7.5.1/control create mode 100644 turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/TM_v7.5.1/coord create mode 100644 turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/TM_v7.5.1/auxbasis create mode 100644 turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/TM_v7.5.1/basis create mode 100644 turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/TM_v7.5.1/control create mode 100644 turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/TM_v7.5.1/coord create mode 100644 turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/TM_v7.5.1/auxbasis create mode 100644 turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/TM_v7.5.1/basis create mode 100644 turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/TM_v7.5.1/control create mode 100644 turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/TM_v7.5.1/coord create mode 100644 turbomoleio/testfiles/outputs/generation/relax/h2o_cartesian/TM_v7.5.1/basis create mode 100644 turbomoleio/testfiles/outputs/generation/relax/h2o_cartesian/TM_v7.5.1/control create mode 100644 turbomoleio/testfiles/outputs/generation/relax/h2o_cartesian/TM_v7.5.1/coord create mode 100644 turbomoleio/testfiles/outputs/generation/relax/h2o_internal/TM_v7.5.1/basis create mode 100644 turbomoleio/testfiles/outputs/generation/relax/h2o_internal/TM_v7.5.1/control create mode 100644 turbomoleio/testfiles/outputs/generation/relax/h2o_internal/TM_v7.5.1/coord create mode 100644 turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/TM_v7.5.1/auxbasis create mode 100644 turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/TM_v7.5.1/basis create mode 100644 turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/TM_v7.5.1/control create mode 100644 turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/TM_v7.5.1/coord create mode 100644 turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/TM_v7.5.1/auxbasis create mode 100644 turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/TM_v7.5.1/basis create mode 100644 turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/TM_v7.5.1/control create mode 100644 turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/TM_v7.5.1/coord create mode 100644 turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/TM_v7.5.1/auxbasis create mode 100644 turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/TM_v7.5.1/basis create mode 100644 turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/TM_v7.5.1/control create mode 100644 turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/TM_v7.5.1/coord create mode 100644 turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/TM_v7.5.1/auxbasis create mode 100644 turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/TM_v7.5.1/basis create mode 100644 turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/TM_v7.5.1/control create mode 100644 turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/TM_v7.5.1/coord create mode 100644 turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/TM_v7.5.1/auxbasis create mode 100644 turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/TM_v7.5.1/basis create mode 100644 turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/TM_v7.5.1/control create mode 100644 turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/TM_v7.5.1/coord create mode 100644 turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/TM_v7.5.1/auxbasis create mode 100644 turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/TM_v7.5.1/basis create mode 100644 turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/TM_v7.5.1/control create mode 100644 turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/TM_v7.5.1/coord create mode 100644 turbomoleio/testfiles/outputs/generation/riper/bulk_LiH/TM_v7.5.1/basis create mode 100644 turbomoleio/testfiles/outputs/generation/riper/bulk_LiH/TM_v7.5.1/control create mode 100644 turbomoleio/testfiles/outputs/generation/riper/bulk_LiH/TM_v7.5.1/coord create mode 100644 turbomoleio/testfiles/outputs/generation/riper/graphene/TM_v7.5.1/basis create mode 100644 turbomoleio/testfiles/outputs/generation/riper/graphene/TM_v7.5.1/control create mode 100644 turbomoleio/testfiles/outputs/generation/riper/graphene/TM_v7.5.1/coord create mode 100644 turbomoleio/testfiles/outputs/generation/riper/h_chain/TM_v7.5.1/basis create mode 100644 turbomoleio/testfiles/outputs/generation/riper/h_chain/TM_v7.5.1/control create mode 100644 turbomoleio/testfiles/outputs/generation/riper/h_chain/TM_v7.5.1/coord create mode 100644 turbomoleio/testfiles/outputs/generation/statpt/aceton_cartesian/TM_v7.5.1/basis create mode 100644 turbomoleio/testfiles/outputs/generation/statpt/aceton_cartesian/TM_v7.5.1/control create mode 100644 turbomoleio/testfiles/outputs/generation/statpt/aceton_cartesian/TM_v7.5.1/coord create mode 100644 turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/TM_v7.5.1/auxbasis create mode 100644 turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/TM_v7.5.1/basis create mode 100644 turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/TM_v7.5.1/control create mode 100644 turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/TM_v7.5.1/coord diff --git a/docs/_modules/index.html b/docs/_modules/index.html index c8f1abe..3b90bf1 100644 --- a/docs/_modules/index.html +++ b/docs/_modules/index.html @@ -3,7 +3,7 @@ - Overview: module code — turbomoleio 1.3.1 documentation + Overview: module code — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
diff --git a/docs/_modules/turbomoleio/core/base.html b/docs/_modules/turbomoleio/core/base.html index cb19058..e551af9 100644 --- a/docs/_modules/turbomoleio/core/base.html +++ b/docs/_modules/turbomoleio/core/base.html @@ -3,7 +3,7 @@ - turbomoleio.core.base — turbomoleio 1.3.1 documentation + turbomoleio.core.base — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
diff --git a/docs/_modules/turbomoleio/core/control.html b/docs/_modules/turbomoleio/core/control.html index fc9f790..0c4f005 100644 --- a/docs/_modules/turbomoleio/core/control.html +++ b/docs/_modules/turbomoleio/core/control.html @@ -3,7 +3,7 @@ - turbomoleio.core.control — turbomoleio 1.3.1 documentation + turbomoleio.core.control — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
diff --git a/docs/_modules/turbomoleio/core/datagroups.html b/docs/_modules/turbomoleio/core/datagroups.html index 8c0ceaf..d18f35b 100644 --- a/docs/_modules/turbomoleio/core/datagroups.html +++ b/docs/_modules/turbomoleio/core/datagroups.html @@ -3,7 +3,7 @@ - turbomoleio.core.datagroups — turbomoleio 1.3.1 documentation + turbomoleio.core.datagroups — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
diff --git a/docs/_modules/turbomoleio/core/molecule.html b/docs/_modules/turbomoleio/core/molecule.html index 695bac2..5b9fa05 100644 --- a/docs/_modules/turbomoleio/core/molecule.html +++ b/docs/_modules/turbomoleio/core/molecule.html @@ -3,7 +3,7 @@ - turbomoleio.core.molecule — turbomoleio 1.3.1 documentation + turbomoleio.core.molecule — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
diff --git a/docs/_modules/turbomoleio/core/periodic.html b/docs/_modules/turbomoleio/core/periodic.html index c8cdadc..54cff88 100644 --- a/docs/_modules/turbomoleio/core/periodic.html +++ b/docs/_modules/turbomoleio/core/periodic.html @@ -3,7 +3,7 @@ - turbomoleio.core.periodic — turbomoleio 1.3.1 documentation + turbomoleio.core.periodic — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
diff --git a/docs/_modules/turbomoleio/core/tests/test_control.html b/docs/_modules/turbomoleio/core/tests/test_control.html index c245443..4378487 100644 --- a/docs/_modules/turbomoleio/core/tests/test_control.html +++ b/docs/_modules/turbomoleio/core/tests/test_control.html @@ -3,7 +3,7 @@ - turbomoleio.core.tests.test_control — turbomoleio 1.3.1 documentation + turbomoleio.core.tests.test_control — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
diff --git a/docs/_modules/turbomoleio/core/tests/test_datagroups.html b/docs/_modules/turbomoleio/core/tests/test_datagroups.html index 4a2af27..9a5b152 100644 --- a/docs/_modules/turbomoleio/core/tests/test_datagroups.html +++ b/docs/_modules/turbomoleio/core/tests/test_datagroups.html @@ -3,7 +3,7 @@ - turbomoleio.core.tests.test_datagroups — turbomoleio 1.3.1 documentation + turbomoleio.core.tests.test_datagroups — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
diff --git a/docs/_modules/turbomoleio/core/tests/test_molecule.html b/docs/_modules/turbomoleio/core/tests/test_molecule.html index ca1fbb8..472ddea 100644 --- a/docs/_modules/turbomoleio/core/tests/test_molecule.html +++ b/docs/_modules/turbomoleio/core/tests/test_molecule.html @@ -3,7 +3,7 @@ - turbomoleio.core.tests.test_molecule — turbomoleio 1.3.1 documentation + turbomoleio.core.tests.test_molecule — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
diff --git a/docs/_modules/turbomoleio/core/tests/test_periodic.html b/docs/_modules/turbomoleio/core/tests/test_periodic.html index 0c75a36..2f8f00f 100644 --- a/docs/_modules/turbomoleio/core/tests/test_periodic.html +++ b/docs/_modules/turbomoleio/core/tests/test_periodic.html @@ -3,7 +3,7 @@ - turbomoleio.core.tests.test_periodic — turbomoleio 1.3.1 documentation + turbomoleio.core.tests.test_periodic — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
diff --git a/docs/_modules/turbomoleio/core/tests/test_utils.html b/docs/_modules/turbomoleio/core/tests/test_utils.html index 90f0745..2bc786e 100644 --- a/docs/_modules/turbomoleio/core/tests/test_utils.html +++ b/docs/_modules/turbomoleio/core/tests/test_utils.html @@ -3,7 +3,7 @@ - turbomoleio.core.tests.test_utils — turbomoleio 1.3.1 documentation + turbomoleio.core.tests.test_utils — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
diff --git a/docs/_modules/turbomoleio/core/utils.html b/docs/_modules/turbomoleio/core/utils.html index cce33c2..cb61e72 100644 --- a/docs/_modules/turbomoleio/core/utils.html +++ b/docs/_modules/turbomoleio/core/utils.html @@ -3,7 +3,7 @@ - turbomoleio.core.utils — turbomoleio 1.3.1 documentation + turbomoleio.core.utils — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
diff --git a/docs/_modules/turbomoleio/input/define.html b/docs/_modules/turbomoleio/input/define.html index 9dc0c1b..cb7fb03 100644 --- a/docs/_modules/turbomoleio/input/define.html +++ b/docs/_modules/turbomoleio/input/define.html @@ -3,7 +3,7 @@ - turbomoleio.input.define — turbomoleio 1.3.1 documentation + turbomoleio.input.define — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
diff --git a/docs/_modules/turbomoleio/input/tests/test_define.html b/docs/_modules/turbomoleio/input/tests/test_define.html index d9a4148..ff511b3 100644 --- a/docs/_modules/turbomoleio/input/tests/test_define.html +++ b/docs/_modules/turbomoleio/input/tests/test_define.html @@ -3,7 +3,7 @@ - turbomoleio.input.tests.test_define — turbomoleio 1.3.1 documentation + turbomoleio.input.tests.test_define — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
diff --git a/docs/_modules/turbomoleio/input/tests/test_utils.html b/docs/_modules/turbomoleio/input/tests/test_utils.html index 8afe626..91f7e29 100644 --- a/docs/_modules/turbomoleio/input/tests/test_utils.html +++ b/docs/_modules/turbomoleio/input/tests/test_utils.html @@ -3,7 +3,7 @@ - turbomoleio.input.tests.test_utils — turbomoleio 1.3.1 documentation + turbomoleio.input.tests.test_utils — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
diff --git a/docs/_modules/turbomoleio/input/utils.html b/docs/_modules/turbomoleio/input/utils.html index 9f66448..7ef02c6 100644 --- a/docs/_modules/turbomoleio/input/utils.html +++ b/docs/_modules/turbomoleio/input/utils.html @@ -3,7 +3,7 @@ - turbomoleio.input.utils — turbomoleio 1.3.1 documentation + turbomoleio.input.utils — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
diff --git a/docs/_modules/turbomoleio/output/data.html b/docs/_modules/turbomoleio/output/data.html index 66ea89c..ecc308d 100644 --- a/docs/_modules/turbomoleio/output/data.html +++ b/docs/_modules/turbomoleio/output/data.html @@ -3,7 +3,7 @@ - turbomoleio.output.data — turbomoleio 1.3.1 documentation + turbomoleio.output.data — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
diff --git a/docs/_modules/turbomoleio/output/files.html b/docs/_modules/turbomoleio/output/files.html index e850b7f..a0badf9 100644 --- a/docs/_modules/turbomoleio/output/files.html +++ b/docs/_modules/turbomoleio/output/files.html @@ -3,7 +3,7 @@ - turbomoleio.output.files — turbomoleio 1.3.1 documentation + turbomoleio.output.files — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
diff --git a/docs/_modules/turbomoleio/output/parser.html b/docs/_modules/turbomoleio/output/parser.html index 148555a..199b1b8 100644 --- a/docs/_modules/turbomoleio/output/parser.html +++ b/docs/_modules/turbomoleio/output/parser.html @@ -3,7 +3,7 @@ - turbomoleio.output.parser — turbomoleio 1.3.1 documentation + turbomoleio.output.parser — turbomoleio 1.4.0 documentation @@ -14,7 +14,7 @@ - + @@ -34,7 +34,7 @@ turbomoleio
- 1.3.1 + 1.4.0
@@ -504,12 +504,15 @@

Source code for turbomoleio.output.parser

         # In this case turbomole version and build will be set to None.
         # For example it may be:
         # escf (node001) : TURBOMOLE rev. compiled 1 Jul 2018 at 20:38:15
-        r_version = r"V([\d\.]+\d)\s+.*"
+        #
+        # Note: TURBOMOLE 7.6 uses the notation 7-6. Catch it and convert to 7.6
+        r_version = r"V([\d\.-]+\d)\s+.*"
         r_build = r"V[\d\.]+\d\s+\((.*)\)"
         match_version = re.search(r_version, match.group(3).strip())
         match_build = re.search(r_build, match.group(3).strip())
         if match_version:
             tm_version = match_version.group(1).strip()
+            tm_version = tm_version.replace("-", ".")
         else:
             tm_version = None
         if match_build:
diff --git a/docs/_modules/turbomoleio/output/states.html b/docs/_modules/turbomoleio/output/states.html
index bec479d..ef03168 100644
--- a/docs/_modules/turbomoleio/output/states.html
+++ b/docs/_modules/turbomoleio/output/states.html
@@ -3,7 +3,7 @@
 
   
   
-  turbomoleio.output.states — turbomoleio 1.3.1 documentation
+  turbomoleio.output.states — turbomoleio 1.4.0 documentation
       
       
 
@@ -14,7 +14,7 @@
   
         
         
-        
+        
         
         
     
@@ -34,7 +34,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/_modules/turbomoleio/output/tests/test_data.html b/docs/_modules/turbomoleio/output/tests/test_data.html
index 3e62591..c13fc90 100644
--- a/docs/_modules/turbomoleio/output/tests/test_data.html
+++ b/docs/_modules/turbomoleio/output/tests/test_data.html
@@ -3,7 +3,7 @@
 
   
   
-  turbomoleio.output.tests.test_data — turbomoleio 1.3.1 documentation
+  turbomoleio.output.tests.test_data — turbomoleio 1.4.0 documentation
       
       
 
@@ -14,7 +14,7 @@
   
         
         
-        
+        
         
         
     
@@ -34,7 +34,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/_modules/turbomoleio/output/tests/test_files.html b/docs/_modules/turbomoleio/output/tests/test_files.html
index 89e3f96..7a0c577 100644
--- a/docs/_modules/turbomoleio/output/tests/test_files.html
+++ b/docs/_modules/turbomoleio/output/tests/test_files.html
@@ -3,7 +3,7 @@
 
   
   
-  turbomoleio.output.tests.test_files — turbomoleio 1.3.1 documentation
+  turbomoleio.output.tests.test_files — turbomoleio 1.4.0 documentation
       
       
 
@@ -14,7 +14,7 @@
   
         
         
-        
+        
         
         
     
@@ -34,7 +34,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/_modules/turbomoleio/output/tests/test_parser.html b/docs/_modules/turbomoleio/output/tests/test_parser.html
index ec20a79..854f8ad 100644
--- a/docs/_modules/turbomoleio/output/tests/test_parser.html
+++ b/docs/_modules/turbomoleio/output/tests/test_parser.html
@@ -3,7 +3,7 @@
 
   
   
-  turbomoleio.output.tests.test_parser — turbomoleio 1.3.1 documentation
+  turbomoleio.output.tests.test_parser — turbomoleio 1.4.0 documentation
       
       
 
@@ -14,7 +14,7 @@
   
         
         
-        
+        
         
         
     
@@ -34,7 +34,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/_modules/turbomoleio/output/tests/test_states.html b/docs/_modules/turbomoleio/output/tests/test_states.html
index 8936173..f7bc829 100644
--- a/docs/_modules/turbomoleio/output/tests/test_states.html
+++ b/docs/_modules/turbomoleio/output/tests/test_states.html
@@ -3,7 +3,7 @@
 
   
   
-  turbomoleio.output.tests.test_states — turbomoleio 1.3.1 documentation
+  turbomoleio.output.tests.test_states — turbomoleio 1.4.0 documentation
       
       
 
@@ -14,7 +14,7 @@
   
         
         
-        
+        
         
         
     
@@ -34,7 +34,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/_modules/turbomoleio/testfiles/utils.html b/docs/_modules/turbomoleio/testfiles/utils.html
index 3c2338f..6c16b71 100644
--- a/docs/_modules/turbomoleio/testfiles/utils.html
+++ b/docs/_modules/turbomoleio/testfiles/utils.html
@@ -3,7 +3,7 @@
 
   
   
-  turbomoleio.testfiles.utils — turbomoleio 1.3.1 documentation
+  turbomoleio.testfiles.utils — turbomoleio 1.4.0 documentation
       
       
 
@@ -14,7 +14,7 @@
   
         
         
-        
+        
         
         
     
@@ -34,7 +34,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
@@ -142,7 +142,7 @@ 
Source code for turbomoleio.testfiles.utils
 from turbomoleio.output.states import EigerRunner, States
 
 TESTDIR = os.path.split(__file__)[0]
-TM_VERSIONS = ["TM_v7.3", "TM_v7.3.1", "TM_v7.4.1", "TM_v7.5.1"]
+TM_VERSIONS = ["TM_v7.3", "TM_v7.3.1", "TM_v7.4.1", "TM_v7.5.1", "TM_v7.6"]
 TESTS_CONFIGS_TM_VERSIONS = {
     tmv: loadfn(os.path.join(TESTDIR, "outputs", tmv, "tests_config.yaml"))
     for tmv in TM_VERSIONS
diff --git a/docs/_sources/index.rst.txt b/docs/_sources/index.rst.txt
index 85a6ef5..714e8d9 100644
--- a/docs/_sources/index.rst.txt
+++ b/docs/_sources/index.rst.txt
@@ -27,14 +27,15 @@ turbomoleio
 turbomoleio is a python library containing a set of tools for the generation of inputs and parsing of
 outputs for `TURBOMOLE `_, based on the open-source `pymatgen `_
 library. turbomoleio is compatible with python version 3.8 and higher. The current version of turbomoleio is
-compatible with TURBOMOLE version 7.5. Care is taken to provide backward compatibility for parsing of output
+compatible with TURBOMOLE version 7.6. Care is taken to provide backward compatibility for parsing of output
 files generated with versions of TURBOMOLE down to 7.3. Full compatibility (i.e. input generation using define)
-is only tested for TURBOMOLE version 7.5. The following table summarizes the compatibility (full, including input
+is only tested for TURBOMOLE version 7.6. The following table summarizes the compatibility (full, including input
 generation using define) between TURBOMOLE and turbomoleio versions:
 
 ======================= =======================
 TURBOMOLE version(s)    turbomoleio version(s)
 ======================= =======================
+7.6 series              1.4.x series
 7.5 series              1.3.x series
 7.4 series              1.2.x series
 7.3 series              1.0.x and 1.1.x series
diff --git a/docs/_static/documentation_options.js b/docs/_static/documentation_options.js
index db0704b..849f66f 100644
--- a/docs/_static/documentation_options.js
+++ b/docs/_static/documentation_options.js
@@ -1,6 +1,6 @@
 var DOCUMENTATION_OPTIONS = {
     URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'),
-    VERSION: '1.3.1',
+    VERSION: '1.4.0',
     LANGUAGE: 'en',
     COLLAPSE_INDEX: false,
     BUILDER: 'html',
diff --git a/docs/api/modules.html b/docs/api/modules.html
index b3b52dc..70c6fbd 100644
--- a/docs/api/modules.html
+++ b/docs/api/modules.html
@@ -4,7 +4,7 @@
   
 
   
-  turbomoleio — turbomoleio 1.3.1 documentation
+  turbomoleio — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/api/turbomoleio.core.html b/docs/api/turbomoleio.core.html
index 69c565e..bdd5d7d 100644
--- a/docs/api/turbomoleio.core.html
+++ b/docs/api/turbomoleio.core.html
@@ -4,7 +4,7 @@
   
 
   
-  turbomoleio.core package — turbomoleio 1.3.1 documentation
+  turbomoleio.core package — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/api/turbomoleio.core.tests.html b/docs/api/turbomoleio.core.tests.html
index b0d64c2..53818e9 100644
--- a/docs/api/turbomoleio.core.tests.html
+++ b/docs/api/turbomoleio.core.tests.html
@@ -4,7 +4,7 @@
   
 
   
-  turbomoleio.core.tests package — turbomoleio 1.3.1 documentation
+  turbomoleio.core.tests package — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/api/turbomoleio.html b/docs/api/turbomoleio.html
index f0071f0..e393193 100644
--- a/docs/api/turbomoleio.html
+++ b/docs/api/turbomoleio.html
@@ -4,7 +4,7 @@
   
 
   
-  turbomoleio package — turbomoleio 1.3.1 documentation
+  turbomoleio package — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/api/turbomoleio.input.html b/docs/api/turbomoleio.input.html
index 0d28cbe..7c5a743 100644
--- a/docs/api/turbomoleio.input.html
+++ b/docs/api/turbomoleio.input.html
@@ -4,7 +4,7 @@
   
 
   
-  turbomoleio.input package — turbomoleio 1.3.1 documentation
+  turbomoleio.input package — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/api/turbomoleio.input.templates.html b/docs/api/turbomoleio.input.templates.html
index 4a50324..2ecbacb 100644
--- a/docs/api/turbomoleio.input.templates.html
+++ b/docs/api/turbomoleio.input.templates.html
@@ -4,7 +4,7 @@
   
 
   
-  turbomoleio.input.templates package — turbomoleio 1.3.1 documentation
+  turbomoleio.input.templates package — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/api/turbomoleio.input.tests.html b/docs/api/turbomoleio.input.tests.html
index d2758f6..e40db7b 100644
--- a/docs/api/turbomoleio.input.tests.html
+++ b/docs/api/turbomoleio.input.tests.html
@@ -4,7 +4,7 @@
   
 
   
-  turbomoleio.input.tests package — turbomoleio 1.3.1 documentation
+  turbomoleio.input.tests package — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/api/turbomoleio.output.html b/docs/api/turbomoleio.output.html
index d2e110b..a34981b 100644
--- a/docs/api/turbomoleio.output.html
+++ b/docs/api/turbomoleio.output.html
@@ -4,7 +4,7 @@
   
 
   
-  turbomoleio.output package — turbomoleio 1.3.1 documentation
+  turbomoleio.output package — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/api/turbomoleio.output.tests.html b/docs/api/turbomoleio.output.tests.html
index 22b1520..5fc4520 100644
--- a/docs/api/turbomoleio.output.tests.html
+++ b/docs/api/turbomoleio.output.tests.html
@@ -4,7 +4,7 @@
   
 
   
-  turbomoleio.output.tests package — turbomoleio 1.3.1 documentation
+  turbomoleio.output.tests package — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/api/turbomoleio.testfiles.html b/docs/api/turbomoleio.testfiles.html
index 793db22..efe0993 100644
--- a/docs/api/turbomoleio.testfiles.html
+++ b/docs/api/turbomoleio.testfiles.html
@@ -4,7 +4,7 @@
   
 
   
-  turbomoleio.testfiles package — turbomoleio 1.3.1 documentation
+  turbomoleio.testfiles package — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/appendix.html b/docs/appendix.html
index b88699c..fa864ba 100644
--- a/docs/appendix.html
+++ b/docs/appendix.html
@@ -4,7 +4,7 @@
   
 
   
-  Appendix — turbomoleio 1.3.1 documentation
+  Appendix — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/bugs.html b/docs/bugs.html
index 1f737e8..f7411ad 100644
--- a/docs/bugs.html
+++ b/docs/bugs.html
@@ -4,7 +4,7 @@
   
 
   
-  Reporting bugs — turbomoleio 1.3.1 documentation
+  Reporting bugs — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -36,7 +36,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/changelog.html b/docs/changelog.html
index 4e519ef..62451d0 100644
--- a/docs/changelog.html
+++ b/docs/changelog.html
@@ -4,7 +4,7 @@
   
 
   
-  Changelog — turbomoleio 1.3.1 documentation
+  Changelog — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/coord.html b/docs/coord.html
index 54efbe0..69150fa 100644
--- a/docs/coord.html
+++ b/docs/coord.html
@@ -4,7 +4,7 @@
   
 
   
-  The coord file — turbomoleio 1.3.1 documentation
+  The coord file — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/datagroups.html b/docs/datagroups.html
index 31101ec..4427927 100644
--- a/docs/datagroups.html
+++ b/docs/datagroups.html
@@ -4,7 +4,7 @@
   
 
   
-  The data group files — turbomoleio 1.3.1 documentation
+  The data group files — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/definerunner.html b/docs/definerunner.html
index 5bb5293..00e627a 100644
--- a/docs/definerunner.html
+++ b/docs/definerunner.html
@@ -4,7 +4,7 @@
   
 
   
-  Running define — turbomoleio 1.3.1 documentation
+  Running define — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/developer/definerunner.html b/docs/developer/definerunner.html
index 070602b..7baceda 100644
--- a/docs/developer/definerunner.html
+++ b/docs/developer/definerunner.html
@@ -4,7 +4,7 @@
   
 
   
-  Define runner — turbomoleio 1.3.1 documentation
+  Define runner — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/developer/introduction.html b/docs/developer/introduction.html
index 19b6ce9..16df5b7 100644
--- a/docs/developer/introduction.html
+++ b/docs/developer/introduction.html
@@ -4,7 +4,7 @@
   
 
   
-  Contributing — turbomoleio 1.3.1 documentation
+  Contributing — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/developer/parsing_logs.html b/docs/developer/parsing_logs.html
index 5ed5546..c46e1fb 100644
--- a/docs/developer/parsing_logs.html
+++ b/docs/developer/parsing_logs.html
@@ -4,7 +4,7 @@
   
 
   
-  Output logs parsing — turbomoleio 1.3.1 documentation
+  Output logs parsing — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/developer/testing.html b/docs/developer/testing.html
index 55e6aee..9f664f7 100644
--- a/docs/developer/testing.html
+++ b/docs/developer/testing.html
@@ -4,7 +4,7 @@
   
 
   
-  Testing — turbomoleio 1.3.1 documentation
+  Testing — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/developer/versioning.html b/docs/developer/versioning.html
index eb19195..dc4efd7 100644
--- a/docs/developer/versioning.html
+++ b/docs/developer/versioning.html
@@ -4,7 +4,7 @@
   
 
   
-  Versioning — turbomoleio 1.3.1 documentation
+  Versioning — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/genindex.html b/docs/genindex.html
index 60ce12f..17f64f3 100644
--- a/docs/genindex.html
+++ b/docs/genindex.html
@@ -3,7 +3,7 @@
 
   
   
-  Index — turbomoleio 1.3.1 documentation
+  Index — turbomoleio 1.4.0 documentation
       
       
 
@@ -14,7 +14,7 @@
   
         
         
-        
+        
         
         
     
@@ -34,7 +34,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/index.html b/docs/index.html
index 4bbd44a..a1201c8 100644
--- a/docs/index.html
+++ b/docs/index.html
@@ -4,7 +4,7 @@
   
 
   
-  turbomoleio — turbomoleio 1.3.1 documentation
+  turbomoleio — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -36,7 +36,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
@@ -99,9 +99,9 @@ 
turbomoleioTURBOMOLE, based on the open-source pymatgen
 library. turbomoleio is compatible with python version 3.8 and higher. The current version of turbomoleio is
-compatible with TURBOMOLE version 7.5. Care is taken to provide backward compatibility for parsing of output
+compatible with TURBOMOLE version 7.6. Care is taken to provide backward compatibility for parsing of output
 files generated with versions of TURBOMOLE down to 7.3. Full compatibility (i.e. input generation using define)
-is only tested for TURBOMOLE version 7.5. The following table summarizes the compatibility (full, including input
+is only tested for TURBOMOLE version 7.6. The following table summarizes the compatibility (full, including input
 generation using define) between TURBOMOLE and turbomoleio versions:

 
@@ -110,13 +110,16 @@ 
turbomoleio

+
+
+
+
-
+
-
+
diff --git a/docs/license.html b/docs/license.html
index 0dfd04d..3cfe3ce 100644
--- a/docs/license.html
+++ b/docs/license.html
@@ -4,7 +4,7 @@
   
 
   
-  License — turbomoleio 1.3.1 documentation
+  License — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           

-                1.3.1
+                1.4.0
               

   
diff --git a/docs/objects.inv b/docs/objects.inv
index 6b32926531536b5dbb3a41e1622762117ad3716c..9ed23fb1377b4e9c545f73a176a70ba5627434f5 100644
GIT binary patch
delta 14
VcmaE@@mgboBeRK~!A2K#5dbR>1ib(N

delta 14
VcmaE@@mgboBeSud;YJsA5dbR<1ib(N

diff --git a/docs/output_parsing.html b/docs/output_parsing.html
index a9bb0e9..c2012b8 100644
--- a/docs/output_parsing.html
+++ b/docs/output_parsing.html
@@ -4,7 +4,7 @@
   
 
   
-  Outputs parsing — turbomoleio 1.3.1 documentation
+  Outputs parsing — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/py-modindex.html b/docs/py-modindex.html
index 807f27b..5111519 100644
--- a/docs/py-modindex.html
+++ b/docs/py-modindex.html
@@ -3,7 +3,7 @@
 
   
   
-  Python Module Index — turbomoleio 1.3.1 documentation
+  Python Module Index — turbomoleio 1.4.0 documentation
       
       
 
@@ -14,7 +14,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/search.html b/docs/search.html
index 8fdec4c..ece90f3 100644
--- a/docs/search.html
+++ b/docs/search.html
@@ -3,7 +3,7 @@
 
   
   
-  Search — turbomoleio 1.3.1 documentation
+  Search — turbomoleio 1.4.0 documentation
       
       
 
@@ -15,7 +15,7 @@
   
         
         
-        
+        
         
         
     
@@ -37,7 +37,7 @@
             turbomoleio
           
               

-                1.3.1
+                1.4.0
               

 

   
diff --git a/docs/searchindex.js b/docs/searchindex.js
index bcfba6d..deca981 100644
--- a/docs/searchindex.js
+++ b/docs/searchindex.js
@@ -1 +1 @@
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"developer/introduction.rst", "developer/parsing_logs.rst", "developer/testing.rst", "developer/versioning.rst", "index.rst", "license.rst", "output_parsing.rst"], "titles": ["turbomoleio", "turbomoleio package", "turbomoleio.core package", "turbomoleio.core.tests package", "turbomoleio.input package", "turbomoleio.input.templates package", "turbomoleio.input.tests package", "turbomoleio.output package", "turbomoleio.output.tests package", "turbomoleio.testfiles package", "Appendix", "Reporting bugs", "Changelog", "The coord file", "The data group files", "Running define", "Define runner", "Contributing", "Output logs parsing", "Testing", "Versioning", "turbomoleio", "License", "Outputs parsing"], "terms": {"packag": [0, 10, 11, 12, 13, 15, 17, 18, 19, 20, 21, 22], "subpackag": 0, "core": [0, 1, 7, 13, 14, 16], "submodul": [0, 1], "base": [0, 1, 3, 4, 6, 7, 8, 9, 13, 14, 15, 16, 18, 19, 21, 22, 23], "modul": [0, 12, 14, 15, 16, 19, 20, 21, 23], "control": [0, 1, 3, 4, 7, 9, 12, 15, 16, 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"presenc": [2, 14, 19], "same": [2, 3, 7, 13, 14, 18, 19, 22, 23], "multipl": [2, 7, 15, 19], "tupl": [2, 7, 8, 9, 13], "irrep_index": [2, 7], "occupi": [2, 7, 14, 23], "json": [2, 3, 7, 8, 9, 15, 18, 19, 21], "serializ": [2, 7], "represent": [2, 7, 14, 23], "d": [2, 7, 19, 22], "serial": [2, 12, 18, 19], "valueerror": [2, 7], "exampl": [2, 7, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23], "a1": [2, 7, 15], "b1": [2, 7], "b2": [2, 7], "irreduc": [2, 7, 14, 23], "electron": [2, 7, 15, 22], "data_group": [2, 14], "data_block": [2, 14], "backup_fil": 2, "comment": [2, 3, 14, 15, 17], "dollar": [2, 14], "sign": [2, 14, 22], "automat": [2, 7, 12, 13, 14, 16, 17, 19, 22], "block": [2, 14], "correspond": [2, 7, 8, 13, 14, 16, 18, 19, 20, 22], "back": [2, 9, 19, 23], "up": [2, 14, 15, 18, 19], "backup": 2, "replac": [2, 14, 19], "equival": [2, 3, 7, 9, 14, 18, 19, 22], "To": [2, 14, 19, 20, 22], "explicit": [2, 9, 14, 19], "simpli": [2, 7, 14, 16, 18], "control_dir": 2, "its": [2, 4, 7, 8, 13, 14, 15, 16, 19, 22, 23], "anoth": [2, 14, 19], "doe": [2, 14, 15, 22, 23], "directori": [2, 4, 7, 9, 14, 15, 19], "dir": 2, "strict": [2, 14, 19], "exact": [2, 14, 18, 22], "match": [2, 6, 7, 14, 19], "start": [2, 7, 14, 15, 16, 18, 19, 20, 21, 22], "modifi": [2, 7, 15, 16, 18, 19, 20, 21, 22], "sever": [2, 7, 18, 19, 21, 23], "updat": [2, 4, 7, 12, 14, 15, 18, 19, 20, 22], "accord": [2, 4, 7, 14, 15, 16, 17, 22], "option_name1": 2, "option_valu": 2, "option_name2": 2, "identifi": [2, 7, 9, 14, 16, 19, 20, 22], "entir": [2, 14, 18, 19, 22], "sinc": [2, 9, 14, 15, 16, 17, 18, 19, 23], "wai": [2, 4, 7, 14, 15, 16, 18, 19, 21, 22, 23], "attempt": [2, 22], "made": [2, 18, 22], "suitabl": [2, 7, 16, 17, 18, 19], "respons": [2, 14, 15, 16, 22], "caller": 2, "safer": 2, "chang": [2, 4, 7, 8, 13, 14, 17, 18, 20, 21, 22], "show_from_subfil": [2, 14], "raise_if_multiple_subfil": 2, "raise_if_missing_subfil": 2, "raise_if_regular_and_subfil": 2, "full": [2, 7, 9, 14, 15, 16, 21, 22], "just": [2, 14, 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16, 23], "descript": [2, 7, 16, 19, 23], "user": [2, 3, 8, 13, 14, 15, 16, 17, 18, 22, 23], "": [2, 7, 16, 18, 21, 22], "manual": [2, 15], "avail": [2, 4, 7, 12, 13, 14, 15, 16, 18, 19, 21, 22, 23], "unnecessari": [2, 22], "space": [2, 3, 7, 14], "kept": [2, 18, 19], "appli": [2, 12, 14, 15, 19, 22], "interfer": 2, "actual": [2, 7, 9, 15, 19, 22], "alwai": [2, 4, 7, 9, 13, 14, 16, 18, 19], "first": [2, 3, 4, 7, 9, 12, 14, 16, 18, 19, 22, 23], "move": [2, 14, 19], "befor": [2, 4, 7, 9, 14, 15, 16, 18, 19, 21, 23], "ignored_dg": 2, "return_all_diff": 2, "asid": [2, 19], "two": [2, 3, 7, 9, 15, 19, 22], "chunk": [2, 7], "exactli": [2, 6, 18, 19], "except": [2, 3, 4, 6, 7, 9, 14, 15, 17, 19, 22], "thei": [2, 4, 7, 9, 13, 14, 17, 18, 19, 21, 22, 23], "lower": [2, 7, 19, 23], "toler": [2, 7, 9, 15, 18, 19], "otherwis": [2, 4, 7, 15, 18, 19, 22], "messag": [2, 4, 7, 9], "caus": [2, 22], "fail": [2, 3, 4, 7, 8, 9, 15, 16, 19, 22, 23], "varieti": [2, 15], "notat": [2, 7], "intend": [2, 19, 22], 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12, 13, 14, 18, 19, 22], "dg_to_remov": 2, "duplic": 2, "usag": 2, "follow": [2, 4, 7, 13, 14, 15, 16, 17, 18, 19, 21, 22, 23], "remove_comment_typ": 2, "five": 2, "incorrectli": 2, "respect": [2, 7, 14, 19, 22, 23], "redund": [2, 13, 18], "off": [2, 7, 16], "global": [2, 19], "statu": [2, 13, 22], "weight": 2, "bond": [2, 3, 13], "bend": [2, 13], "k": [2, 13, 19], "involv": [2, 18], "linear": 2, "consid": [2, 4, 7, 14, 15, 16, 18, 19, 22, 23], "length": [2, 7], "collinear": 2, "linc": 2, "dihedr": 2, "tor": [2, 13], "stre": [2, 13], "definit": [2, 7, 9, 12, 13, 15, 19, 22], "establish": 2, "notimpl": 2, "concret": 2, "subclass": [2, 7, 9, 13, 14, 15, 16, 18, 19, 23], "intdef": [2, 3, 13], "static": [2, 6], "appropri": [2, 18, 19, 22], "0001": [2, 9], "check": [2, 3, 4, 6, 7, 9, 12, 14, 15, 16, 18, 19, 23], "posit": [2, 7], "index": [2, 7, 21, 23], "prepend": [2, 14], "insid": [2, 9, 15, 16, 18, 19, 22], "invers": 2, "invr": 2, "int_def": [2, 13], "user_defined_bond": [2, 13], "about": 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"turbomoleio.core.molecule.CollinearBendingAngle"]], "control (class in turbomoleio.core.control)": [[2, "turbomoleio.core.control.Control"]], "datagroups (class in turbomoleio.core.datagroups)": [[2, "turbomoleio.core.datagroups.DataGroups"]], "defaults (class in turbomoleio.core.control)": [[2, "turbomoleio.core.control.Defaults"]], "dihedralangle (class in turbomoleio.core.molecule)": [[2, "turbomoleio.core.molecule.DihedralAngle"]], "distance (class in turbomoleio.core.molecule)": [[2, "turbomoleio.core.molecule.Distance"]], "energy (class in turbomoleio.core.control)": [[2, "turbomoleio.core.control.Energy"]], "gradient (class in turbomoleio.core.control)": [[2, "turbomoleio.core.control.Gradient"]], "internaldefinition (class in turbomoleio.core.molecule)": [[2, "turbomoleio.core.molecule.InternalDefinition"]], "inversedistance (class in turbomoleio.core.molecule)": [[2, "turbomoleio.core.molecule.InverseDistance"]], "metric (turbomoleio.core.control.defaults attribute)": [[2, "turbomoleio.core.control.Defaults.METRIC"]], "moleculesystem (class in turbomoleio.core.molecule)": [[2, "turbomoleio.core.molecule.MoleculeSystem"]], "outofplaneangle (class in turbomoleio.core.molecule)": [[2, "turbomoleio.core.molecule.OutOfPlaneAngle"]], "periodicsystem (class in turbomoleio.core.periodic)": [[2, "turbomoleio.core.periodic.PeriodicSystem"]], "perpendicularbendingangle (class in turbomoleio.core.molecule)": [[2, "turbomoleio.core.molecule.PerpendicularBendingAngle"]], "shells (class in turbomoleio.core.control)": [[2, "turbomoleio.core.control.Shells"]], "add_bond_angle() (turbomoleio.core.molecule.moleculesystem method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.add_bond_angle"]], "add_cosmo() (turbomoleio.core.control.control method)": [[2, "turbomoleio.core.control.Control.add_cosmo"]], "add_data_group() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.add_data_group"]], "add_dihedral() (turbomoleio.core.molecule.moleculesystem method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.add_dihedral"]], "add_distance() (turbomoleio.core.molecule.moleculesystem method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.add_distance"]], "adg() (in module turbomoleio.core.control)": [[2, "turbomoleio.core.control.adg"]], "adg() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.adg"]], "as_dict() (turbomoleio.core.control.shells method)": [[2, "turbomoleio.core.control.Shells.as_dict"]], "as_dict() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.as_dict"]], "as_dict() (turbomoleio.core.molecule.moleculesystem method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.as_dict"]], "as_dict() (turbomoleio.core.periodic.periodicsystem method)": [[2, "turbomoleio.core.periodic.PeriodicSystem.as_dict"]], "cdg() (in module turbomoleio.core.control)": [[2, "turbomoleio.core.control.cdg"]], "cdg() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.cdg"]], "change_data_group() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.change_data_group"]], "cleanup_string() (in module turbomoleio.core.datagroups)": [[2, "turbomoleio.core.datagroups.cleanup_string"]], "compare() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.compare"]], "compare_datagroup_string() (in module turbomoleio.core.datagroups)": [[2, "turbomoleio.core.datagroups.compare_datagroup_string"]], "compute_value() (turbomoleio.core.molecule.bondangle method)": [[2, "turbomoleio.core.molecule.BondAngle.compute_value"]], "compute_value() (turbomoleio.core.molecule.collinearbendingangle method)": [[2, "turbomoleio.core.molecule.CollinearBendingAngle.compute_value"]], "compute_value() (turbomoleio.core.molecule.dihedralangle method)": [[2, "turbomoleio.core.molecule.DihedralAngle.compute_value"]], "compute_value() (turbomoleio.core.molecule.distance method)": [[2, "turbomoleio.core.molecule.Distance.compute_value"]], "compute_value() (turbomoleio.core.molecule.internaldefinition method)": [[2, "turbomoleio.core.molecule.InternalDefinition.compute_value"]], "compute_value() (turbomoleio.core.molecule.inversedistance method)": [[2, "turbomoleio.core.molecule.InverseDistance.compute_value"]], "compute_value() (turbomoleio.core.molecule.outofplaneangle method)": [[2, "turbomoleio.core.molecule.OutOfPlaneAngle.compute_value"]], "compute_value() (turbomoleio.core.molecule.perpendicularbendingangle method)": [[2, "turbomoleio.core.molecule.PerpendicularBendingAngle.compute_value"]], "coord_lines() (turbomoleio.core.base.basesystem method)": [[2, "turbomoleio.core.base.BaseSystem.coord_lines"]], "coord_str (turbomoleio.core.molecule.bondangle attribute)": [[2, "turbomoleio.core.molecule.BondAngle.coord_str"]], "coord_str (turbomoleio.core.molecule.collinearbendingangle attribute)": [[2, "turbomoleio.core.molecule.CollinearBendingAngle.coord_str"]], "coord_str (turbomoleio.core.molecule.dihedralangle attribute)": [[2, "turbomoleio.core.molecule.DihedralAngle.coord_str"]], "coord_str (turbomoleio.core.molecule.distance attribute)": [[2, "turbomoleio.core.molecule.Distance.coord_str"]], "coord_str (turbomoleio.core.molecule.internaldefinition attribute)": [[2, "turbomoleio.core.molecule.InternalDefinition.coord_str"]], "coord_str (turbomoleio.core.molecule.inversedistance attribute)": [[2, "turbomoleio.core.molecule.InverseDistance.coord_str"]], "coord_str (turbomoleio.core.molecule.outofplaneangle attribute)": [[2, "turbomoleio.core.molecule.OutOfPlaneAngle.coord_str"]], "coord_str (turbomoleio.core.molecule.perpendicularbendingangle attribute)": [[2, "turbomoleio.core.molecule.PerpendicularBendingAngle.coord_str"]], "coord_type (turbomoleio.core.molecule.bondangle attribute)": [[2, "turbomoleio.core.molecule.BondAngle.coord_type"]], "coord_type (turbomoleio.core.molecule.collinearbendingangle attribute)": [[2, "turbomoleio.core.molecule.CollinearBendingAngle.coord_type"]], "coord_type (turbomoleio.core.molecule.dihedralangle attribute)": [[2, "turbomoleio.core.molecule.DihedralAngle.coord_type"]], "coord_type (turbomoleio.core.molecule.distance attribute)": [[2, "turbomoleio.core.molecule.Distance.coord_type"]], "coord_type (turbomoleio.core.molecule.internaldefinition attribute)": [[2, "turbomoleio.core.molecule.InternalDefinition.coord_type"]], "coord_type (turbomoleio.core.molecule.inversedistance attribute)": [[2, "turbomoleio.core.molecule.InverseDistance.coord_type"]], "coord_type (turbomoleio.core.molecule.outofplaneangle attribute)": [[2, "turbomoleio.core.molecule.OutOfPlaneAngle.coord_type"]], "coord_type (turbomoleio.core.molecule.perpendicularbendingangle attribute)": [[2, "turbomoleio.core.molecule.PerpendicularBendingAngle.coord_type"]], "cpc() (in module turbomoleio.core.control)": [[2, "turbomoleio.core.control.cpc"]], "cpc() (turbomoleio.core.control.control method)": [[2, "turbomoleio.core.control.Control.cpc"]], "define_quit() (in module turbomoleio.core.utils)": [[2, "turbomoleio.core.utils.define_quit"]], "delta_e (turbomoleio.core.control.energy property)": [[2, "turbomoleio.core.control.Energy.delta_e"]], "empty() (turbomoleio.core.datagroups.datagroups class method)": [[2, "turbomoleio.core.datagroups.DataGroups.empty"]], "energy (turbomoleio.core.control.control property)": [[2, "turbomoleio.core.control.Control.energy"]], "from_dict() (turbomoleio.core.control.shells class method)": [[2, "turbomoleio.core.control.Shells.from_dict"]], "from_dict() (turbomoleio.core.datagroups.datagroups class method)": [[2, "turbomoleio.core.datagroups.DataGroups.from_dict"]], "from_dict() (turbomoleio.core.molecule.moleculesystem class method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.from_dict"]], "from_dict() (turbomoleio.core.periodic.periodicsystem class method)": [[2, "turbomoleio.core.periodic.PeriodicSystem.from_dict"]], "from_file() (turbomoleio.core.control.control class method)": [[2, "turbomoleio.core.control.Control.from_file"]], "from_file() (turbomoleio.core.control.energy class method)": [[2, "turbomoleio.core.control.Energy.from_file"]], "from_file() (turbomoleio.core.control.gradient class method)": [[2, "turbomoleio.core.control.Gradient.from_file"]], "from_file() (turbomoleio.core.control.shells class method)": [[2, "turbomoleio.core.control.Shells.from_file"]], "from_file() (turbomoleio.core.datagroups.datagroups class method)": [[2, "turbomoleio.core.datagroups.DataGroups.from_file"]], "from_file() (turbomoleio.core.molecule.moleculesystem class method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.from_file"]], "from_file() (turbomoleio.core.periodic.periodicsystem class method)": [[2, "turbomoleio.core.periodic.PeriodicSystem.from_file"]], "from_metric() (turbomoleio.core.control.control class method)": [[2, "turbomoleio.core.control.Control.from_metric"]], "from_string() (turbomoleio.core.control.energy class method)": [[2, "turbomoleio.core.control.Energy.from_string"]], "from_string() (turbomoleio.core.control.gradient class method)": [[2, "turbomoleio.core.control.Gradient.from_string"]], "from_string() (turbomoleio.core.control.shells class method)": [[2, "turbomoleio.core.control.Shells.from_string"]], "from_string() (turbomoleio.core.molecule.internaldefinition class method)": [[2, "turbomoleio.core.molecule.InternalDefinition.from_string"]], "from_string() (turbomoleio.core.molecule.moleculesystem class method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.from_string"]], "from_string() (turbomoleio.core.periodic.periodicsystem class method)": [[2, "turbomoleio.core.periodic.PeriodicSystem.from_string"]], "get_charge() (turbomoleio.core.control.control method)": [[2, "turbomoleio.core.control.Control.get_charge"]], "get_coord_lines() (in module turbomoleio.core.base)": [[2, "turbomoleio.core.base.get_coord_lines"]], "get_int_def_inconsistencies() (turbomoleio.core.molecule.moleculesystem method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.get_int_def_inconsistencies"]], "get_mol_and_indices_frozen() (in module turbomoleio.core.base)": [[2, "turbomoleio.core.base.get_mol_and_indices_frozen"]], "get_shells() (turbomoleio.core.control.control method)": [[2, "turbomoleio.core.control.Control.get_shells"]], "get_subclass_from_str() (turbomoleio.core.molecule.internaldefinition static method)": [[2, "turbomoleio.core.molecule.InternalDefinition.get_subclass_from_str"]], "get_subfiles_list() (turbomoleio.core.control.control method)": [[2, "turbomoleio.core.control.Control.get_subfiles_list"]], "get_tm_version() (in module turbomoleio.core.utils)": [[2, "turbomoleio.core.utils.get_tm_version"]], "gradient (turbomoleio.core.control.control property)": [[2, "turbomoleio.core.control.Control.gradient"]], "has_inconsistencies() (turbomoleio.core.molecule.moleculesystem method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.has_inconsistencies"]], "irreps (turbomoleio.core.control.shells property)": [[2, "turbomoleio.core.control.Shells.irreps"]], "is_uhf (turbomoleio.core.control.control property)": [[2, "turbomoleio.core.control.Control.is_uhf"]], "is_valid() (turbomoleio.core.molecule.internaldefinition method)": [[2, "turbomoleio.core.molecule.InternalDefinition.is_valid"]], "kdg() (in module turbomoleio.core.control)": [[2, "turbomoleio.core.control.kdg"]], "kdg() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.kdg"]], "kill_data_group() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.kill_data_group"]], "last_grad_max (turbomoleio.core.control.gradient property)": [[2, "turbomoleio.core.control.Gradient.last_grad_max"]], "last_grad_norm (turbomoleio.core.control.gradient property)": [[2, "turbomoleio.core.control.Gradient.last_grad_norm"]], "max_gradients (turbomoleio.core.control.gradient property)": [[2, "turbomoleio.core.control.Gradient.max_gradients"]], "mdgo() (in module turbomoleio.core.control)": [[2, "turbomoleio.core.control.mdgo"]], "mdgo() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.mdgo"]], "modify_data_group_options() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.modify_data_group_options"]], "molecule (turbomoleio.core.molecule.moleculesystem property)": [[2, "turbomoleio.core.molecule.MoleculeSystem.molecule"]], "n_atoms (turbomoleio.core.molecule.bondangle attribute)": [[2, "turbomoleio.core.molecule.BondAngle.n_atoms"]], "n_atoms (turbomoleio.core.molecule.collinearbendingangle attribute)": [[2, "turbomoleio.core.molecule.CollinearBendingAngle.n_atoms"]], "n_atoms (turbomoleio.core.molecule.dihedralangle attribute)": [[2, "turbomoleio.core.molecule.DihedralAngle.n_atoms"]], "n_atoms (turbomoleio.core.molecule.distance attribute)": [[2, "turbomoleio.core.molecule.Distance.n_atoms"]], "n_atoms (turbomoleio.core.molecule.internaldefinition attribute)": [[2, "turbomoleio.core.molecule.InternalDefinition.n_atoms"]], "n_atoms (turbomoleio.core.molecule.inversedistance attribute)": [[2, "turbomoleio.core.molecule.InverseDistance.n_atoms"]], "n_atoms (turbomoleio.core.molecule.outofplaneangle attribute)": [[2, "turbomoleio.core.molecule.OutOfPlaneAngle.n_atoms"]], "n_atoms (turbomoleio.core.molecule.perpendicularbendingangle attribute)": [[2, "turbomoleio.core.molecule.PerpendicularBendingAngle.n_atoms"]], "n_steps (turbomoleio.core.control.energy property)": [[2, "turbomoleio.core.control.Energy.n_steps"]], "n_steps (turbomoleio.core.control.gradient property)": [[2, "turbomoleio.core.control.Gradient.n_steps"]], "ndg (turbomoleio.core.datagroups.datagroups property)": [[2, "turbomoleio.core.datagroups.DataGroups.ndg"]], "norms (turbomoleio.core.control.gradient property)": [[2, "turbomoleio.core.control.Gradient.norms"]], "number_of_data_groups (turbomoleio.core.datagroups.datagroups property)": [[2, "turbomoleio.core.datagroups.DataGroups.number_of_data_groups"]], "plot() (turbomoleio.core.control.energy method)": [[2, "turbomoleio.core.control.Energy.plot"]], "plot() (turbomoleio.core.control.gradient method)": [[2, "turbomoleio.core.control.Gradient.plot"]], "remove_comments() (in module turbomoleio.core.datagroups)": [[2, "turbomoleio.core.datagroups.remove_comments"]], "remove_dg_from_list() (in module turbomoleio.core.datagroups)": [[2, "turbomoleio.core.datagroups.remove_dg_from_list"]], "remove_last_energy() (turbomoleio.core.control.control method)": [[2, "turbomoleio.core.control.Control.remove_last_energy"]], "remove_last_gradient() (turbomoleio.core.control.control method)": [[2, "turbomoleio.core.control.Control.remove_last_gradient"]], "sdg() (in module turbomoleio.core.control)": [[2, "turbomoleio.core.control.sdg"]], "sdg() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.sdg"]], "sdgo() (in module turbomoleio.core.control)": [[2, "turbomoleio.core.control.sdgo"]], "sdgo() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.sdgo"]], "set_disp() (turbomoleio.core.control.control method)": [[2, "turbomoleio.core.control.Control.set_disp"]], "show_data_group() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.show_data_group"]], "show_data_group_option() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.show_data_group_option"]], "show_subfile_fname() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.show_subfile_fname"]], "split_string_to_dg_list() (in module turbomoleio.core.datagroups)": [[2, "turbomoleio.core.datagroups.split_string_to_dg_list"]], "structure (turbomoleio.core.periodic.periodicsystem property)": [[2, "turbomoleio.core.periodic.PeriodicSystem.structure"]], "to_coord_file() (turbomoleio.core.base.basesystem method)": [[2, "turbomoleio.core.base.BaseSystem.to_coord_file"]], "to_coord_string() (turbomoleio.core.base.basesystem method)": [[2, "turbomoleio.core.base.BaseSystem.to_coord_string"]], "to_coord_string() (turbomoleio.core.molecule.moleculesystem method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.to_coord_string"]], "to_coord_string() (turbomoleio.core.periodic.periodicsystem method)": [[2, "turbomoleio.core.periodic.PeriodicSystem.to_coord_string"]], "to_datagroup() (turbomoleio.core.control.shells method)": [[2, "turbomoleio.core.control.Shells.to_datagroup"]], "to_file() (turbomoleio.core.base.basesystem method)": [[2, "turbomoleio.core.base.BaseSystem.to_file"]], "to_file() (turbomoleio.core.control.control method)": [[2, "turbomoleio.core.control.Control.to_file"]], "to_file() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.to_file"]], "to_string() (turbomoleio.core.molecule.internaldefinition method)": [[2, "turbomoleio.core.molecule.InternalDefinition.to_string"]], "total_electrons (turbomoleio.core.control.shells property)": [[2, "turbomoleio.core.control.Shells.total_electrons"]], "turbomoleio.core": [[2, "module-turbomoleio.core"]], "turbomoleio.core.base": [[2, "module-turbomoleio.core.base"]], "turbomoleio.core.control": [[2, "module-turbomoleio.core.control"]], "turbomoleio.core.datagroups": [[2, "module-turbomoleio.core.datagroups"]], "turbomoleio.core.molecule": [[2, "module-turbomoleio.core.molecule"]], "turbomoleio.core.periodic": [[2, "module-turbomoleio.core.periodic"]], "turbomoleio.core.symmetry": [[2, "module-turbomoleio.core.symmetry"]], "turbomoleio.core.utils": [[2, 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turbomoleio.core.tests.test_periodic)": [[3, "turbomoleio.core.tests.test_periodic.TestPeriodicSystem"]], "testshells (class in turbomoleio.core.tests.test_control)": [[3, "turbomoleio.core.tests.test_control.TestShells"]], "check_dg() (in module turbomoleio.core.tests.test_molecule)": [[3, "turbomoleio.core.tests.test_molecule.check_dg"]], "check_equivalent_dg() (in module turbomoleio.core.tests.test_control)": [[3, "turbomoleio.core.tests.test_control.check_equivalent_dg"]], "check_user_defined_bonds_dg() (in module turbomoleio.core.tests.test_molecule)": [[3, "turbomoleio.core.tests.test_molecule.check_user_defined_bonds_dg"]], "pytestmark (turbomoleio.core.tests.test_control.testdatagroupfunctions attribute)": [[3, "turbomoleio.core.tests.test_control.TestDatagroupFunctions.pytestmark"]], "pytestmark (turbomoleio.core.tests.test_molecule.testinternaldefinition attribute)": [[3, "turbomoleio.core.tests.test_molecule.TestInternalDefinition.pytestmark"]], "test_v72() 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\ No newline at end of file
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8, 9, 13, 14, 15, 16, 17, 18, 19, 22, 23], "support": [2, 7, 9, 14, 15, 17, 18, 19, 20, 22], "could": [2, 7, 13, 16, 18, 19, 22, 23], "If": [2, 4, 7, 8, 9, 14, 15, 16, 18, 19, 22, 23], "code": [2, 4, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 22, 23], "would": [2, 7, 13, 15, 16, 17, 18, 19, 22, 23], "try": [2, 11, 14, 16], "infer": 2, "from": [2, 3, 4, 7, 8, 9, 12, 13, 14, 15, 16, 17, 18, 19, 21, 22, 23], "name": [2, 3, 4, 7, 8, 9, 14, 15, 16, 18, 19, 22, 23], "contain": [2, 7, 9, 11, 12, 13, 14, 15, 16, 18, 19, 21, 22, 23], "convert": [2, 4, 7, 9, 14, 17, 18, 23], "frozen": [2, 7, 13], "f": [2, 7, 13, 22], "append": [2, 9, 13, 19], "end": [2, 4, 7, 9, 13, 14, 15, 18, 22], "cell_str": 2, "periodic_str": 2, "lattice_str": 2, "periodic_extens": 2, "5": [2, 12, 13, 15, 19, 20, 21, 22], "get": [2, 6, 7, 9, 14, 18, 19, 22], "cell": 2, "For": [2, 7, 11, 13, 14, 15, 16, 18, 19, 20, 22, 23], "1d": [2, 7], "consist": [2, 12, 22], "singl": [2, 7, 9, 14, 15, 18, 19, 20, 22, 23], "number": [2, 3, 7, 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8, 9, 13, 14, 15, 19], "setup": [2, 15, 19, 20], "7": [2, 12, 15, 19, 20, 21, 22], "dest_dir": 2, "force_overwrit": 2, "fals": [2, 4, 7, 8, 9, 14, 15, 19], "copi": [2, 4, 15, 22], "referenc": [2, 19], "here": [2, 7, 8, 9, 14, 16, 17, 18, 19, 23], "destin": 2, "folder": [2, 4, 8, 9, 12, 14, 15, 17, 18, 19], "alreadi": [2, 4, 8, 14, 15, 16, 18, 19, 22], "exist": [2, 9, 13, 14, 15, 16, 18, 19], "present": [2, 4, 7, 13, 14, 15, 17, 19, 22], "overwritten": [2, 8], "properti": [2, 7, 8, 13, 18, 22, 23], "absent": [2, 7], "miss": [2, 7, 14, 15, 18], "classmethod": [2, 7], "filenam": [2, 7, 9], "given": [2, 3, 4, 7, 9, 13, 14, 15, 16, 18, 19, 20, 22, 23], "which": [2, 7, 8, 9, 11, 13, 14, 16, 18, 19, 22, 23], "new": [2, 7, 11, 12, 14, 15, 16, 17, 20, 21, 22], "redund_inp": 2, "extract": [2, 7, 12, 14, 15, 18, 19, 21, 23], "xxx": 2, "shells_typ": 2, "instanc": [2, 7, 9, 13, 14, 15, 16, 18, 23], "form": [2, 9, 13, 15, 22, 23], "grad": [2, 7, 12, 23], "determin": [2, 7, 9, 13, 14, 15, 19, 22, 23], "uhf": [2, 7, 14, 15, 23], "backup_suffix": 2, "remov": [2, 3, 7, 9, 14, 18, 19, 22], "last": [2, 7, 13, 23], "step": [2, 7, 14, 15, 22, 23], "In": [2, 3, 7, 8, 13, 14, 15, 16, 17, 18, 19, 20, 22, 23], "addit": [2, 3, 9, 12, 13, 14, 15, 16, 18, 19, 20, 22, 23], "origin": [2, 9, 14, 19, 22], "locat": [2, 17, 19], "n": [2, 4, 13, 15], "extern": [2, 11, 19, 23], "call": [2, 6, 7, 13, 14, 15, 16, 18, 19, 22, 23], "current": [2, 4, 7, 12, 14, 15, 17, 18, 19, 21], "modif": [2, 9, 12, 19, 20, 22], "been": [2, 4, 6, 7, 12, 15, 16, 18, 19, 21, 22, 23], "done": [2, 6, 7, 8, 13, 14, 15, 16, 19], "well": [2, 12, 13, 15, 18, 19, 20, 22, 23], "case": [2, 3, 4, 7, 8, 9, 14, 15, 16, 17, 18, 19, 22], "ignor": [2, 3, 7, 15], "rais": [2, 3, 4, 7, 9, 14, 15, 16, 19], "runtimeerror": [2, 7], "dispersion_correct": [2, 7], "dispers": [2, 7, 14, 15, 23], "method": [2, 4, 6, 7, 8, 9, 13, 14, 15, 16, 18, 19, 22, 23], "dft": [2, 4, 7, 14, 15, 23], "d1": [2, 4, 7, 15], "d2": [2, 4, 7, 15], "d3": [2, 4, 15], "bj": [2, 4, 15], "insensit": 2, "disp": [2, 4, 15], "elimin": 2, "collect": [2, 19, 22, 23], "tm": [2, 7], "execut": [2, 4, 7, 9, 14, 15, 16, 18, 19, 20, 21, 22, 23], "some": [2, 4, 7, 9, 12, 14, 15, 16, 18, 19, 22, 23], "scf": [2, 7, 15, 23], "scfkin": 2, "scfpot": 2, "mp2": [2, 4, 7, 12, 15, 23], "calcul": [2, 7, 8, 9, 12, 13, 15, 16, 18, 19, 21, 23], "kinet": [2, 7], "contribut": [2, 7, 11, 16, 19, 23], "potenti": [2, 7, 13, 16, 18], "total": [2, 7], "count": 2, "variat": 2, "less": [2, 23], "than": [2, 7, 14, 15, 18, 22, 23], "come": [2, 7, 15, 18, 19, 22, 23], "subfil": [2, 14, 23], "ax": [2, 7], "kwarg": [2, 3, 7], "evolut": [2, 7, 14], "matplotlib": [2, 7, 9], "figur": [2, 7, 15], "argument": [2, 4, 7, 9, 14, 15, 19], "pass": [2, 4, 7, 9, 14, 15, 16, 19, 22], "displai": [2, 7, 22], "mean": [2, 7, 12, 14, 18, 19, 22, 23], "titl": [2, 4, 7, 15], "show": [2, 7, 22], "savefig": [2, 7], "abc": [2, 7, 23], "png": [2, 7], "ep": [2, 7], "save": [2, 7], "size_kwarg": [2, 7], "dictionari": [2, 4, 7, 9, 14, 15, 16, 18, 23], "fig": [2, 7], "set_size_inch": [2, 7], "dict": [2, 4, 7, 9, 15], "w": [2, 7, 22], "h": [2, 7], "4": [2, 4, 7, 12, 13, 15, 19, 20, 21, 22], "tight_layout": [2, 7], "ax_grid": [2, 7], "left": [2, 7], "unchang": [2, 7], "ax_annot": [2, 7], "label": [2, 7], "subplot": [2, 7], "fig_clos": [2, 7], "lattice_vector": 2, "lattice_gradi": 2, "shape": [2, 7], "nstep": 2, "natom": [2, 7], "each": [2, 7, 9, 13, 14, 15, 18, 19, 22, 23], "perform": [2, 6, 7, 9, 12, 13, 14, 15, 16, 18, 19, 22, 23], "riper": [2, 7, 12, 23], "vector": [2, 7], "size": [2, 7, 15, 23], "dimension": [2, 12, 13], "one": [2, 3, 4, 7, 8, 9, 13, 14, 15, 16, 18, 19, 22, 23], "note": [2, 7, 9, 12, 13, 14, 15, 18, 19, 21, 23], "either": [2, 18, 19, 22], "differ": [2, 3, 7, 8, 9, 13, 14, 15, 16, 18, 19, 20, 22, 23], "One": [2, 7], "thu": [2, 15, 16, 18, 19, 20, 22, 23], "gradlatt": 2, "maximum": [2, 4, 7, 15], "largest": 2, "map": 2, "handl": [2, 4, 7, 12, 18], "integ": [2, 4], "fraction": [2, 7, 19], "presenc": [2, 14, 19], "same": [2, 3, 7, 13, 14, 18, 19, 22, 23], "multipl": [2, 7, 15, 19], "tupl": [2, 7, 8, 9, 13], "irrep_index": [2, 7], "occupi": [2, 7, 14, 23], "json": [2, 3, 7, 8, 9, 15, 18, 19, 21], "serializ": [2, 7], "represent": [2, 7, 14, 23], "d": [2, 7, 19, 22], "serial": [2, 12, 18, 19], "valueerror": [2, 7], "exampl": [2, 7, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23], "a1": [2, 7, 15], "b1": [2, 7], "b2": [2, 7], "irreduc": [2, 7, 14, 23], "electron": [2, 7, 15, 22], "data_group": [2, 14], "data_block": [2, 14], "backup_fil": 2, "comment": [2, 3, 14, 15, 17], "dollar": [2, 14], "sign": [2, 14, 22], "automat": [2, 7, 12, 13, 14, 16, 17, 19, 22], "block": [2, 14], "correspond": [2, 7, 8, 13, 14, 16, 18, 19, 20, 22], "back": [2, 9, 19, 23], "up": [2, 14, 15, 18, 19], "backup": 2, "replac": [2, 14, 19], "equival": [2, 3, 7, 9, 14, 18, 19, 22], "To": [2, 14, 19, 20, 22], "explicit": [2, 9, 14, 19], "simpli": [2, 7, 14, 16, 18], "control_dir": 2, 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16, 21, 22], "just": [2, 14, 15, 18, 23], "so": [2, 14, 15, 16, 18, 19, 21, 22, 23], "correctli": [2, 18, 19], "within": [2, 7, 9, 15, 22], "suppos": 2, "whether": [2, 7, 9, 19, 22], "error": [2, 4, 7, 9, 14, 15, 16, 19], "standard": [2, 4, 7, 14, 15, 17, 22], "refer": [2, 3, 8, 9, 12, 13, 14, 16, 18, 19, 22], "regular": [2, 18, 23], "select": [2, 7, 14, 15], "found": [2, 4, 7, 9, 14, 17, 18, 19, 21, 22, 23], "includ": [2, 7, 14, 16, 21, 22], "anyth": [2, 22], "after": [2, 7, 14, 15, 16, 18, 19, 22], "symbol": [2, 7, 13, 14], "like": [2, 4, 7, 8, 9, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22, 23], "queri": 2, "model": [2, 22], "manipul": 2, "convent": [2, 13, 14, 16, 17, 19], "fashion": [2, 22], "mani": 2, "human": 2, "readabl": [2, 22], "ascii": 2, "formal": 2, "split": [2, 3, 7, 14], "optim": [2, 7, 13, 14], "associ": [2, 7, 22, 23], "word": [2, 14], "veri": [2, 16, 18, 19], "larg": [2, 15], "molecular": [2, 4, 7, 15], "orbit": [2, 4, 7, 15, 23], "scfmo": [2, 23], "mo": [2, 7, 15], 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"turbomoleio.input.utils module": [[4, "module-turbomoleio.input.utils"]], "turbomoleio.input.templates package": [[5, "turbomoleio-input-templates-package"]], "turbomoleio.input.tests package": [[6, "turbomoleio-input-tests-package"]], "turbomoleio.input.tests.test_define module": [[6, "module-turbomoleio.input.tests.test_define"]], "turbomoleio.input.tests.test_utils module": [[6, "module-turbomoleio.input.tests.test_utils"]], "turbomoleio.output package": [[7, "turbomoleio-output-package"]], "turbomoleio.output.data module": [[7, "module-turbomoleio.output.data"]], "turbomoleio.output.files module": [[7, "module-turbomoleio.output.files"]], "turbomoleio.output.parser module": [[7, "module-turbomoleio.output.parser"]], "turbomoleio.output.states module": [[7, "module-turbomoleio.output.states"]], "turbomoleio.output.tests package": [[8, "turbomoleio-output-tests-package"]], "turbomoleio.output.tests.test_data module": [[8, "module-turbomoleio.output.tests.test_data"]], "turbomoleio.output.tests.test_files module": [[8, "module-turbomoleio.output.tests.test_files"]], "turbomoleio.output.tests.test_parser module": [[8, "module-turbomoleio.output.tests.test_parser"]], "turbomoleio.output.tests.test_states module": [[8, "module-turbomoleio.output.tests.test_states"]], "turbomoleio.testfiles package": [[9, "turbomoleio-testfiles-package"]], "turbomoleio.testfiles.utils module": [[9, "module-turbomoleio.testfiles.utils"]], "Appendix": [[10, "appendix"]], "Reporting bugs": [[11, "reporting-bugs"]], "Changelog": [[12, "changelog"]], "Release 1.3.0 (Feb 24, 2022)": [[12, "release-1-3-0-feb-24-2022"]], "Developer changes": [[12, "developer-changes"]], "Release 1.2.0 (Feb 16, 2022)": [[12, "release-1-2-0-feb-16-2022"]], "Release 1.1.1 (Feb 15, 2022)": [[12, "release-1-1-1-feb-15-2022"]], "Features added": [[12, "features-added"], [12, "id1"]], "Release 1.1.0 (Sep 20, 2021)": [[12, "release-1-1-0-sep-20-2021"]], "Bug fixing": [[12, "bug-fixing"]], "Testing and development": [[12, "testing-and-development"]], "Release 1.0.0 (Mar 11, 2021)": [[12, "release-1-0-0-mar-11-2021"]], "The coord file": [[13, "the-coord-file"]], "Periodic systems": [[13, "periodic-systems"]], "The data group files": [[14, "the-data-group-files"]], "The DataGroups object": [[14, "the-datagroups-object"]], "Accessing a data group value": [[14, "accessing-a-data-group-value"]], "Modifying a data group value": [[14, "modifying-a-data-group-value"]], "The Control object": [[14, "the-control-object"]], "Running define": [[15, "running-define"]], "The DefineRunner parameters": [[15, "the-definerunner-parameters"]], "Validation": [[15, "validation"], [16, "validation"]], "Define runner": [[16, "define-runner"]], "Tests": [[16, "tests"], [18, "tests"]], "Contributing": [[17, "contributing"]], "Output logs parsing": [[18, "output-logs-parsing"]], "Parsing a new quantity": [[18, "parsing-a-new-quantity"]], "Parsing a new type of log": [[18, "parsing-a-new-type-of-log"]], "Testing": [[19, "testing"]], "The test suite": [[19, "the-test-suite"]], "Unit tests": [[19, "unit-tests"]], "Integration tests": [[19, "integration-tests"], [19, "id1"]], "Writing new tests": [[19, "writing-new-tests"]], "Tests for output parsing": [[19, "tests-for-output-parsing"]], "Turbomole version change": [[19, "turbomole-version-change"]], "Standard procedure": [[19, "standard-procedure"]], "Unit-tests for output parsing": [[19, "unit-tests-for-output-parsing"]], "Versioning": [[20, "versioning"]], "Backward-compatibility": [[20, "backward-compatibility"]], "User guide": [[21, null]], "Contributing to turbomoleio": [[21, "contributing-to-turbomoleio"]], "Developer guide": [[21, null]], "Additional information": [[21, "additional-information"], [21, null]], "Indices and tables": [[21, "indices-and-tables"]], "License": [[22, "license"]], "Outputs parsing": [[23, "outputs-parsing"]], "The log files": [[23, "the-log-files"]], "Quick Start": [[23, "quick-start"]], "Overall Structure": [[23, "overall-structure"]], "Data and File Objects": [[23, "data-and-file-objects"]], "Common data objects": [[23, "common-data-objects"]], "File data objects": [[23, "file-data-objects"]], "The States object": [[23, "the-states-object"]]}, "indexentries": {"module": [[1, "module-turbomoleio"], [2, "module-turbomoleio.core"], [2, "module-turbomoleio.core.base"], [2, "module-turbomoleio.core.control"], [2, "module-turbomoleio.core.datagroups"], [2, "module-turbomoleio.core.molecule"], [2, "module-turbomoleio.core.periodic"], [2, "module-turbomoleio.core.symmetry"], [2, "module-turbomoleio.core.utils"], [3, "module-turbomoleio.core.tests"], [3, "module-turbomoleio.core.tests.test_control"], [3, "module-turbomoleio.core.tests.test_datagroups"], [3, "module-turbomoleio.core.tests.test_molecule"], [3, "module-turbomoleio.core.tests.test_periodic"], [3, "module-turbomoleio.core.tests.test_utils"], [4, "module-turbomoleio.input"], [4, "module-turbomoleio.input.define"], [4, "module-turbomoleio.input.utils"], [5, "module-turbomoleio.input.templates"], [6, "module-turbomoleio.input.tests"], [6, "module-turbomoleio.input.tests.test_define"], [6, "module-turbomoleio.input.tests.test_utils"], [7, "module-turbomoleio.output"], [7, "module-turbomoleio.output.data"], [7, "module-turbomoleio.output.files"], [7, "module-turbomoleio.output.parser"], [7, "module-turbomoleio.output.states"], [8, "module-turbomoleio.output.tests"], [8, "module-turbomoleio.output.tests.test_data"], [8, "module-turbomoleio.output.tests.test_files"], [8, "module-turbomoleio.output.tests.test_parser"], [8, "module-turbomoleio.output.tests.test_states"], [9, "module-turbomoleio.testfiles"], [9, "module-turbomoleio.testfiles.utils"]], "turbomoleio": [[1, "module-turbomoleio"]], "basesystem (class in turbomoleio.core.base)": [[2, "turbomoleio.core.base.BaseSystem"]], "bondangle (class in turbomoleio.core.molecule)": [[2, "turbomoleio.core.molecule.BondAngle"]], "collinearbendingangle (class in turbomoleio.core.molecule)": [[2, "turbomoleio.core.molecule.CollinearBendingAngle"]], "control (class in turbomoleio.core.control)": [[2, "turbomoleio.core.control.Control"]], "datagroups (class in turbomoleio.core.datagroups)": [[2, "turbomoleio.core.datagroups.DataGroups"]], "defaults (class in turbomoleio.core.control)": [[2, "turbomoleio.core.control.Defaults"]], "dihedralangle (class in turbomoleio.core.molecule)": [[2, "turbomoleio.core.molecule.DihedralAngle"]], "distance (class in turbomoleio.core.molecule)": [[2, "turbomoleio.core.molecule.Distance"]], "energy (class in turbomoleio.core.control)": [[2, "turbomoleio.core.control.Energy"]], "gradient (class in turbomoleio.core.control)": [[2, "turbomoleio.core.control.Gradient"]], "internaldefinition (class in turbomoleio.core.molecule)": [[2, "turbomoleio.core.molecule.InternalDefinition"]], "inversedistance (class in turbomoleio.core.molecule)": [[2, "turbomoleio.core.molecule.InverseDistance"]], "metric (turbomoleio.core.control.defaults attribute)": [[2, "turbomoleio.core.control.Defaults.METRIC"]], "moleculesystem (class in turbomoleio.core.molecule)": [[2, "turbomoleio.core.molecule.MoleculeSystem"]], "outofplaneangle (class in turbomoleio.core.molecule)": [[2, "turbomoleio.core.molecule.OutOfPlaneAngle"]], "periodicsystem (class in turbomoleio.core.periodic)": [[2, "turbomoleio.core.periodic.PeriodicSystem"]], "perpendicularbendingangle (class in turbomoleio.core.molecule)": [[2, "turbomoleio.core.molecule.PerpendicularBendingAngle"]], "shells (class in turbomoleio.core.control)": [[2, "turbomoleio.core.control.Shells"]], "add_bond_angle() (turbomoleio.core.molecule.moleculesystem method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.add_bond_angle"]], "add_cosmo() (turbomoleio.core.control.control method)": [[2, "turbomoleio.core.control.Control.add_cosmo"]], "add_data_group() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.add_data_group"]], "add_dihedral() (turbomoleio.core.molecule.moleculesystem method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.add_dihedral"]], "add_distance() (turbomoleio.core.molecule.moleculesystem method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.add_distance"]], "adg() (in module turbomoleio.core.control)": [[2, "turbomoleio.core.control.adg"]], "adg() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.adg"]], "as_dict() (turbomoleio.core.control.shells method)": [[2, "turbomoleio.core.control.Shells.as_dict"]], "as_dict() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.as_dict"]], "as_dict() (turbomoleio.core.molecule.moleculesystem method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.as_dict"]], "as_dict() (turbomoleio.core.periodic.periodicsystem method)": [[2, "turbomoleio.core.periodic.PeriodicSystem.as_dict"]], "cdg() (in module turbomoleio.core.control)": [[2, "turbomoleio.core.control.cdg"]], "cdg() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.cdg"]], "change_data_group() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.change_data_group"]], "cleanup_string() (in module turbomoleio.core.datagroups)": [[2, "turbomoleio.core.datagroups.cleanup_string"]], "compare() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.compare"]], "compare_datagroup_string() (in module turbomoleio.core.datagroups)": [[2, "turbomoleio.core.datagroups.compare_datagroup_string"]], "compute_value() (turbomoleio.core.molecule.bondangle method)": [[2, "turbomoleio.core.molecule.BondAngle.compute_value"]], "compute_value() (turbomoleio.core.molecule.collinearbendingangle method)": [[2, "turbomoleio.core.molecule.CollinearBendingAngle.compute_value"]], "compute_value() (turbomoleio.core.molecule.dihedralangle method)": [[2, "turbomoleio.core.molecule.DihedralAngle.compute_value"]], "compute_value() (turbomoleio.core.molecule.distance method)": [[2, "turbomoleio.core.molecule.Distance.compute_value"]], "compute_value() (turbomoleio.core.molecule.internaldefinition method)": [[2, "turbomoleio.core.molecule.InternalDefinition.compute_value"]], "compute_value() (turbomoleio.core.molecule.inversedistance method)": [[2, "turbomoleio.core.molecule.InverseDistance.compute_value"]], "compute_value() (turbomoleio.core.molecule.outofplaneangle method)": [[2, "turbomoleio.core.molecule.OutOfPlaneAngle.compute_value"]], "compute_value() (turbomoleio.core.molecule.perpendicularbendingangle method)": [[2, "turbomoleio.core.molecule.PerpendicularBendingAngle.compute_value"]], "coord_lines() (turbomoleio.core.base.basesystem method)": [[2, "turbomoleio.core.base.BaseSystem.coord_lines"]], "coord_str (turbomoleio.core.molecule.bondangle attribute)": [[2, "turbomoleio.core.molecule.BondAngle.coord_str"]], "coord_str (turbomoleio.core.molecule.collinearbendingangle attribute)": [[2, "turbomoleio.core.molecule.CollinearBendingAngle.coord_str"]], "coord_str (turbomoleio.core.molecule.dihedralangle attribute)": [[2, "turbomoleio.core.molecule.DihedralAngle.coord_str"]], "coord_str (turbomoleio.core.molecule.distance attribute)": [[2, "turbomoleio.core.molecule.Distance.coord_str"]], "coord_str (turbomoleio.core.molecule.internaldefinition attribute)": [[2, "turbomoleio.core.molecule.InternalDefinition.coord_str"]], "coord_str (turbomoleio.core.molecule.inversedistance attribute)": [[2, "turbomoleio.core.molecule.InverseDistance.coord_str"]], "coord_str (turbomoleio.core.molecule.outofplaneangle attribute)": [[2, "turbomoleio.core.molecule.OutOfPlaneAngle.coord_str"]], "coord_str (turbomoleio.core.molecule.perpendicularbendingangle attribute)": [[2, "turbomoleio.core.molecule.PerpendicularBendingAngle.coord_str"]], "coord_type (turbomoleio.core.molecule.bondangle attribute)": [[2, "turbomoleio.core.molecule.BondAngle.coord_type"]], "coord_type (turbomoleio.core.molecule.collinearbendingangle attribute)": [[2, "turbomoleio.core.molecule.CollinearBendingAngle.coord_type"]], "coord_type (turbomoleio.core.molecule.dihedralangle attribute)": [[2, "turbomoleio.core.molecule.DihedralAngle.coord_type"]], "coord_type (turbomoleio.core.molecule.distance attribute)": [[2, "turbomoleio.core.molecule.Distance.coord_type"]], "coord_type (turbomoleio.core.molecule.internaldefinition attribute)": [[2, "turbomoleio.core.molecule.InternalDefinition.coord_type"]], "coord_type (turbomoleio.core.molecule.inversedistance attribute)": [[2, "turbomoleio.core.molecule.InverseDistance.coord_type"]], "coord_type (turbomoleio.core.molecule.outofplaneangle attribute)": [[2, "turbomoleio.core.molecule.OutOfPlaneAngle.coord_type"]], "coord_type (turbomoleio.core.molecule.perpendicularbendingangle attribute)": [[2, "turbomoleio.core.molecule.PerpendicularBendingAngle.coord_type"]], "cpc() (in module turbomoleio.core.control)": [[2, "turbomoleio.core.control.cpc"]], "cpc() (turbomoleio.core.control.control method)": [[2, "turbomoleio.core.control.Control.cpc"]], "define_quit() (in module turbomoleio.core.utils)": [[2, "turbomoleio.core.utils.define_quit"]], "delta_e (turbomoleio.core.control.energy property)": [[2, "turbomoleio.core.control.Energy.delta_e"]], "empty() (turbomoleio.core.datagroups.datagroups class method)": [[2, "turbomoleio.core.datagroups.DataGroups.empty"]], "energy (turbomoleio.core.control.control property)": [[2, "turbomoleio.core.control.Control.energy"]], "from_dict() (turbomoleio.core.control.shells class method)": [[2, "turbomoleio.core.control.Shells.from_dict"]], "from_dict() (turbomoleio.core.datagroups.datagroups class method)": [[2, "turbomoleio.core.datagroups.DataGroups.from_dict"]], "from_dict() (turbomoleio.core.molecule.moleculesystem class method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.from_dict"]], "from_dict() (turbomoleio.core.periodic.periodicsystem class method)": [[2, "turbomoleio.core.periodic.PeriodicSystem.from_dict"]], "from_file() (turbomoleio.core.control.control class method)": [[2, "turbomoleio.core.control.Control.from_file"]], "from_file() (turbomoleio.core.control.energy class method)": [[2, "turbomoleio.core.control.Energy.from_file"]], "from_file() (turbomoleio.core.control.gradient class method)": [[2, "turbomoleio.core.control.Gradient.from_file"]], "from_file() (turbomoleio.core.control.shells class method)": [[2, "turbomoleio.core.control.Shells.from_file"]], "from_file() (turbomoleio.core.datagroups.datagroups class method)": [[2, "turbomoleio.core.datagroups.DataGroups.from_file"]], "from_file() (turbomoleio.core.molecule.moleculesystem class method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.from_file"]], "from_file() (turbomoleio.core.periodic.periodicsystem class method)": [[2, "turbomoleio.core.periodic.PeriodicSystem.from_file"]], "from_metric() (turbomoleio.core.control.control class method)": [[2, "turbomoleio.core.control.Control.from_metric"]], "from_string() (turbomoleio.core.control.energy class method)": [[2, "turbomoleio.core.control.Energy.from_string"]], "from_string() (turbomoleio.core.control.gradient class method)": [[2, "turbomoleio.core.control.Gradient.from_string"]], "from_string() (turbomoleio.core.control.shells class method)": [[2, "turbomoleio.core.control.Shells.from_string"]], "from_string() (turbomoleio.core.molecule.internaldefinition class method)": [[2, "turbomoleio.core.molecule.InternalDefinition.from_string"]], "from_string() (turbomoleio.core.molecule.moleculesystem class method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.from_string"]], "from_string() (turbomoleio.core.periodic.periodicsystem class method)": [[2, "turbomoleio.core.periodic.PeriodicSystem.from_string"]], "get_charge() (turbomoleio.core.control.control method)": [[2, "turbomoleio.core.control.Control.get_charge"]], "get_coord_lines() (in module turbomoleio.core.base)": [[2, "turbomoleio.core.base.get_coord_lines"]], "get_int_def_inconsistencies() (turbomoleio.core.molecule.moleculesystem method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.get_int_def_inconsistencies"]], "get_mol_and_indices_frozen() (in module turbomoleio.core.base)": [[2, "turbomoleio.core.base.get_mol_and_indices_frozen"]], "get_shells() (turbomoleio.core.control.control method)": [[2, "turbomoleio.core.control.Control.get_shells"]], "get_subclass_from_str() (turbomoleio.core.molecule.internaldefinition static method)": [[2, "turbomoleio.core.molecule.InternalDefinition.get_subclass_from_str"]], "get_subfiles_list() (turbomoleio.core.control.control method)": [[2, "turbomoleio.core.control.Control.get_subfiles_list"]], "get_tm_version() (in module turbomoleio.core.utils)": [[2, "turbomoleio.core.utils.get_tm_version"]], "gradient (turbomoleio.core.control.control property)": [[2, "turbomoleio.core.control.Control.gradient"]], "has_inconsistencies() (turbomoleio.core.molecule.moleculesystem method)": [[2, "turbomoleio.core.molecule.MoleculeSystem.has_inconsistencies"]], "irreps (turbomoleio.core.control.shells property)": [[2, "turbomoleio.core.control.Shells.irreps"]], "is_uhf (turbomoleio.core.control.control property)": [[2, "turbomoleio.core.control.Control.is_uhf"]], "is_valid() (turbomoleio.core.molecule.internaldefinition method)": [[2, "turbomoleio.core.molecule.InternalDefinition.is_valid"]], "kdg() (in module turbomoleio.core.control)": [[2, "turbomoleio.core.control.kdg"]], "kdg() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.kdg"]], "kill_data_group() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.kill_data_group"]], "last_grad_max (turbomoleio.core.control.gradient property)": [[2, "turbomoleio.core.control.Gradient.last_grad_max"]], "last_grad_norm (turbomoleio.core.control.gradient property)": [[2, "turbomoleio.core.control.Gradient.last_grad_norm"]], "max_gradients (turbomoleio.core.control.gradient property)": [[2, "turbomoleio.core.control.Gradient.max_gradients"]], "mdgo() (in module turbomoleio.core.control)": [[2, "turbomoleio.core.control.mdgo"]], "mdgo() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.mdgo"]], "modify_data_group_options() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.modify_data_group_options"]], "molecule (turbomoleio.core.molecule.moleculesystem property)": [[2, "turbomoleio.core.molecule.MoleculeSystem.molecule"]], "n_atoms (turbomoleio.core.molecule.bondangle attribute)": [[2, "turbomoleio.core.molecule.BondAngle.n_atoms"]], "n_atoms (turbomoleio.core.molecule.collinearbendingangle attribute)": [[2, "turbomoleio.core.molecule.CollinearBendingAngle.n_atoms"]], "n_atoms (turbomoleio.core.molecule.dihedralangle attribute)": [[2, "turbomoleio.core.molecule.DihedralAngle.n_atoms"]], "n_atoms (turbomoleio.core.molecule.distance attribute)": [[2, "turbomoleio.core.molecule.Distance.n_atoms"]], "n_atoms (turbomoleio.core.molecule.internaldefinition attribute)": [[2, "turbomoleio.core.molecule.InternalDefinition.n_atoms"]], "n_atoms (turbomoleio.core.molecule.inversedistance attribute)": [[2, "turbomoleio.core.molecule.InverseDistance.n_atoms"]], "n_atoms (turbomoleio.core.molecule.outofplaneangle attribute)": [[2, "turbomoleio.core.molecule.OutOfPlaneAngle.n_atoms"]], "n_atoms (turbomoleio.core.molecule.perpendicularbendingangle attribute)": [[2, "turbomoleio.core.molecule.PerpendicularBendingAngle.n_atoms"]], "n_steps (turbomoleio.core.control.energy property)": [[2, "turbomoleio.core.control.Energy.n_steps"]], "n_steps (turbomoleio.core.control.gradient property)": [[2, "turbomoleio.core.control.Gradient.n_steps"]], "ndg (turbomoleio.core.datagroups.datagroups property)": [[2, "turbomoleio.core.datagroups.DataGroups.ndg"]], "norms (turbomoleio.core.control.gradient property)": [[2, "turbomoleio.core.control.Gradient.norms"]], "number_of_data_groups (turbomoleio.core.datagroups.datagroups property)": [[2, "turbomoleio.core.datagroups.DataGroups.number_of_data_groups"]], "plot() (turbomoleio.core.control.energy method)": [[2, "turbomoleio.core.control.Energy.plot"]], "plot() (turbomoleio.core.control.gradient method)": [[2, "turbomoleio.core.control.Gradient.plot"]], "remove_comments() (in module turbomoleio.core.datagroups)": [[2, "turbomoleio.core.datagroups.remove_comments"]], "remove_dg_from_list() (in module turbomoleio.core.datagroups)": [[2, "turbomoleio.core.datagroups.remove_dg_from_list"]], "remove_last_energy() (turbomoleio.core.control.control method)": [[2, "turbomoleio.core.control.Control.remove_last_energy"]], "remove_last_gradient() (turbomoleio.core.control.control method)": [[2, "turbomoleio.core.control.Control.remove_last_gradient"]], "sdg() (in module turbomoleio.core.control)": [[2, "turbomoleio.core.control.sdg"]], "sdg() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.sdg"]], "sdgo() (in module turbomoleio.core.control)": [[2, "turbomoleio.core.control.sdgo"]], "sdgo() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.sdgo"]], "set_disp() (turbomoleio.core.control.control method)": [[2, "turbomoleio.core.control.Control.set_disp"]], "show_data_group() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.show_data_group"]], "show_data_group_option() (turbomoleio.core.datagroups.datagroups method)": [[2, "turbomoleio.core.datagroups.DataGroups.show_data_group_option"]], "show_subfile_fname() (turbomoleio.core.datagroups.datagroups method)": [[2, 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"turbomoleio.output.tests.test_data.test_AoforceVibrationalData"]], "test_scfiterationdata() (in module turbomoleio.output.tests.test_data)": [[8, "turbomoleio.output.tests.test_data.test_ScfIterationData"]], "test_closed() (in module turbomoleio.output.tests.test_states)": [[8, "turbomoleio.output.tests.test_states.test_closed"]], "test_convert_float() (turbomoleio.output.tests.test_parser.testfunctions method)": [[8, "turbomoleio.output.tests.test_parser.TestFunctions.test_convert_float"]], "test_convert_int() (turbomoleio.output.tests.test_parser.testfunctions method)": [[8, "turbomoleio.output.tests.test_parser.TestFunctions.test_convert_int"]], "test_convert_time_string() (turbomoleio.output.tests.test_parser.testfunctions method)": [[8, "turbomoleio.output.tests.test_parser.TestFunctions.test_convert_time_string"]], "test_eiger_runner() (in module turbomoleio.output.tests.test_states)": [[8, "turbomoleio.output.tests.test_states.test_eiger_runner"]], "test_error_homo() (in module turbomoleio.output.tests.test_states)": [[8, "turbomoleio.output.tests.test_states.test_error_homo"]], "test_fail_all_done_check() (turbomoleio.output.tests.test_parser.testparser method)": [[8, "turbomoleio.output.tests.test_parser.TestParser.test_fail_all_done_check"]], "test_get_split_jobex_parsers() (turbomoleio.output.tests.test_parser.testparser method)": [[8, "turbomoleio.output.tests.test_parser.TestParser.test_get_split_jobex_parsers"]], "test_get_value() (turbomoleio.output.tests.test_parser.testparser method)": [[8, "turbomoleio.output.tests.test_parser.TestParser.test_get_value"]], "test_grep_line() (turbomoleio.output.tests.test_parser.testparser method)": [[8, "turbomoleio.output.tests.test_parser.TestParser.test_grep_line"]], "test_hole() (in module turbomoleio.output.tests.test_states)": [[8, "turbomoleio.output.tests.test_states.test_hole"]], "test_no_empty_states() (in module turbomoleio.output.tests.test_states)": [[8, "turbomoleio.output.tests.test_states.test_no_empty_states"]], "test_parsing_failures() (in module turbomoleio.output.tests.test_states)": [[8, "turbomoleio.output.tests.test_states.test_parsing_failures"]], "test_properties() (turbomoleio.output.tests.test_files.testfiles method)": [[8, "turbomoleio.output.tests.test_files.TestFiles.test_properties"]], "test_properties() (turbomoleio.output.tests.test_parser.testparser method)": [[8, "turbomoleio.output.tests.test_parser.TestParser.test_properties"]], "test_state() (in module turbomoleio.output.tests.test_states)": [[8, "turbomoleio.output.tests.test_states.test_state"]], "test_str() (in module turbomoleio.output.tests.test_data)": [[8, "turbomoleio.output.tests.test_data.test_str"]], "test_uhf() (in module turbomoleio.output.tests.test_states)": [[8, "turbomoleio.output.tests.test_states.test_uhf"]], "turbomoleio.output.tests": [[8, "module-turbomoleio.output.tests"]], "turbomoleio.output.tests.test_data": [[8, "module-turbomoleio.output.tests.test_data"]], "turbomoleio.output.tests.test_files": [[8, "module-turbomoleio.output.tests.test_files"]], "turbomoleio.output.tests.test_parser": [[8, "module-turbomoleio.output.tests.test_parser"]], "turbomoleio.output.tests.test_states": [[8, "module-turbomoleio.output.tests.test_states"]], "itestconfig (class in turbomoleio.testfiles.utils)": [[9, "turbomoleio.testfiles.utils.ItestConfig"]], "itesterror": [[9, "turbomoleio.testfiles.utils.ItestError"]], "assert_msonable() (in module turbomoleio.testfiles.utils)": [[9, "turbomoleio.testfiles.utils.assert_MSONable"]], "assert_almost_equal() (in module turbomoleio.testfiles.utils)": [[9, "turbomoleio.testfiles.utils.assert_almost_equal"]], "compare_differences() (in module turbomoleio.testfiles.utils)": [[9, "turbomoleio.testfiles.utils.compare_differences"]], "define_timeout (turbomoleio.testfiles.utils.itestconfig attribute)": [[9, "turbomoleio.testfiles.utils.ItestConfig.define_timeout"]], "delete_tmp_dir (turbomoleio.testfiles.utils.itestconfig attribute)": [[9, "turbomoleio.testfiles.utils.ItestConfig.delete_tmp_dir"]], "dryrun (turbomoleio.testfiles.utils.itestconfig attribute)": [[9, "turbomoleio.testfiles.utils.ItestConfig.dryrun"]], "dryrun_fpath (turbomoleio.testfiles.utils.itestconfig attribute)": [[9, "turbomoleio.testfiles.utils.ItestConfig.dryrun_fpath"]], "dryrun_use_ref_control (turbomoleio.testfiles.utils.itestconfig attribute)": [[9, "turbomoleio.testfiles.utils.ItestConfig.dryrun_use_ref_control"]], "generate_control_for_test() (in module turbomoleio.testfiles.utils)": [[9, "turbomoleio.testfiles.utils.generate_control_for_test"]], "generate_ref (turbomoleio.testfiles.utils.itestconfig attribute)": [[9, "turbomoleio.testfiles.utils.ItestConfig.generate_ref"]], "generate_reference_out_parser_files() (in module turbomoleio.testfiles.utils)": [[9, "turbomoleio.testfiles.utils.generate_reference_out_parser_files"]], "generate_reference_output() (in module turbomoleio.testfiles.utils)": [[9, "turbomoleio.testfiles.utils.generate_reference_output"]], "get_control_filepath() (in module turbomoleio.testfiles.utils)": [[9, "turbomoleio.testfiles.utils.get_control_filepath"]], "get_control_integration() (in module turbomoleio.testfiles.utils)": [[9, "turbomoleio.testfiles.utils.get_control_integration"]], "get_sp() (in module turbomoleio.testfiles.utils)": [[9, "turbomoleio.testfiles.utils.get_sp"]], "get_tfp() (in module turbomoleio.testfiles.utils)": [[9, "turbomoleio.testfiles.utils.get_tfp"]], "gisnan() (in module turbomoleio.testfiles.utils)": [[9, "turbomoleio.testfiles.utils.gisnan"]], "has_matplotlib() (in module turbomoleio.testfiles.utils)": [[9, "turbomoleio.testfiles.utils.has_matplotlib"]], "run_itest() (in module turbomoleio.testfiles.utils)": [[9, "turbomoleio.testfiles.utils.run_itest"]], "temp_dir() (in module turbomoleio.testfiles.utils)": [[9, "turbomoleio.testfiles.utils.temp_dir"]], "tol (turbomoleio.testfiles.utils.itestconfig attribute)": [[9, "turbomoleio.testfiles.utils.ItestConfig.tol"]], "touch_file() (in module turbomoleio.testfiles.utils)": [[9, "turbomoleio.testfiles.utils.touch_file"]], "turbomoleio.testfiles": [[9, "module-turbomoleio.testfiles"]], "turbomoleio.testfiles.utils": [[9, "module-turbomoleio.testfiles.utils"]]}})
\ No newline at end of file
diff --git a/docs_rst/index.rst b/docs_rst/index.rst
index 85a6ef5..714e8d9 100644
--- a/docs_rst/index.rst
+++ b/docs_rst/index.rst
@@ -27,14 +27,15 @@ turbomoleio
 turbomoleio is a python library containing a set of tools for the generation of inputs and parsing of
 outputs for `TURBOMOLE `_, based on the open-source `pymatgen `_
 library. turbomoleio is compatible with python version 3.8 and higher. The current version of turbomoleio is
-compatible with TURBOMOLE version 7.5. Care is taken to provide backward compatibility for parsing of output
+compatible with TURBOMOLE version 7.6. Care is taken to provide backward compatibility for parsing of output
 files generated with versions of TURBOMOLE down to 7.3. Full compatibility (i.e. input generation using define)
-is only tested for TURBOMOLE version 7.5. The following table summarizes the compatibility (full, including input
+is only tested for TURBOMOLE version 7.6. The following table summarizes the compatibility (full, including input
 generation using define) between TURBOMOLE and turbomoleio versions:
 
 ======================= =======================
 TURBOMOLE version(s)    turbomoleio version(s)
 ======================= =======================
+7.6 series              1.4.x series
 7.5 series              1.3.x series
 7.4 series              1.2.x series
 7.3 series              1.0.x and 1.1.x series
diff --git a/pyproject.toml b/pyproject.toml
index 94e2e45..96b6f4a 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "turbomoleio"
-version = "1.3.1"
+version = "1.4.0"
 description = """\
     Turbomoleio is a python package containing a set of tools \
     for the generation of inputs and parsing of outputs for \
diff --git a/turbomoleio/__version__.py b/turbomoleio/__version__.py
index 466bb7f..ae5e5f4 100644
--- a/turbomoleio/__version__.py
+++ b/turbomoleio/__version__.py
@@ -35,4 +35,4 @@
 open-source `pymatgen `_ library.
 Turbomoleio is compatible with python version 3.8+. Full documentation
 can be found on ``_. """
-__version__ = "1.3.1"
+__version__ = "1.4.0"
diff --git a/turbomoleio/output/parser.py b/turbomoleio/output/parser.py
index d10d5a5..0307971 100644
--- a/turbomoleio/output/parser.py
+++ b/turbomoleio/output/parser.py
@@ -409,12 +409,15 @@ def header(self):
         # In this case turbomole version and build will be set to None.
         # For example it may be:
         # escf (node001) : TURBOMOLE rev. compiled 1 Jul 2018 at 20:38:15
-        r_version = r"V([\d\.]+\d)\s+.*"
+        #
+        # Note: TURBOMOLE 7.6 uses the notation 7-6. Catch it and convert to 7.6
+        r_version = r"V([\d\.-]+\d)\s+.*"
         r_build = r"V[\d\.]+\d\s+\((.*)\)"
         match_version = re.search(r_version, match.group(3).strip())
         match_build = re.search(r_build, match.group(3).strip())
         if match_version:
             tm_version = match_version.group(1).strip()
+            tm_version = tm_version.replace("-", ".")
         else:
             tm_version = None
         if match_build:
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/aoforce/aceton_full/aoforce.log b/turbomoleio/testfiles/outputs/TM_v7.6/aoforce/aceton_full/aoforce.log
new file mode 100644
index 0000000..97ded4a
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/aoforce/aceton_full/aoforce.log
@@ -0,0 +1,844 @@
+
+ force (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:18:05.960 
+
+
+
+                             T U R B O M O L E   
+
+                          a o f o r c e - program
+
+                        using direct algorithms for
+
+                       SCF level calculations of
+                         * harmonic force constants
+                         * hyperpolarizabilities
+                         * IR and RAMAN intensities
+                         * VCD intensities
+
+                       DFT level calculations of
+                         * harmonic force constants
+                         * IR intensities
+                                                   
+       Stephan Boecker, Peter Deglmann, Filipp Furche and Marco Haeser
+                          Quantum Chemistry Group
+                          Universitaet  Karlsruhe
+                                   Germany
+
+ 
+ 
+ 
+ 
+     References :
+ 
+       RI-J implementation:
+         Peter Deglmann, Klaus May, Filipp Furche, Reinhart Ahlrichs
+                 Chem. Phys. Lett. 384:103 (2004)
+ 
+       Efficiency, technical details:
+         Peter Deglmann, Filipp Furche, Reinhart Ahlrichs
+                 Chem. Phys. Lett. 362:511 (2002)
+ 
+       Search of lowest eigenvalues by iterative diagonalization:
+         Peter Deglmann, Filipp Furche
+                 J. Chem. Phys. 117:9535 (2002)
+ 
+       Vibrational circular dichroism implementation:
+        Kevin Reiter, Michael Kuehn, Florian Weigend
+                 J. Chem. Phys. 146:054102 (2017)  
+ 
+ 
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.05814498   -3.50738391    0.00000000    o      8.000     0
+          2.43488579    0.35436813    0.00000000    c      6.000     0
+         -2.48030013    0.26702469    0.00000000    c      6.000     0
+         -0.00509977   -1.20231423    0.00000000    c      6.000     0
+          2.11408643    2.42830913    0.00000000    h      1.000     0
+         -4.10640229   -1.05476626    0.00000000    h      1.000     0
+          3.57887083   -0.16668276    1.68562205    h      1.000     0
+          3.57887083   -0.16668276   -1.68562205    h      1.000     0
+         -2.58652834    1.52406399    1.68701865    h      1.000     0
+         -2.58652834    1.52406399   -1.68701865    h      1.000     0
+ 
+       center of nuclear mass  :    0.00543831   -1.01535818    0.00000000
+       center of nuclear charge:    0.00482639   -0.85800920    0.00000000
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    c        3     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        6      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:   10    120     68
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   28
+   total number of contracted shells         :   36
+   total number of cartesian basis functions :   72
+   total number of SCF-basis functions       :   68
+
+
+ symmetry group of the molecule :   cs
+
+ the group has the following generators :
+   c1(z)
+   mirror plane sigma(xy)
+
+    2 symmetry operations found
+
+ there are 2 real representations :   a'   a"  
+
+ maximum number of shells which are related by symmetry :  2
+
+
+ determining totally symmetric integral contributions 
+    - equivalent to irreducible tensor elements - 
+ which can be formed within each triple of representations :
+
+             representation triple      contributions
+
+              a'    a'    a'              1
+              a'    a"    a"              1
+              a"    a'    a"              1
+              a"    a"    a'              1
+
+    mo occupation :
+   irrep   mo's   occupied
+    a'      48       13
+    a"      20        3
+ 
+ number of basis functions   :    68
+ number of occupied orbitals :    16
+ 
+  MOs are in ASCII format !
+
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=8
+ time elapsed for calculating density matrices :   0.001 sec
+
+ number of non-frozen orbitals          :    68
+ number of non-frozen occupied orbitals :    16
+ Blocking parameters 
+ shells:
+    index      start shell   last shell  start bf    last bf    #bf 
+       1             1          36             1         72     72
+          size of I/O Block in Byte:                1244160
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     8
+ partition function    : becke
+ partition sharpness   :                     3
+  
+ 
+ Derivatives of quadrature weights will be included
+ 
+ preparing DFT   numerical integration ....
+          Overall gridpoints after grid construction =         24534
+ Ordering of quadrature gridpoints disabled.
+ 
+ 
+ 
+ 
+ OCCUPIED-OCCUPIED TENSOR SPACES :
+
+          IRREP   tensor space dimension   number of roots
+
+           a'              178                  15
+           a"               78                   9
+ 
+ OCCUPIED-VIRTUAL TENSOR SPACES :
+
+          IRREP   tensor space dimension   number of roots
+
+           a'              506                  15
+           a"              326                   9
+ 
+ 
+ 
+ 
+ CONSTRUCTING integral bounds
+
+ setting up bound for integral derivative estimation
+
+ increment for numerical differentiation : 0.00050000
+ 
+ machine precision:   2.220446049250313E-016
+
+ integral neglect threshold       :  0.10E-09
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+ 
+ 
+ 
+ PREPARING NUMERICAL INTEGRATION
+ 
+ Remaining core memory for DFT =                   497 MB
+ 
+ Memory needed per atom    =                    61 KiB
+ 
+     i. e.                    10 atoms per loop
+
+ Calculating ground state density on molecular grid
+
+ Integral of ground state density: N =   32.00001039751107    
+
+
+ 
+ 
+ CONSTRUCTING first deriv. of  -> Dip. deriv.
+  dipole integral derivatives will be neglected if
+  expon. factor <0.694444E-12
+      ...terminated. cpu:       0.00       wall:       0.00
+ 
+ 
+ 
+ 
+ CONSTRUCTING first deriv. of  
+                                   -> RHS
+              second deriv. of       -> Hessian
+                                   -> Hessian
+                               nucl. rep.   -> Hessian
+     integrals are neglected if expon. factor <  6.944444444444444E-014
+      ...terminated. cpu:       0.04       wall:       0.06
+ 
+ 
+ 
+ 
+ CONSTRUCTING second deriv. of 2e energy    -> Hessian
+   treating Coulomb (and exchange) contribution
+     integrals will be neglected if total contribution <  6.944444444444444E-010
+      ...terminated. cpu:       1.78       wall:       1.78
+   treating exchange-correlation contribution
+      ...terminated. cpu:       2.06       wall:       2.06
+ 
+ 
+ 
+ 
+ CONSTRUCTING S(i,j)xi
+      ...terminated. cpu:       0.00       wall:       0.02
+ 
+ 
+ 
+ 
+ CONSTRUCTING *S(i,j)xi          -> Dip. deriv.
+      ...terminated. cpu:       0.00       wall:       0.01
+ 
+ 
+ 
+ 
+ CONSTRUCTING epsilon(i)*S(i,j)xi*S(i,j)chi -> Hessian
+      ...terminated. cpu:       0.00       wall:       0.01
+ 
+ 
+ 
+ 
+ CONSTRUCTING G(a,i)[S(k,l)xi]              -> RHS
+              G(i,j)[S(k,l)xi]*S(i,j)chi    -> Hessian
+ 
+         Maximum core memory set to                    500 MB
+         This corresponds to                 12082 vectors in CAO basis
+      ...terminated. cpu:       0.99       wall:       1.11
+ 
+ 
+ 
+ 
+ CONSTRUCTING G(mu,nu)[D(kap,lam)]xi
+ 
+          Maximum core memory set to                    500 MB
+          Atoms treated simultaneously :                    10
+ max of dfo   6.84546970462346     
+      ...terminated. cpu:       1.58       wall:       1.62
+ 
+ 
+ 
+ 
+ CONSTRUCTING F(a,i)xi                      -> RHS
+              F(i,j)xi*S(i,j)chi            -> Hessian
+ 
+        Maximum core memory set to                   500 MB
+        This corresponds to                 20911 vectors in CAO basis
+      ...terminated. cpu:       0.00       wall:       0.03
+ 
+ 
+ 
+ 
+ CONSTRUCTING epsilon(i)*S(a,i)xi           -> RHS
+      ...terminated. cpu:       0.00       wall:       0.03
+ 
+ 
+ 
+ 
+ SOLVING CPHF equations
+ 
+ Residuum convergence criterium   :  1.000000000000000E-005
+ 
+ Maximum number of Davidson iterations set to                    25
+
+ logfile cphf_a'   will be constructed
+
+ logfile cphf_a"   will be constructed
+  Switching to small grid
+        preparing DFT   numerical integration ....
+          Overall gridpoints after grid construction =          6727
+
+ Calculating ground state density on molecular grid
+
+ Integral of ground state density: N =   32.00124448156419    
+
+
+
+
+                       Nonorthonormal Krylov Space Iteration
+
+
+ total number of roots to be determined: 24
+
+
+ maximum core memory set to          500 MB,
+ corresponding to    12082 vectors in CAO basis
+
+
+ maximum number of simultaneously treated vectors (including degeneracy):       24
+
+
+ Iteration IRREP Converged      Max. Euclidean
+                 roots          residual norm
+
+    1       a'       0        6.477864201546545D-02
+            a"       0        2.101071400167658D-02
+ 
+    2       a'       0        3.108084414748305D-03
+            a"       0        2.142588191202605D-03
+ 
+    3       a'       0        1.493542249240670D-04
+            a"       0        1.131083813417664D-04
+ 
+    4       a'      15        3.352126044199397D-06
+            a"       9        1.725170449884324D-06
+ 
+
+ converged!
+
+  Switching to fine grid
+        preparing numerical DFT   integration ....
+          Overall gridpoints after grid construction =         24534
+
+ Calculating ground state density on molecular grid
+
+ Integral of ground state density: N =   32.00001039751096    
+
+
+
+ Iteration IRREP Converged      Max. Euclidean
+                 roots          residual norm
+
+    5       a'       0        7.333438424219129D-05
+            a"       1        3.947239674627336D-05
+ 
+
+ NOTE: Residual norms are larger than 1.00D-05 due to mgrid option!
+
+      ...terminated. cpu:       2.91       wall:       4.14
+ 
+ 
+ 
+ 
+ CONSTRUCTING *U(a,i)xi          -> Dip. deriv.
+      ...terminated. cpu:       0.00       wall:       0.03
+ 
+ 
+ 
+ 
+ CONSTRUCTING RHS(a,i)xi*U(a,i)chi          -> Hessian
+      ...terminated. cpu:       0.00       wall:       0.02
+ 
+ 
+ 
+ 
+
+            -----------------------
+            permanent dipole moment
+            -----------------------
+
+                                   x                y                z
+    electronic part       :   -0.1320527169    28.4792736263     0.0000000000
+     nuclear   part       :    0.1544443291   -27.4562944460     0.0000000000
+     total                :    0.0223916123     1.0229791802     0.0000000000
+
+ with reference to the point :   0.0000000        0.0000000        0.0000000
+ (given in atomic units)
+    | dipole |       :    2.6007961843  debye
+
+   ***  dipole moment & cartesian dipole gradients written onto
+        $dipole, $dipgrad,  file=  ***
+
+             -----------------------------------
+             rotational and vibrational analysis
+             -----------------------------------
+
+
+            ==============================================================
+            ATOMIC WEIGHTS (average over the natural occurance of isotops)
+            ==============================================================
+            ('*' denotes special isotop !)
+              1     o                15.99940
+              2     c                12.01115
+              3     c                12.01115
+              4     c                12.01115
+              5     h                 1.00797
+              6     h                 1.00797
+              7     h                 1.00797
+              8     h                 1.00797
+              9     h                 1.00797
+             10     h                 1.00797
+
+          -------------------------------------------------
+          CARTESIAN FORCE CONSTANT MATRIX (hartree/bohr**2)
+         (translational & rotational space projected out)
+          -------------------------------------------------
+
+   ATOM              1 o                           2 c 
+                  dx        dy        dz        dx        dy        dz
+   1 o     dx  0.0913170
+           dy -0.0209348 0.8146043
+           dz  0.0000000 0.0000000 0.0233904
+   2 c     dx  0.0091027-0.0236357 0.0000000 0.4557639
+           dy -0.0377307-0.0460284 0.0000000-0.0514885 0.5439242
+           dz  0.0000000 0.0000000 0.0144987 0.0000000 0.0000000 0.5005750
+   3 c     dx  0.0065161 0.0227628 0.0000000-0.0228034 0.0086204 0.0000000
+           dy  0.0411011-0.0456585 0.0000000-0.0111798 0.0098318 0.0000000
+           dz  0.0000000 0.0000000 0.0266572 0.0000000 0.0000000 0.0162371
+   4 c     dx -0.1041944 0.0192110 0.0000000-0.1574393-0.0358888 0.0000000
+           dy  0.0166642-0.7194296 0.0000000-0.0231301-0.0924610 0.0000000
+           dz  0.0000000 0.0000000-0.0667069 0.0000000 0.0000000-0.0778951
+   5 h     dx -0.0066643-0.0063504 0.0000000-0.0539389 0.0441601 0.0000000
+           dy -0.0059735-0.0023413 0.0000000 0.0401411-0.2957971 0.0000000
+           dz  0.0000000 0.0000000 0.0030133 0.0000000 0.0000000-0.0449312
+   6 h     dx  0.0055322 0.0002087 0.0000000-0.0029683 0.0038922 0.0000000
+           dy -0.0015039 0.0013546 0.0000000 0.0021558-0.0013958 0.0000000
+           dz  0.0000000 0.0000000-0.0013635 0.0000000 0.0000000 0.0031039
+   7 h     dx  0.0026664 0.0016599 0.0027691-0.1135505 0.0348737-0.1174381
+           dy -0.0000239-0.0006543 0.0023441 0.0339304-0.0595703 0.0521337
+           dz  0.0000204-0.0006834 0.0012572-0.1137919 0.0526290-0.2061868
+   8 h     dx  0.0026664 0.0016599-0.0027691-0.1135505 0.0348737 0.1174381
+           dy -0.0000239-0.0006543-0.0023441 0.0339304-0.0595703-0.0521337
+           dz -0.0000204 0.0006834 0.0012572 0.1137919-0.0526290-0.2061868
+   9 h     dx -0.0034711 0.0027093-0.0036452-0.0003078-0.0006560-0.0029263
+           dy  0.0042126-0.0005962 0.0023117-0.0003618 0.0005335 0.0018734
+           dz  0.0002208 0.0013222-0.0010018 0.0002436-0.0005195 0.0003925
+  10 h     dx -0.0034711 0.0027093 0.0036452-0.0003078-0.0006560 0.0029263
+           dy  0.0042126-0.0005962-0.0023117-0.0003618 0.0005335-0.0018734
+           dz -0.0002208-0.0013222-0.0010018-0.0002436 0.0005195 0.0003925
+
+   ATOM              3 c                           4 c 
+                  dx        dy        dz        dx        dy        dz
+   3 c     dx  0.4840557
+           dy  0.0668786 0.5306872
+           dz  0.0000000 0.0000000 0.4931068
+   4 c     dx -0.1712406 0.0253591 0.0000000 0.4700503
+           dy  0.0272593-0.0876386 0.0000000-0.0162746 0.9184458
+           dz  0.0000000 0.0000000-0.0851780 0.0000000 0.0000000 0.2288788
+   5 h     dx -0.0003227 0.0011608 0.0000000 0.0122792-0.0247092 0.0000000
+           dy  0.0006916 0.0014233 0.0000000 0.0098541-0.0124002 0.0000000
+           dz  0.0000000 0.0000000 0.0003461 0.0000000 0.0000000-0.0041548
+   6 h     dx -0.2006438-0.1282381 0.0000000-0.0226061-0.0222595 0.0000000
+           dy -0.1325824-0.1531023 0.0000000 0.0143058 0.0113448 0.0000000
+           dz  0.0000000 0.0000000-0.0465157 0.0000000 0.0000000-0.0010137
+   7 h     dx -0.0023107-0.0028874 0.0022828-0.0170527 0.0068515-0.0223042
+           dy -0.0006888-0.0002884 0.0014497-0.0070282 0.0037375-0.0157083
+           dz  0.0002719-0.0004800-0.0004569 0.0023968 0.0004542 0.0009674
+   8 h     dx -0.0023107-0.0028874-0.0022828-0.0170527 0.0068515 0.0223042
+           dy -0.0006888-0.0002884-0.0014497-0.0070282 0.0037375 0.0157083
+           dz -0.0002719 0.0004800-0.0004569-0.0023968-0.0004542 0.0009674
+   9 h     dx -0.0454700 0.0053466 0.0129010 0.0036281 0.0143734 0.0247054
+           dy  0.0038736-0.1274830-0.1256112-0.0012551-0.0126681-0.0123443
+           dz  0.0099487-0.1221293-0.2018698-0.0013370 0.0011797 0.0020674
+  10 h     dx -0.0454700 0.0053466-0.0129010 0.0036281 0.0143734-0.0247054
+           dy  0.0038736-0.1274830 0.1256112-0.0012551-0.0126681 0.0123443
+           dz -0.0099487 0.1221293-0.2018698 0.0013370-0.0011797 0.0020674
+
+   ATOM              5 h                           6 h 
+                  dx        dy        dz        dx        dy        dz
+   5 h     dx  0.0539948
+           dy -0.0440257 0.3166285
+           dz  0.0000000 0.0000000 0.0420425
+   6 h     dx  0.0006959 0.0003399 0.0000000 0.2158177
+           dy  0.0000021 0.0001263 0.0000000 0.1393128 0.1583163
+           dz  0.0000000 0.0000000-0.0000904 0.0000000 0.0000000 0.0426306
+   7 h     dx -0.0023523-0.0001010-0.0020402-0.0009894 0.0003609 0.0005794
+           dy  0.0149379-0.0040357 0.0236514-0.0001596 0.0002151 0.0000702
+           dz  0.0023659-0.0010125 0.0019808 0.0000811 0.0000223-0.0001426
+   8 h     dx -0.0023523-0.0001010 0.0020402-0.0009894 0.0003609-0.0005794
+           dy  0.0149379-0.0040357-0.0236514-0.0001596 0.0002151-0.0000702
+           dz -0.0023659 0.0010125 0.0019808-0.0000811-0.0000223-0.0001426
+   9 h     dx -0.0006697-0.0004127 0.0002158 0.0030756-0.0112060-0.0191188
+           dy -0.0000567 0.0002160 0.0000310 0.0035316-0.0085371-0.0134284
+           dz  0.0001632 0.0003657-0.0000935-0.0003347 0.0023959 0.0017670
+  10 h     dx -0.0006697-0.0004127-0.0002158 0.0030756-0.0112060 0.0191188
+           dy -0.0000567 0.0002160-0.0000310 0.0035316-0.0085371 0.0134284
+           dz -0.0001632-0.0003657-0.0000935 0.0003347-0.0023959 0.0017670
+
+   ATOM              7 h                           8 h 
+                  dx        dy        dz        dx        dy        dz
+   7 h     dx  0.1233029
+           dy -0.0361874 0.0591537
+           dz  0.1222934-0.0573306 0.2197784
+   8 h     dx  0.0097529-0.0046210-0.0138153 0.1233029
+           dy -0.0046210 0.0014931 0.0063772-0.0361874 0.0591537
+           dz  0.0138153-0.0063772-0.0171354-0.1222934 0.0573306 0.2197784
+   9 h     dx -0.0004521-0.0003514 0.0000589 0.0009855 0.0001920-0.0001187
+           dy  0.0003572-0.0000387-0.0000725-0.0003063-0.0000120-0.0000964
+           dz  0.0000229 0.0000223-0.0000054-0.0000198 0.0002554-0.0000567
+  10 h     dx  0.0009855 0.0001920 0.0001187-0.0004521-0.0003514-0.0000589
+           dy -0.0003063-0.0000120 0.0000964 0.0003572-0.0000387 0.0000725
+           dz  0.0000198-0.0002554-0.0000567-0.0000229-0.0000223-0.0000054
+
+   ATOM              9 h                          10 h 
+                  dx        dy        dz        dx        dy        dz
+   9 h     dx  0.0429582
+           dy -0.0083447 0.1373388
+           dz -0.0104899 0.1322222 0.2165091
+  10 h     dx -0.0002766-0.0016504 0.0015822 0.0429582
+           dy -0.0016504 0.0112469-0.0151146-0.0083447 0.1373388
+           dz -0.0015822 0.0151146-0.0177087 0.0104899-0.1322222 0.2165091
+ 
+
+   *** projected hessian written onto $hessian (projected), file= ***
+
+ dipole moment in principle axis system (a.u.) :
+     0.0205132454     1.0230185698     0.0000000000
+ norm :   1.02322421172582     
+
+ rotational constants b for rotations around axis of inertia
+ and optical intensities for (1 <-- 0) transition
+
+   b   :     0.3345568942     0.2768703230     0.1607738674   (cm**(-1))
+   b   :       10029.7634        8300.3635        4819.8793     (MHz)
+  int. :     0.0004207932     1.0465669942     0.0000000000     (a.u.)
+
+   x   :     0.9999983143     0.0018361363     0.0000000000
+   y   :    -0.0018361363     0.9999983143     0.0000000000
+   z   :     0.0000000000     0.0000000000     1.0000000000
+
+   ***  normal modes written onto $vibrational normal modes, file=  ***
+
+  Keyword $vibrational reduced masses missing in file 
+
+
+   ***  vibrational spectroscopic data written onto$vibrational spectrum   
+        file=  ***
+
+          ---------------------------------------------------
+          NORMAL MODES and VIBRATIONAL FREQUENCIES (cm**(-1))
+          ---------------------------------------------------
+
+ imaginary wave numbers indicate a negative curvature of the energy surface.
+ zero frequency modes have no physical meaning except being generators of
+ translations and rotations. each vibrational normal mode - given in terms of
+ cartesian displacement vectors of all atoms - has been normalized to unity.
+ to obtain mass-weigthed normal coordinates in a.u. divide the tabulated
+ modes by sqrt(reduced mass * 1822.88853).
+ band intensities or cross sections refer to independent non-degenerate normal
+ modes, that is, the intensities of degenerate modes have yet to be added.
+ dDIP/dQ is the normal mode derivative of the dipole moment.
+
+ WARNING: values of IR intensities are questionable for saddle point structures
+
+
+       mode               1        2        3        4        5        6
+
+     frequency        i113.75     0.00     0.00     0.00     0.00     0.00
+
+     symmetry            a"                                               
+
+        IR               YES       -        -        -        -        - 
+|dDIP/dQ|   (a.u.)     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
+intensity (km/mol)       0.00     0.00     0.00     0.00     0.00     0.00
+intensity (  %   )       0.00     0.00     0.00     0.00     0.00     0.00
+ 
+       RAMAN             YES       -        -        -        -        - 
+ 
+  1   o           x   0.00000  0.00267  0.35621  0.08763 -0.03439  0.11162
+                  y   0.00000 -0.00381  0.03777 -0.12501  0.20845  0.06509
+                  z   0.04920 -0.10381 -0.02338  0.17167 -0.08436  0.02308
+  2   c           x   0.00000  0.00701 -0.01248  0.23021  0.10132  0.14993
+                  y  -0.00000 -0.00648  0.26468 -0.21276  0.12492  0.04151
+                  z  -0.00463  0.05039  0.11331  0.19089  0.21333 -0.33119
+  3   c           x   0.00000  0.00691 -0.00414  0.22699  0.09825  0.14906
+                  y   0.00000 -0.00095 -0.20458 -0.03128  0.29765  0.09027
+                  z  -0.04844  0.38141 -0.02079  0.00400 -0.05039  0.04812
+  4   c           x   0.00000  0.00526  0.13614  0.17274  0.04661  0.13449
+                  y   0.00000 -0.00374  0.03173 -0.12267  0.21067  0.06571
+                  z   0.01476  0.09020  0.01828  0.12631  0.01499 -0.07520
+  5   h           x   0.00000  0.00934 -0.21048  0.30679  0.17420  0.17050
+                  y  -0.00000 -0.00612  0.23406 -0.20091  0.13619  0.04469
+                  z   0.49283  0.24310  0.14368  0.13995  0.28877 -0.39945
+  6   h           x   0.00000  0.00543  0.12205  0.17819  0.05180  0.13595
+                  y  -0.00000  0.00088 -0.35983  0.02876  0.35480  0.10639
+                  z  -0.17600  0.38454 -0.08947 -0.03374 -0.19524  0.23143
+  7   h           x   0.28911  0.12241 -0.00816  0.14633 -0.00610  0.27350
+                  y  -0.39613 -0.14646  0.34219 -0.22360  0.00962  0.10557
+                  z  -0.32814 -0.07120  0.13434  0.24447  0.25059 -0.39525
+  8   h           x  -0.28911 -0.10956  0.08269  0.27562  0.17212  0.01602
+                  y   0.39613  0.13092  0.40561 -0.28640  0.15982 -0.04523
+                  z  -0.32814 -0.07120  0.13434  0.24447  0.25059 -0.39525
+  9   h           x  -0.07583  0.12441 -0.16961  0.20870  0.05325  0.29038
+                  y  -0.08110 -0.13964 -0.24646  0.00407  0.22623  0.16678
+                  z   0.00756  0.49214  0.00000 -0.02349 -0.00000  0.00000
+ 10   h           x   0.07583 -0.10775 -0.07869  0.33810  0.23161  0.03269
+                  y   0.08110  0.13797 -0.18298 -0.05879  0.37655  0.01586
+                  z   0.00756  0.49214  0.00000 -0.02349  0.00000  0.00000
+
+reduced mass(g/mol)     1.073    2.890    4.538    4.529    4.193    3.408
+
+
+       mode               7        8        9       10       11       12
+
+     frequency           0.00   157.28   372.62   482.93   510.25   764.50
+
+     symmetry                     a"       a'       a"       a'       a'  
+
+        IR                -       YES      YES      YES      YES      YES
+|dDIP/dQ|   (a.u.)     0.0000   0.0006   0.0010   0.0002   0.0026   0.0011
+intensity (km/mol)       0.00     0.56     1.62     0.09    11.66     2.13
+intensity (  %   )       0.00     0.35     1.01     0.06     7.28     1.33
+ 
+       RAMAN              -       YES      YES      YES      YES      YES
+ 
+  1   o           x  -0.03882  0.00000 -0.00202 -0.00000 -0.30338  0.01637
+                  y   0.11693 -0.00000 -0.13173 -0.00000 -0.01027 -0.15249
+                  z   0.54065 -0.04194  0.00000 -0.10981  0.00000 -0.00000
+  2   c           x  -0.10279 -0.00000 -0.15353 -0.00000  0.12972  0.25588
+                  y   0.15630  0.00000  0.10217  0.00000  0.15827  0.09816
+                  z   0.00710  0.03831 -0.00000 -0.02475  0.00000  0.00000
+  3   c           x  -0.10135  0.00000  0.15130  0.00000  0.11330 -0.26482
+                  y   0.07488 -0.00000  0.09522 -0.00000 -0.15172  0.12899
+                  z   0.15000  0.00319 -0.00000 -0.00355  0.00000 -0.00000
+  4   c           x  -0.07700  0.00000  0.00089  0.00000  0.13112 -0.00110
+                  y   0.11588 -0.00000 -0.12991 -0.00000  0.00249 -0.13027
+                  z   0.26205  0.01891 -0.00000  0.27488 -0.00000  0.00000
+  5   h           x  -0.13715 -0.00000 -0.48067 -0.00000 -0.21290  0.02868
+                  y   0.15099 -0.00000  0.05041  0.00000  0.10527  0.06975
+                  z  -0.23645  0.17736  0.00000 -0.27404  0.00000 -0.00000
+  6   h           x  -0.07945  0.00000 -0.08593  0.00000  0.34096 -0.42225
+                  y   0.04794 -0.00000  0.38771 -0.00000 -0.42998  0.31167
+                  z   0.35448  0.48883 -0.00000 -0.31850  0.00000  0.00000
+  7   h           x  -0.04880  0.05396 -0.07215  0.29513  0.21211  0.32881
+                  y   0.38022 -0.10868  0.29857  0.24012  0.37329  0.29587
+                  z   0.03967 -0.03246  0.00552 -0.15284  0.01161  0.01636
+  8   h           x  -0.13952 -0.05396 -0.07215 -0.29513  0.21211  0.32881
+                  y  -0.02972  0.10868  0.29857 -0.24012  0.37329  0.29587
+                  z   0.03967 -0.03246 -0.00552 -0.15284 -0.01161 -0.01636
+  9   h           x  -0.07677  0.18565  0.37944 -0.39216 -0.09751 -0.20217
+                  y   0.27826  0.45313  0.12585  0.15376 -0.18332  0.14639
+                  z  -0.00000 -0.32776 -0.00784 -0.14852  0.01018 -0.00576
+ 10   h           x  -0.16757 -0.18565  0.37944  0.39216 -0.09751 -0.20217
+                  y  -0.13202 -0.45313  0.12585 -0.15376 -0.18332  0.14639
+                  z   0.00000 -0.32776  0.00784 -0.14852 -0.01018  0.00576
+
+reduced mass(g/mol)     7.394    1.055    2.180    2.027    3.434    3.328
+
+
+       mode              13       14       15       16       17       18
+
+     frequency         847.27   883.74  1033.97  1070.10  1191.20  1325.01
+
+     symmetry            a"       a'       a'       a"       a'       a'  
+
+        IR               YES      YES      YES      YES      YES      YES
+|dDIP/dQ|   (a.u.)     0.0004   0.0025   0.0009   0.0022   0.0073   0.0028
+intensity (km/mol)       0.29    10.77     1.31     8.93    93.89    14.38
+intensity (  %   )       0.18     6.73     0.82     5.58    58.65     8.98
+ 
+       RAMAN             YES      YES      YES      YES      YES      YES
+ 
+  1   o           x   0.00000 -0.02543  0.00231  0.00000 -0.05861 -0.00439
+                  y  -0.00000  0.00344  0.10928  0.00000  0.00441 -0.00481
+                  z   0.00887 -0.00000  0.00000 -0.03972  0.00000  0.00000
+  2   c           x   0.00000  0.04893  0.05685  0.00000 -0.09528  0.07082
+                  y   0.00000  0.13177 -0.13378 -0.00000  0.03471  0.03751
+                  z  -0.09871 -0.00000  0.00000 -0.12919 -0.00000 -0.00000
+  3   c           x  -0.00000  0.00883 -0.04740 -0.00000 -0.10140 -0.09921
+                  y   0.00000 -0.13705 -0.11294 -0.00000 -0.05875  0.06613
+                  z   0.09053  0.00000  0.00000 -0.13327 -0.00000 -0.00000
+  4   c           x   0.00000 -0.10674 -0.01233 -0.00000  0.35947  0.03222
+                  y  -0.00000 -0.00362  0.04506  0.00000  0.01218 -0.00465
+                  z  -0.00868  0.00000 -0.00000  0.23053  0.00000 -0.00000
+  5   h           x   0.00000  0.56453 -0.52142 -0.00000 -0.05156 -0.29571
+                  y   0.00000  0.21566 -0.21973 -0.00000  0.02043 -0.02474
+                  z   0.25154  0.00000 -0.00000  0.30264 -0.00000  0.00000
+  6   h           x  -0.00000 -0.31827 -0.35028 -0.00000 -0.48655  0.18936
+                  y   0.00000  0.27153  0.26893  0.00000  0.41366 -0.28673
+                  z  -0.22614  0.00000 -0.00000  0.29357  0.00000  0.00000
+  7   h           x  -0.40951 -0.03713  0.12207 -0.38597 -0.18980 -0.30023
+                  y  -0.21673 -0.17876  0.30561 -0.13219 -0.35118 -0.18173
+                  z   0.12035 -0.03584  0.08598  0.10483 -0.05827  0.17634
+  8   h           x   0.40951 -0.03713  0.12207  0.38597 -0.18980 -0.30023
+                  y   0.21673 -0.17876  0.30561  0.13219 -0.35118 -0.18173
+                  z   0.12035  0.03584 -0.08598  0.10483  0.05827 -0.17634
+  9   h           x  -0.38405  0.40768  0.31262  0.32467 -0.04587  0.36539
+                  y   0.21559 -0.03918  0.00395 -0.27049  0.16973 -0.21413
+                  z  -0.10303 -0.04678 -0.06195  0.10253 -0.14986  0.22901
+ 10   h           x   0.38405  0.40768  0.31262 -0.32467 -0.04587  0.36539
+                  y  -0.21559 -0.03918  0.00395  0.27049  0.16973 -0.21413
+                  z  -0.10303  0.04678  0.06195  0.10253  0.14986 -0.22901
+
+reduced mass(g/mol)     1.207    1.568    1.609    1.995    2.747    1.247
+
+
+       mode              19       20       21       22       23       24
+
+     frequency        1326.94  1395.67  1411.52  1415.09  1417.77  1771.88
+
+     symmetry            a'       a'       a"       a'       a"       a'  
+
+        IR               YES      YES      YES      YES      YES      YES
+|dDIP/dQ|   (a.u.)     0.0063   0.0033   0.0010   0.0016   0.0032   0.0095
+intensity (km/mol)      71.48    18.88     1.68     4.30    18.37   160.09
+intensity (  %   )      44.65    11.79     1.05     2.69    11.48   100.00
+ 
+       RAMAN             YES      YES      YES      YES      YES      YES
+ 
+  1   o           x  -0.00779 -0.00225  0.00000  0.00840 -0.00000  0.01356
+                  y   0.00576  0.02567  0.00000  0.00642 -0.00000 -0.48840
+                  z   0.00000  0.00000 -0.00184 -0.00000 -0.00538  0.00000
+  2   c           x  -0.11716  0.00032  0.00000  0.02680 -0.00000  0.00400
+                  y  -0.03627  0.01345  0.00000  0.06144 -0.00000 -0.04364
+                  z  -0.00000  0.00000  0.03665  0.00000  0.03728  0.00000
+  3   c           x  -0.09425  0.05318  0.00000  0.00370 -0.00000  0.00794
+                  y   0.04279  0.02485 -0.00000 -0.01404  0.00000 -0.04548
+                  z  -0.00000 -0.00000 -0.04916  0.00000  0.02593 -0.00000
+  4   c           x   0.06430 -0.00440 -0.00000 -0.05267  0.00000 -0.02486
+                  y   0.00246 -0.01066 -0.00000 -0.00220  0.00000  0.74626
+                  z  -0.00000 -0.00000 -0.00354  0.00000  0.03713 -0.00000
+  5   h           x   0.31480 -0.12087 -0.00000 -0.53658  0.00000 -0.22150
+                  y   0.03143 -0.01070 -0.00000 -0.04001  0.00000 -0.07131
+                  z   0.00000 -0.00000 -0.41631 -0.00000 -0.58904 -0.00000
+  6   h           x   0.12276 -0.25162  0.00000  0.07425 -0.00000 -0.15757
+                  y  -0.21960  0.38711 -0.00000 -0.09481  0.00000  0.20068
+                  z   0.00000  0.00000  0.61037 -0.00000 -0.39737  0.00000
+  7   h           x   0.40876  0.09384 -0.02964  0.27006 -0.09009  0.07178
+                  y   0.12013 -0.09757 -0.25889 -0.38888 -0.40060  0.02997
+                  z  -0.29765 -0.09518 -0.03198 -0.29869 -0.03534 -0.03159
+  8   h           x   0.40876  0.09384  0.02964  0.27006  0.09009  0.07178
+                  y   0.12013 -0.09757  0.25889 -0.38888  0.40060  0.02997
+                  z   0.29765  0.09518 -0.03198  0.29869 -0.03534  0.03159
+  9   h           x   0.31078 -0.18232 -0.36575  0.02654  0.26176  0.08715
+                  y  -0.12524 -0.45896 -0.14298  0.13597  0.08217 -0.13378
+                  z   0.14469  0.33551  0.04512 -0.10780 -0.02664  0.08768
+ 10   h           x   0.31078 -0.18232  0.36575  0.02654 -0.26176  0.08715
+                  y  -0.12524 -0.45896  0.14298  0.13597 -0.08217 -0.13378
+                  z  -0.14469 -0.33551  0.04512  0.10780 -0.02664 -0.08768
+
+reduced mass(g/mol)     1.338    1.059    1.050    1.092    1.046   10.766
+
+
+       mode              25       26       27       28       29       30
+
+     frequency        2935.92  2950.81  3011.16  3036.78  3053.95  3072.08
+
+     symmetry            a'       a'       a"       a"       a'       a'  
+
+        IR               YES      YES      YES      YES      YES      YES
+|dDIP/dQ|   (a.u.)     0.0010   0.0012   0.0017   0.0010   0.0026   0.0021
+intensity (km/mol)       1.72     2.54     5.02     1.91    12.26     7.71
+intensity (  %   )       1.07     1.59     3.14     1.20     7.66     4.81
+ 
+       RAMAN             YES      YES      YES      YES      YES      YES
+ 
+  1   o           x  -0.00020  0.00012 -0.00000 -0.00000  0.00033  0.00018
+                  y  -0.00069 -0.00042  0.00000 -0.00000 -0.00036  0.00109
+                  z   0.00000  0.00000  0.00024  0.00025  0.00000 -0.00000
+  2   c           x  -0.00495  0.04679 -0.00000  0.00000 -0.04367  0.00303
+                  y  -0.00297  0.01958 -0.00000 -0.00000  0.08379 -0.00518
+                  z   0.00000  0.00000 -0.00123 -0.09206 -0.00000  0.00000
+  3   c           x  -0.03180 -0.00371 -0.00000  0.00000 -0.00391 -0.05688
+                  y   0.04186  0.00491 -0.00000  0.00000 -0.00472 -0.07396
+                  z  -0.00000  0.00000  0.09178 -0.00116  0.00000 -0.00000
+  4   c           x   0.00191 -0.00149  0.00000  0.00000 -0.00183 -0.00014
+                  y   0.00044 -0.00064 -0.00000  0.00000  0.00073 -0.00276
+                  z  -0.00000  0.00000  0.00054 -0.00087 -0.00000  0.00000
+  5   h           x  -0.01165  0.09064 -0.00000 -0.00000  0.13433 -0.00695
+                  y   0.06920 -0.52493  0.00000  0.00000 -0.82891  0.05536
+                  z  -0.00000  0.00000  0.00043 -0.01210 -0.00000  0.00000
+  6   h           x   0.30746  0.03743  0.00000 -0.00000  0.04990  0.70907
+                  y   0.25797  0.02953  0.00000 -0.00000  0.04004  0.57724
+                  z   0.00000 -0.00000  0.01295 -0.00007  0.00000 -0.00000
+  7   h           x   0.03293 -0.31537  0.00389  0.38866  0.19923 -0.01273
+                  y  -0.01690  0.15136 -0.00117 -0.17999 -0.08421  0.00553
+                  z   0.05137 -0.47757  0.00643  0.55873  0.30662 -0.01830
+  8   h           x   0.03293 -0.31537 -0.00389 -0.38866  0.19923 -0.01273
+                  y  -0.01690  0.15136  0.00117  0.17999 -0.08421  0.00553
+                  z  -0.05137  0.47757  0.00643  0.55873 -0.30662  0.01830
+  9   h           x   0.02841  0.00263  0.03485 -0.00119  0.00035 -0.01808
+                  y  -0.37552 -0.04245 -0.42824  0.00461  0.00605  0.15752
+                  z  -0.51939 -0.05854 -0.55771  0.00598  0.00808  0.22453
+ 10   h           x   0.02841  0.00263 -0.03485  0.00119  0.00035 -0.01808
+                  y  -0.37552 -0.04245  0.42824 -0.00461  0.00605  0.15752
+                  z   0.51939  0.05854 -0.55771  0.00598 -0.00808 -0.22453
+
+reduced mass(g/mol)     1.039    1.037    1.101    1.101    1.107    1.104
+ 
+
+         **************************************************************
+         *                                                            *
+         *  zero point VIBRATIONAL energy  :      0.0807347  Hartree  *
+         *    SCF-energy                   :   -193.0049629           *
+         *    SCF + E(vib0)                :   -192.9242282           *
+         *                                                            *
+         **************************************************************
+
+
+
+
+ time elapsed for vibrational analysis     0.02 sec
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   9.86 seconds
+         total wall-time :  12.30 seconds
+    ------------------------------------------------------------------------
+
+   ****  force : all done  ****
+
+
+    2023-01-25 00:18:18.200 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/aoforce/aceton_full/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/aoforce/aceton_full/ref_output.json
new file mode 100644
index 0000000..39566dd
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/aoforce/aceton_full/ref_output.json
@@ -0,0 +1,1971 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "AoforceOutput",
+  "@version": "1.3.0",
+  "numerical_integration": {
+    "@module": "turbomoleio.output.data",
+    "@class": "AoforceNumericalIntegrationData",
+    "@version": "1.3.0",
+    "core_memory_dft": 497,
+    "memory_per_atom": 61,
+    "atoms_per_loop": 10,
+    "construction_timings": [
+      [
+        " first deriv. of  -> Dip. deriv.",
+        0.0,
+        0.0
+      ],
+      [
+        " first deriv. of  \n                                   -> RHS\n              second deriv. of       -> Hessian\n                                   -> Hessian\n                               nucl. rep.   -> Hessian",
+        0.04,
+        0.06
+      ],
+      [
+        " second deriv. of 2e energy    -> Hessian\n   treating Coulomb (and exchange) contribution",
+        1.78,
+        1.78
+      ],
+      [
+        " second deriv. of 2e energy    -> Hessian\n   treating exchange-correlation contribution",
+        2.06,
+        2.06
+      ],
+      [
+        "",
+        0.0,
+        0.02
+      ],
+      [
+        " *S(i,j)xi          -> Dip. deriv.",
+        0.0,
+        0.01
+      ],
+      [
+        " epsilon(i)*S(i,j)xi*S(i,j)chi -> Hessian",
+        0.0,
+        0.01
+      ],
+      [
+        " G(a,i)[S(k,l)xi]              -> RHS\n              G(i,j)[S(k,l)xi]*S(i,j)chi    -> Hessian",
+        0.99,
+        1.11
+      ],
+      [
+        " G(mu,nu)[D(kap,lam)]xi",
+        1.58,
+        1.62
+      ],
+      [
+        " F(a,i)xi                      -> RHS\n              F(i,j)xi*S(i,j)chi            -> Hessian",
+        0.0,
+        0.03
+      ],
+      [
+        " epsilon(i)*S(a,i)xi           -> RHS",
+        0.0,
+        0.03
+      ],
+      [
+        " *U(a,i)xi          -> Dip. deriv.",
+        0.0,
+        0.03
+      ],
+      [
+        " RHS(a,i)xi*U(a,i)chi          -> Hessian",
+        0.0,
+        0.02
+      ]
+    ]
+  },
+  "rotational": {
+    "@module": "turbomoleio.output.data",
+    "@class": "AoforceRotationalData",
+    "@version": "1.3.0",
+    "b": [
+      0.3345568942,
+      0.276870323,
+      0.1607738674
+    ],
+    "intensities": [
+      0.0004207932,
+      1.0465669942,
+      0.0
+    ],
+    "m": [
+      [
+        0.9999983143,
+        0.0018361363,
+        0.0
+      ],
+      [
+        -0.0018361363,
+        0.9999983143,
+        0.0
+      ],
+      [
+        0.0,
+        0.0,
+        1.0
+      ]
+    ],
+    "dipole_moment": [
+      0.0205132454,
+      1.0230185698,
+      0.0
+    ]
+  },
+  "vibrational": {
+    "@module": "turbomoleio.output.data",
+    "@class": "AoforceVibrationalData",
+    "@version": "1.3.0",
+    "frequencies": [
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+      0.0,
+      0.0,
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+      2935.92,
+      2950.81,
+      3011.16,
+      3036.78,
+      3053.95,
+      3072.08
+    ],
+    "symmetries": [
+      "a\"",
+      null,
+      null,
+      null,
+      null,
+      null,
+      "a\"",
+      "a'",
+      "a\"",
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+      "a'",
+      null,
+      "a\"",
+      "a'",
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+      "a\"",
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+      "a'",
+      "a'",
+      "a\"",
+      "a\"",
+      "a'",
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+    ],
+    "ir": [
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+    "eigenvectors": [
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+      "string": "2023-01-25 00:18:05.960000"
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+    "end_time": {
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+      "string": "2023-01-25 00:18:18.200000"
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+    "executable": "force"
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/aoforce/aceton_full/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/aoforce/aceton_full/ref_parser.json
new file mode 100644
index 0000000..196dc21
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/aoforce/aceton_full/ref_parser.json
@@ -0,0 +1,2181 @@
+{
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+            -0.00123
+          ],
+          [
+            -0.0,
+            -0.0,
+            0.09178
+          ],
+          [
+            0.0,
+            -0.0,
+            0.00054
+          ],
+          [
+            -0.0,
+            0.0,
+            0.00043
+          ],
+          [
+            0.0,
+            0.0,
+            0.01295
+          ],
+          [
+            0.00389,
+            -0.00117,
+            0.00643
+          ],
+          [
+            -0.00389,
+            0.00117,
+            0.00643
+          ],
+          [
+            0.03485,
+            -0.42824,
+            -0.55771
+          ],
+          [
+            -0.03485,
+            0.42824,
+            -0.55771
+          ]
+        ],
+        [
+          [
+            -0.0,
+            -0.0,
+            0.00025
+          ],
+          [
+            0.0,
+            -0.0,
+            -0.09206
+          ],
+          [
+            0.0,
+            0.0,
+            -0.00116
+          ],
+          [
+            0.0,
+            0.0,
+            -0.00087
+          ],
+          [
+            -0.0,
+            0.0,
+            -0.0121
+          ],
+          [
+            -0.0,
+            -0.0,
+            -7e-05
+          ],
+          [
+            0.38866,
+            -0.17999,
+            0.55873
+          ],
+          [
+            -0.38866,
+            0.17999,
+            0.55873
+          ],
+          [
+            -0.00119,
+            0.00461,
+            0.00598
+          ],
+          [
+            0.00119,
+            -0.00461,
+            0.00598
+          ]
+        ],
+        [
+          [
+            0.00033,
+            -0.00036,
+            0.0
+          ],
+          [
+            -0.04367,
+            0.08379,
+            -0.0
+          ],
+          [
+            -0.00391,
+            -0.00472,
+            0.0
+          ],
+          [
+            -0.00183,
+            0.00073,
+            -0.0
+          ],
+          [
+            0.13433,
+            -0.82891,
+            -0.0
+          ],
+          [
+            0.0499,
+            0.04004,
+            0.0
+          ],
+          [
+            0.19923,
+            -0.08421,
+            0.30662
+          ],
+          [
+            0.19923,
+            -0.08421,
+            -0.30662
+          ],
+          [
+            0.00035,
+            0.00605,
+            0.00808
+          ],
+          [
+            0.00035,
+            0.00605,
+            -0.00808
+          ]
+        ],
+        [
+          [
+            0.00018,
+            0.00109,
+            -0.0
+          ],
+          [
+            0.00303,
+            -0.00518,
+            0.0
+          ],
+          [
+            -0.05688,
+            -0.07396,
+            -0.0
+          ],
+          [
+            -0.00014,
+            -0.00276,
+            0.0
+          ],
+          [
+            -0.00695,
+            0.05536,
+            0.0
+          ],
+          [
+            0.70907,
+            0.57724,
+            -0.0
+          ],
+          [
+            -0.01273,
+            0.00553,
+            -0.0183
+          ],
+          [
+            -0.01273,
+            0.00553,
+            0.0183
+          ],
+          [
+            -0.01808,
+            0.15752,
+            0.22453
+          ],
+          [
+            -0.01808,
+            0.15752,
+            -0.22453
+          ]
+        ]
+      ],
+      "reduced_masses": [
+        1.073,
+        2.89,
+        4.538,
+        4.529,
+        4.193,
+        3.408,
+        7.394,
+        1.055,
+        2.18,
+        2.027,
+        3.434,
+        3.328,
+        1.207,
+        1.568,
+        1.609,
+        1.995,
+        2.747,
+        1.247,
+        1.338,
+        1.059,
+        1.05,
+        1.092,
+        1.046,
+        10.766,
+        1.039,
+        1.037,
+        1.101,
+        1.101,
+        1.107,
+        1.104
+      ],
+      "energies": {
+        "zpve": 0.0807347,
+        "scf": -193.0049629,
+        "total": -192.9242282
+      }
+    }
+  },
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/dscf/aceton_dftd3_tzvp/dscf.log b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/aceton_dftd3_tzvp/dscf.log
new file mode 100644
index 0000000..d822513
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/aceton_dftd3_tzvp/dscf.log
@@ -0,0 +1,422 @@
+
+ dscf (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:18:24.476 
+
+
+
+                             d s c f - program
+
+                   idea & directorship : reinhart ahlrichs
+                   program development : marco haeser
+                                         michael baer
+                           dft version : oliver treutler
+
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                  germany
+
+
+
+   *-----------------------------------------------------------------------*
+   |                     program will use  1 thread(s)                     |
+   *-----------------------------------------------------------------------*
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.04340035   -2.43303953    0.00000000    o      8.000     0
+          2.40289845    1.33092842    0.00000000    c      6.000     0
+         -2.44869437    1.25914649    0.00000000    c      6.000     0
+         -0.00810063   -0.18289217    0.00000000    c      6.000     0
+          2.09020694    3.35088178    0.00000000    h      1.000     0
+         -4.02779836   -0.02916167    0.00000000    h      1.000     0
+          3.51545227    0.83515949    1.64389798    h      1.000     0
+          3.51545227    0.83515949   -1.64389798    h      1.000     0
+         -2.56998075    2.47145950    1.64993688    h      1.000     0
+         -2.56998075    2.47145950   -1.64993688    h      1.000     0
+ 
+       center of nuclear mass  :   -0.00000000   -0.00000000    0.00000000
+       center of nuclear charge:   -0.00071328    0.15355432    0.00000000
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     34     19   def-TZVP   [5s3p1d|11s6p1d]
+    c        3     34     19   def-TZVP   [5s3p1d|11s6p1d]
+    h        6      8      6   def-TZVP   [3s1p|5s1p]
+   ---------------------------------------------------------------------------
+   total:   10    184    112
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   42
+   total number of contracted shells         :   60
+   total number of cartesian basis functions :  116
+   total number of SCF-basis functions       :  112
+
+
+ integral neglect threshold       :  0.29E-10
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+
+ symmetry group of the molecule :   c1 
+
+ the group has the following generators :
+   c1(z)
+
+    1 symmetry operations found
+
+ there are 1 real representations :   a   
+
+ maximum number of shells which are related by symmetry :  1
+
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                    10
+ partition function    : becke
+ partition sharpness   :                     3
+  
+
+          ------------------------
+          nuclear repulsion energy  :   120.594341137    
+          ------------------------
+
+  _________________________________
+ |                                 |
+ |         DFTD3 V3.1 Rev 0        |
+ | S.Grimme, University Bonn       |
+ |            June  2014           |
+ |   see standalone version        |
+ |       dftd3 -h for options      |
+ |_________________________________|
+ 
+ Please cite DFT-D3 work done with this code as:
+ S. Grimme, J. Antony, S. Ehrlich and H. Krieg,
+ J. Chem. Phys, 132 (2010), 154104.
+ If used with BJ-damping cite also
+ S. Grimme, S. Ehrlich and L. Goerigk,
+ J. Comput. Chem. 32 (2011), 1456-1465
+ For DFT-D2 the reference is
+ S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799
+ 
+C6 coefficients used:
+                     2  C6 for element                      1
+Z=  1 CN= 0.912     C6(AA)=    3.03
+Z=  1 CN= 0.000     C6(AA)=    7.59
+                     5  C6 for element                      6
+Z=  6 CN= 0.000     C6(AA)=   49.11
+Z=  6 CN= 0.987     C6(AA)=   43.25
+Z=  6 CN= 1.998     C6(AA)=   29.36
+Z=  6 CN= 2.999     C6(AA)=   25.78
+Z=  6 CN= 3.984     C6(AA)=   18.21
+                     3  C6 for element                      8
+Z=  8 CN= 0.000     C6(AA)=   15.51
+Z=  8 CN= 0.993     C6(AA)=   12.82
+Z=  8 CN= 1.989     C6(AA)=   10.37
+
+#           XYZ [au]              R0(AA) [Ang.]  CN          C6(AA)     C8(AA)   C10(AA) [au]
+  1   0.04340  -2.43304   0.00000   o   1.241  1.060        12.8       257.6      6366.9
+  2   2.40290   1.33093   0.00000   c   1.455  4.035        18.3       529.2     18748.5
+  3  -2.44869   1.25915   0.00000   c   1.455  4.035        18.3       529.2     18749.0
+  4  -0.00810  -0.18289   0.00000   c   1.455  3.019        25.6       741.5     26269.1
+  5   2.09021   3.35088   0.00000   h   1.091  0.999         3.1        37.4       553.3
+  6  -4.02780  -0.02916   0.00000   h   1.091  1.000         3.1        37.4       553.2
+  7   3.51545   0.83516   1.64390   h   1.091  1.000         3.1        37.4       553.2
+  8   3.51545   0.83516  -1.64390   h   1.091  1.000         3.1        37.4       553.2
+  9  -2.56998   2.47146   1.64994   h   1.091  0.999         3.1        37.4       553.3
+ 10  -2.56998   2.47146  -1.64994   h   1.091  0.999         3.1        37.4       553.3
+
+molecular C6(AA) [au] =       764.02
+
+           DFT-D V3
+ DF b-p                                               
+ parameters
+ s6       :    1.0000
+ s8       :    1.6830
+ rs6      :    1.1390
+ rs18     :    1.0000
+ alpha6   :   14.0000
+ alpha8   :   16.0000
+ k1-k3    :   16.0000    1.3333   -4.0000
+ 
+ Edisp /kcal,au:    -3.1494 -0.00501893
+
+ E6    /kcal :    -0.9162
+ E8    /kcal :    -2.2332
+ % E8        : 70.91
+ nuclear repulsion energy                  =     120.594341137
+  DFT-D3 Energy contribution               =      -0.005018931
+ nuclear repulsion + dispersion correction =     120.589322206
+
+
+         -----------------
+         -S,T+V- integrals
+         -----------------
+
+ 1e-integrals will be neglected if expon. factor < 0.288100E-11
+ 
+   Difference densities algorithm switched on.
+   The maximal number of linear combinations of
+   difference densities is                    20 .
+
+ DIIS switched on: error vector is FDS-SDF
+ Max. Iterations for DIIS is     :   4
+ DIIS matrix (see manual) 
+    Scaling factor of diagonals  :  1.200
+    threshold for scaling factor :  0.000
+
+ scf convergence criterion : increment of total energy < .1000000D-06
+                  and increment of one-electron energy < .1000000D-03
+
+ MOs are in ASCII format !
+
+
+    mo occupation :
+   irrep   mo's   occupied
+    a      112       16
+ 
+ number of basis functions   :   112
+ number of occupied orbitals :    16
+ 
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : expanded
+ virtual MOs provided and orthogonalized by Cholesky decomposition
+
+ automatic virtual orbital shift switched on 
+      shift if e(lumo)-e(homo) < 0.10000000    
+
+
+ DSCF restart information will be dumped onto file mos
+
+          Overall gridpoints after grid construction =         12185
+ 
+                                              current damping :  0.300
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   1  -192.29372813940    -494.75874322     181.87569287    0.000D+00 0.287D-10
+                            Exc =   -26.721881363698     N = 32.002584624    
+          max. resid. norm for Fia-block=  3.728D-01 for orbital      8a         
+          max. resid. fock norm         =  1.227D+01 for orbital     75a         
+          Delta Eig. =   870.9038860943 eV 
+ 
+                                              current damping :  0.250
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   2  -193.04589993537    -499.77769458     186.14247243    0.137D+01 0.202D-10
+                            Exc =   -27.000695043509     N = 32.001771983    
+          Norm of current diis error:  1.7490    
+          max. resid. norm for Fia-block=  1.505D-01 for orbital     16a         
+          max. resid. fock norm         =  3.161D-01 for orbital     99a         
+          Delta Eig. =   193.1107856451 eV 
+ 
+                                              current damping :  0.150
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   3  -193.19817618491    -500.51578903     186.72829064    0.669D+00 0.169D-10
+                            Exc =   -27.297609549415     N = 32.001661927    
+          Norm of current diis error: 0.72489    
+          max. resid. norm for Fia-block=  5.937D-02 for orbital     15a         
+          max. resid. fock norm         =  6.099D-02 for orbital     16a         
+          Delta Eig. =    49.9499767069 eV 
+ 
+                                              current damping :  0.200
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   4  -193.22274837497    -498.75040051     184.93832993    0.847D+00 0.135D-10
+                            Exc =   -27.050501405271     N = 32.001617337    
+          Norm of current diis error: 0.42508    
+          max. resid. norm for Fia-block=  2.353D-02 for orbital     15a         
+          max. resid. fock norm         =  2.979D-02 for orbital     91a         
+          Delta Eig. =     3.4742688100 eV 
+ 
+                                              current damping :  0.250
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   5  -193.23564133922    -499.97756705     186.15260351    0.950D-01 0.137D-10
+                            Exc =   -27.180097912811     N = 32.001620773    
+          Norm of current diis error: 0.66339E-01
+          max. resid. norm for Fia-block=  3.893D-03 for orbital      8a         
+          max. resid. fock norm         =  6.203D-03 for orbital      8a         
+ mo-orthogonalization: Cholesky decomposition
+          Delta Eig. =     1.2057965971 eV 
+ 
+                                              current damping :  0.300
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   6  -193.23594867389    -499.71496743     185.88969655    0.193D-01 0.131D-10
+                            Exc =   -27.160531263094     N = 32.001617033    
+          Norm of current diis error: 0.16367E-01
+          max. resid. norm for Fia-block=  1.080D-03 for orbital     16a         
+          max. resid. fock norm         =  2.496D-03 for orbital    111a         
+          Delta Eig. =     0.0877877295 eV 
+ 
+                                              current damping :  0.350
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   7  -193.23596716585    -499.75469533     185.92940596    0.345D-02 0.128D-10
+                            Exc =   -27.163504787884     N = 32.001617866    
+          Norm of current diis error: 0.57536E-02
+          max. resid. norm for Fia-block=  2.956D-04 for orbital      6a         
+          max. resid. fock norm         =  8.715D-04 for orbital    111a         
+          Delta Eig. =     0.0424942420 eV 
+ 
+                                              current damping :  0.200
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   8  -193.23596906936    -499.76218306     185.93689179    0.104D-02 0.126D-10
+                            Exc =   -27.164271605118     N = 32.001617145    
+          Norm of current diis error: 0.12506E-02
+          max. resid. norm for Fia-block=  1.609D-04 for orbital     15a         
+          max. resid. fock norm         =  2.123D-04 for orbital     13a         
+          Delta Eig. =     0.0096885711 eV 
+ 
+                                              current damping :  0.250
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   9  -193.23596880104    -499.76329674     185.93800574    0.426D-03 0.124D-10
+                            Exc =   -27.164573197448     N = 32.001617388    
+          Norm of current diis error: 0.23770E-02
+          max. resid. norm for Fia-block=  7.884D-05 for orbital     15a         
+          max. resid. fock norm         =  9.029D-05 for orbital     17a         
+          Delta Eig. =     0.0071682814 eV 
+ 
+                                              current damping :  0.300
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+  10  -193.23596915118    -499.76233479     185.93704343    0.906D-04 0.121D-10
+                            Exc =   -27.164347902922     N = 32.001617315    
+          Norm of current diis error: 0.69849E-03
+          max. resid. norm for Fia-block=  3.126D-05 for orbital     15a         
+          max. resid. fock norm         =  3.955D-05 for orbital     13a         
+ mo-orthogonalization: Cholesky decomposition
+          Delta Eig. =     0.0018524315 eV 
+
+ ENERGY CONVERGED !
+
+ Evaluating v_xc on big grid 
+          Overall gridpoints after grid construction =         46350
+ 
+                                              current damping :  0.350
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+  11  -193.23564839525    -499.76214817     185.93717756    0.244D-04 0.118D-10
+                            Exc =   -27.163971923866     N = 32.000005445    
+          max. resid. norm for Fia-block=  9.105D-06 for orbital     15a         
+          max. resid. fock norm         =  1.285D-05 for orbital     13a         
+
+ convergence criteria satisfied after    11 iterations
+
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+                  ------------------------------------------ 
+                 |  total energy      =   -193.23564839525  |
+                  ------------------------------------------ 
+                 :  kinetic energy    =    192.64177839562  :
+                 :  potential energy  =   -385.87742679087  :
+                 :  virial theorem    =      1.99692670579  :
+                 :  wavefunction norm =      1.00000000000  :
+                  .......................................... 
+
+
+  : there is no data group $energy 
+
+
+  : $end is missing 
+
+
+ orbitals $scfmo  will be written to file mos
+
+    irrep                 12a         13a         14a         15a         16a   
+ eigenvalues H         -0.37054    -0.35780    -0.34160    -0.31956    -0.20993
+            eV         -10.0830     -9.7363     -9.2955     -8.6958     -5.7126
+ occupation              2.0000      2.0000      2.0000      2.0000      2.0000
+
+    irrep                 17a         18a         19a         20a         21a   
+ eigenvalues H         -0.05640     0.01758     0.06564     0.08278     0.08361
+            eV          -1.5347      0.4783      1.7861      2.2526      2.2752
+ 
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc           elec       ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+          32.000000     -32.000000       0.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x      -0.022825       0.024067       0.001242
+   y       4.913738      -3.815618       1.098120
+   z       0.000000      -0.000000      -0.000000
+ 
+   | dipole moment | =     1.0981 a.u. =     2.7911 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx     129.154149    -146.718374     -17.564225
+  yy      92.539536    -113.844634     -21.305098
+  zz      10.849385     -28.814861     -17.965477
+  xy       0.143270      -0.170054      -0.026784
+  xz       0.000000       0.000000       0.000000
+  yz       0.000000      -0.000000      -0.000000
+ 
+     1/3  trace=     -18.944933
+     anisotropy=       3.557563
+ 
+ ==============================================================================
+ 
+HOMO-LUMO Separation
+ HOMO         :   -0.20993098 H =     -5.71252 eV
+ LUMO         :   -0.05639881 H =     -1.53469 eV
+ HOMO-LUMO gap:    0.15353216 H =     +4.17783 eV
+ 
+ ==============================================================================
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   9.25 seconds
+         total wall-time :  11.46 seconds
+    ------------------------------------------------------------------------
+
+   ****  dscf : all done  ****
+
+
+    2023-01-25 00:18:35.889 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/dscf/aceton_dftd3_tzvp/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/aceton_dftd3_tzvp/ref_output.json
new file mode 100644
index 0000000..d0829fe
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/aceton_dftd3_tzvp/ref_output.json
@@ -0,0 +1,364 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "ScfOutput",
+  "@version": "1.3.0",
+  "dft": {
+    "@module": "turbomoleio.output.data",
+    "@class": "DFTData",
+    "@version": "1.3.0",
+    "functional": {
+      "@module": "turbomoleio.output.data",
+      "@class": "FunctionalData",
+      "@version": "1.3.0",
+      "msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+      "name": "b-p",
+      "func_type": "GGA",
+      "xcfun": null
+    },
+    "ri": null,
+    "spherical_gridsize": 3,
+    "gridpoints": 302,
+    "dispersion_correction": {
+      "@module": "turbomoleio.output.data",
+      "@class": "DispersionCorrectionData",
+      "@version": "1.3.0",
+      "correction": "D3",
+      "en_corr": -0.005018931
+    }
+  },
+  "scf": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfData",
+    "@version": "1.3.0",
+    "iterations": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfIterationData",
+      "@version": "1.3.0",
+      "energies": [
+        -192.2937281394,
+        -193.04589993537,
+        -193.19817618491,
+        -193.22274837497,
+        -193.23564133922,
+        -193.23594867389,
+        -193.23596716585,
+        -193.23596906936,
+        -193.23596880104,
+        -193.23596915118,
+        -193.23564839525
+      ],
+      "first_index": 1,
+      "n_steps": 11,
+      "dampings": [
+        0.3,
+        0.25,
+        0.15,
+        0.2,
+        0.25,
+        0.3,
+        0.35,
+        0.2,
+        0.25,
+        0.3,
+        0.35
+      ],
+      "converged": true
+    },
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": true,
+    "virtual_orbital_shift_limit": 0.1,
+    "orbital_characterization": "expanded",
+    "restart_file": "mos",
+    "n_occupied_orbitals": 16
+  },
+  "energies": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfEnergiesData",
+    "@version": "1.3.0",
+    "total_energy": -193.23564839525,
+    "kinetic_energy": 192.64177839562,
+    "potential_energy": -385.87742679087,
+    "virial_theorem": 1.99692670579,
+    "wavefunction_norm": 1.0,
+    "coulomb_energy": null,
+    "xc_energy": null,
+    "ts_energy": null,
+    "free_energy": null,
+    "sigma0_energy": null
+  },
+  "electrostatic": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ElectrostaticMomentsData",
+    "@version": "1.3.0",
+    "charge": 0.0,
+    "unrestricted_electrons": null,
+    "dipole_vector": [
+      0.001242,
+      1.09812,
+      -0.0
+    ],
+    "dipole_norm": 1.0981,
+    "quadrupole_tensor": [
+      [
+        -17.564225,
+        -0.026784,
+        0.0
+      ],
+      [
+        -0.026784,
+        -21.305098,
+        -0.0
+      ],
+      [
+        0.0,
+        -0.0,
+        -17.965477
+      ]
+    ],
+    "quadrupole_trace": -56.834799,
+    "quadrupole_anisotropy": 3.557563
+  },
+  "geometry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "GeometryData",
+    "@version": "1.3.0",
+    "center_of_mass": [
+      -0.0,
+      -0.0,
+      0.0
+    ],
+    "center_of_charge": [
+      -0.00071328,
+      0.15355432,
+      0.0
+    ],
+    "molecule": {
+      "@module": "pymatgen.core.structure",
+      "@class": "Molecule",
+      "charge": 0.0,
+      "spin_multiplicity": 1,
+      "sites": [
+        {
+          "name": "O",
+          "species": [
+            {
+              "element": "O",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.022966476165214012,
+            -1.2875090725021459,
+            0.0
+          ],
+          "properties": {}
+        },
+        {
+          "name": "C",
+          "species": [
+            {
+              "element": "C",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            1.2715590998541417,
+            0.7042969892071365,
+            0.0
+          ],
+          "properties": {}
+        },
+        {
+          "name": "C",
+          "species": [
+            {
+              "element": "C",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -1.2957932570704787,
+            0.6663116276965021,
+            0.0
+          ],
+          "properties": {}
+        },
+        {
+          "name": "C",
+          "species": [
+            {
+              "element": "C",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -0.004286668789957168,
+            -0.09678236841659732,
+            0.0
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            1.106089878719294,
+            1.7732102744060798,
+            0.0
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -2.1314191022244775,
+            -0.015431691195873688,
+            0.0
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            1.86029722730122,
+            0.4419473695773719,
+            0.8699133480654756
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            1.86029722730122,
+            0.4419473695773719,
+            -0.8699133480654756
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -1.3599752453594,
+            1.3078400450697227,
+            0.8731089963243978
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -1.3599752453594,
+            1.3078400450697227,
+            -0.8731089963243978
+          ],
+          "properties": {}
+        }
+      ]
+    }
+  },
+  "basis": {
+    "@module": "turbomoleio.output.data",
+    "@class": "BasisData",
+    "@version": "1.3.0",
+    "basis_per_specie": {
+      "o": "def-TZVP",
+      "c": "def-TZVP",
+      "h": "def-TZVP"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 112,
+    "number_scf_aux_basis_func": null
+  },
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:24.476000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:35.889000"
+    },
+    "cpu_time": 9.25,
+    "wall_time": 11.46
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "dscf"
+  },
+  "cosmo": null,
+  "spin": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SpinData",
+    "@version": "1.3.0",
+    "unrestricted": false,
+    "s2": null
+  },
+  "integral": {
+    "@module": "turbomoleio.output.data",
+    "@class": "IntegralData",
+    "@version": "1.3.0",
+    "integral_neglect_threshold": 2.9e-11,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "smearing": null,
+  "symmetry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SymmetryData",
+    "@version": "1.3.0",
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "periodicity": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/dscf/aceton_dftd3_tzvp/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/aceton_dftd3_tzvp/ref_parser.json
new file mode 100644
index 0000000..d64d341
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/aceton_dftd3_tzvp/ref_parser.json
@@ -0,0 +1,265 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "dscf",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:24.476000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      -0.0,
+      -0.0,
+      0.0
+    ],
+    "center_of_charge": [
+      -0.00071328,
+      0.15355432,
+      0.0
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.04340035,
+        -2.43303953,
+        0.0
+      ],
+      [
+        2.40289845,
+        1.33092842,
+        0.0
+      ],
+      [
+        -2.44869437,
+        1.25914649,
+        0.0
+      ],
+      [
+        -0.00810063,
+        -0.18289217,
+        0.0
+      ],
+      [
+        2.09020694,
+        3.35088178,
+        0.0
+      ],
+      [
+        -4.02779836,
+        -0.02916167,
+        0.0
+      ],
+      [
+        3.51545227,
+        0.83515949,
+        1.64389798
+      ],
+      [
+        3.51545227,
+        0.83515949,
+        -1.64389798
+      ],
+      [
+        -2.56998075,
+        2.4714595,
+        1.64993688
+      ],
+      [
+        -2.56998075,
+        2.4714595,
+        -1.64993688
+      ]
+    ],
+    "species": [
+      "o",
+      "c",
+      "c",
+      "c",
+      "h",
+      "h",
+      "h",
+      "h",
+      "h",
+      "h"
+    ],
+    "charges": [
+      8.0,
+      6.0,
+      6.0,
+      6.0,
+      1.0,
+      1.0,
+      1.0,
+      1.0,
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0,
+      0,
+      0,
+      0,
+      0,
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": {
+    "basis_per_specie": {
+      "o": "def-TZVP",
+      "c": "def-TZVP",
+      "h": "def-TZVP"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 112,
+    "number_scf_aux_basis_func": null
+  },
+  "symmetry": {
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "cosmo_header": null,
+  "density_functional_data": {
+    "functional_msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+    "functional_name": "b-p",
+    "functional_type": "GGA",
+    "xcfun": null,
+    "spherical_gridsize": 3,
+    "gridpoints": 302
+  },
+  "rij_info": null,
+  "dftd": {
+    "correction": "D3",
+    "en_corr": -0.005018931
+  },
+  "pre_scf_run": {
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": true,
+    "virtual_orbital_shift_limit": 0.1,
+    "orbital_characterization": "expanded",
+    "restart_file": "mos",
+    "n_occupied_orbitals": 16
+  },
+  "scf_iterations": {
+    "energies": [
+      -192.2937281394,
+      -193.04589993537,
+      -193.19817618491,
+      -193.22274837497,
+      -193.23564133922,
+      -193.23594867389,
+      -193.23596716585,
+      -193.23596906936,
+      -193.23596880104,
+      -193.23596915118,
+      -193.23564839525
+    ],
+    "first_index": 1,
+    "n_steps": 11,
+    "dampings": [
+      0.3,
+      0.25,
+      0.15,
+      0.2,
+      0.25,
+      0.3,
+      0.35,
+      0.2,
+      0.25,
+      0.3,
+      0.35
+    ],
+    "converged": true
+  },
+  "scf_energies": {
+    "total_energy": -193.23564839525,
+    "kinetic_energy": 192.64177839562,
+    "potential_energy": -385.87742679087,
+    "virial_theorem": 1.99692670579,
+    "wavefunction_norm": 1.0
+  },
+  "cosmo_results": null,
+  "electrostatic_moments": {
+    "unrestricted_electrons": null,
+    "charge": 0.0,
+    "dipole": {
+      "norm": 1.0981,
+      "moment": [
+        0.001242,
+        1.09812,
+        -0.0
+      ]
+    },
+    "quadrupole": {
+      "trace": -56.834799,
+      "anisotropy": 3.557563,
+      "moment": [
+        [
+          -17.564225,
+          -0.026784,
+          0.0
+        ],
+        [
+          -0.026784,
+          -21.305098,
+          -0.0
+        ],
+        [
+          0.0,
+          -0.0,
+          -17.965477
+        ]
+      ]
+    }
+  },
+  "timings": {
+    "cpu_time": 9.25,
+    "wall_time": 11.46,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:35.889000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": {
+    "integral_neglect_threshold": 2.9e-11,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/dscf/h2o_std/dscf.log b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/h2o_std/dscf.log
new file mode 100644
index 0000000..171e5fe
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/h2o_std/dscf.log
@@ -0,0 +1,337 @@
+
+ dscf (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:18:40.142 
+
+
+
+                             d s c f - program
+
+                   idea & directorship : reinhart ahlrichs
+                   program development : marco haeser
+                                         michael baer
+                           dft version : oliver treutler
+
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                  germany
+
+
+
+   *-----------------------------------------------------------------------*
+   |                     program will use  1 thread(s)                     |
+   *-----------------------------------------------------------------------*
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.72557892    o      8.000     0
+          1.41713421    0.00000000    0.36278946    h      1.000     0
+         -1.41713421    0.00000000    0.36278946    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000   -0.60378908
+       center of nuclear charge:    0.00000000    0.00000000   -0.50790525
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+ integral neglect threshold       :  0.18E-09
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+
+ symmetry group of the molecule :   c2v
+
+ the group has the following generators :
+   c2(z)
+   mirror plane sigma(xz)
+
+    4 symmetry operations found
+
+ there are 4 real representations :   a1   a2   b1   b2  
+
+ maximum number of shells which are related by symmetry :  2
+
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     2
+ partition function    : becke
+ partition sharpness   :                     3
+  
+
+          ------------------------
+          nuclear repulsion energy  :   9.30715477358    
+          ------------------------
+
+
+         -----------------
+         -S,T+V- integrals
+         -----------------
+
+ 1e-integrals will be neglected if expon. factor < 0.175893E-10
+ 
+   Difference densities algorithm switched on.
+   The maximal number of linear combinations of
+   difference densities is                    20 .
+
+ DIIS switched on: error vector is FDS-SDF
+ Max. Iterations for DIIS is     :   4
+ DIIS matrix (see manual) 
+    Scaling factor of diagonals  :  1.200
+    threshold for scaling factor :  0.000
+
+ scf convergence criterion : increment of total energy < .1000000D-06
+                  and increment of one-electron energy < .1000000D-03
+
+ MOs are in ASCII format !
+
+
+    mo occupation :
+   irrep   mo's   occupied
+    a1       9        3
+    a2       1        0
+    b1       5        1
+    b2       3        1
+ 
+ number of basis functions   :    18
+ number of occupied orbitals :     5
+ 
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : expanded
+ virtual MOs provided and orthogonalized by Cholesky decomposition
+
+ automatic virtual orbital shift switched on 
+      shift if e(lumo)-e(homo) < 0.10000000    
+
+
+ DSCF restart information will be dumped onto file mos
+
+          Overall gridpoints after grid construction =          1098
+ 
+                                              current damping :  0.300
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   1  -76.143808666909    -124.43866883     38.987705388    0.000D+00 0.175D-09
+                            Exc =    -9.503661308938     N = 9.9990627195    
+          max. resid. norm for Fia-block=  2.533D-01 for orbital      3a1        
+          max. resid. fock norm         =  1.169D+00 for orbital      5a1        
+          Delta Eig. =    47.0795604802 eV 
+ 
+                                              current damping :  0.250
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   2  -76.317603169266    -122.45259042     36.827832480    0.608D+00 0.116D-09
+                            Exc =    -9.237016726629     N = 9.9994270821    
+          Norm of current diis error: 0.35138    
+          max. resid. norm for Fia-block=  8.467D-02 for orbital      1b1        
+          max. resid. fock norm         =  9.886D-02 for orbital      4a1        
+          Delta Eig. =    10.1431637969 eV 
+ 
+                                              current damping :  0.200
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   3  -76.337404295078    -123.68673977     38.042180702    0.298D+00 0.956D-10
+                            Exc =    -9.425448034189     N = 9.9992826591    
+          Norm of current diis error: 0.17642    
+          max. resid. norm for Fia-block=  2.820D-02 for orbital      3a1        
+          max. resid. fock norm         =  2.848D-02 for orbital      3a1        
+          Delta Eig. =     4.0440013207 eV 
+ 
+                                              current damping :  0.250
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   4  -76.342251381087    -123.12626297     37.476856814    0.705D-01 0.858D-10
+                            Exc =    -9.353129874312     N = 9.9993443737    
+          Norm of current diis error: 0.42189E-01
+          max. resid. norm for Fia-block=  5.383D-03 for orbital      2a1        
+          max. resid. fock norm         =  5.459D-03 for orbital      2a1        
+          Delta Eig. =     0.2972737513 eV 
+ 
+                                              current damping :  0.300
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   5  -76.342476694949    -123.20950220     37.559870734    0.875D-02 0.815D-10
+                            Exc =    -9.364184193806     N = 9.9993390173    
+          Norm of current diis error: 0.73937E-02
+          max. resid. norm for Fia-block=  9.405D-04 for orbital      1b1        
+          max. resid. fock norm         =  9.405D-04 for orbital      1b1        
+ mo-orthogonalization: Cholesky decomposition
+          Delta Eig. =     0.0566919803 eV 
+ 
+                                              current damping :  0.150
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   6  -76.342484142411    -123.22573147     37.576092557    0.368D-03 0.774D-10
+                            Exc =    -9.366413451126     N = 9.9993373864    
+          Norm of current diis error: 0.10579E-02
+          max. resid. norm for Fia-block=  1.598D-04 for orbital      2a1        
+          max. resid. fock norm         =  1.670D-04 for orbital      4a1        
+          Delta Eig. =     0.0152574062 eV 
+ 
+                                              current damping :  0.100
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   7  -76.342484303361    -123.22796150     37.578322418    0.119D-03 0.752D-10
+                            Exc =    -9.366746448968     N = 9.9993372713    
+          Norm of current diis error: 0.13713E-03
+          max. resid. norm for Fia-block=  2.132D-05 for orbital      1b1        
+          max. resid. fock norm         =  2.592D-05 for orbital      3a1        
+          Delta Eig. =     0.0020598535 eV 
+
+ ENERGY CONVERGED !
+
+ Evaluating v_xc on big grid 
+          Overall gridpoints after grid construction =          3891
+ 
+                                              current damping :  0.150
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   8  -76.342762152503    -123.22820928     37.578292351    0.892D-05 0.732D-10
+                            Exc =    -9.367056564507     N = 9.9999983776    
+          max. resid. norm for Fia-block=  3.156D-06 for orbital      2a1        
+          max. resid. fock norm         =  3.998D-06 for orbital      2a1        
+
+ convergence criteria satisfied after     8 iterations
+
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+                  ------------------------------------------ 
+                 |  total energy      =    -76.34276215250  |
+                  ------------------------------------------ 
+                 :  kinetic energy    =     75.98646113665  :
+                 :  potential energy  =   -152.32922328915  :
+                 :  virial theorem    =      1.99533287759  :
+                 :  wavefunction norm =      1.00000000000  :
+                  .......................................... 
+
+
+  : there is no data group $energy 
+
+
+  : $end is missing 
+
+
+ orbitals $scfmo  will be written to file mos
+
+    irrep                  1a1         2a1         3a1         4a1         5a1  
+ eigenvalues H        -18.75057    -0.90865    -0.30996     0.03391     0.63293
+            eV        -510.2329    -24.7259     -8.4345      0.9226     17.2231
+ occupation              2.0000      2.0000      2.0000
+
+    irrep                  6a1         7a1         8a1         9a1  
+ eigenvalues H          0.87619     1.10900     2.47780     2.86046
+            eV          23.8426     30.1776     67.4250     77.8377
+
+    irrep                  1a2  
+ eigenvalues H          2.49480
+            eV          67.8875
+
+    irrep                  1b1         2b1         3b1         4b1         5b1  
+ eigenvalues H         -0.47816     0.11369     0.54412     1.01988     3.00641
+            eV         -13.0114      3.0936     14.8065     27.7526     81.8091
+ occupation              2.0000
+
+    irrep                  1b2         2b2         3b2  
+ eigenvalues H         -0.23517     0.86116     2.52749
+            eV          -6.3995     23.4335     68.7769
+ occupation              2.0000
+ 
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc           elec       ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+          10.000000     -10.000000      -0.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x       0.000000       0.000000       0.000000
+   y       0.000000       0.000000       0.000000
+   z      -5.079052       5.912637       0.833584
+ 
+   | dipole moment | =     0.8336 a.u. =     2.1188 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx       4.016539      -7.255366      -3.238827
+  yy       0.000000      -5.264554      -5.264554
+  zz       4.474951      -9.815018      -5.340067
+  xy       0.000000       0.000000       0.000000
+  xz       0.000000      -0.000000      -0.000000
+  yz       0.000000       0.000000       0.000000
+ 
+     1/3  trace=      -4.614483
+     anisotropy=       2.064519
+ 
+ ==============================================================================
+ 
+HOMO-LUMO Separation
+ HOMO         :   -0.23517482 H =     -6.39944 eV
+ LUMO         :    0.03390547 H =     +0.92262 eV
+ HOMO-LUMO gap:    0.26908029 H =     +7.32205 eV
+ 
+ ==============================================================================
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.14 seconds
+         total wall-time :   1.19 seconds
+    ------------------------------------------------------------------------
+
+   ****  dscf : all done  ****
+
+
+    2023-01-25 00:18:41.277 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/dscf/h2o_std/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/h2o_std/ref_output.json
new file mode 100644
index 0000000..886c458
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/h2o_std/ref_output.json
@@ -0,0 +1,249 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "ScfOutput",
+  "@version": "1.3.0",
+  "dft": {
+    "@module": "turbomoleio.output.data",
+    "@class": "DFTData",
+    "@version": "1.3.0",
+    "functional": {
+      "@module": "turbomoleio.output.data",
+      "@class": "FunctionalData",
+      "@version": "1.3.0",
+      "msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+      "name": "b-p",
+      "func_type": "GGA",
+      "xcfun": null
+    },
+    "ri": null,
+    "spherical_gridsize": 3,
+    "gridpoints": 302,
+    "dispersion_correction": null
+  },
+  "scf": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfData",
+    "@version": "1.3.0",
+    "iterations": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfIterationData",
+      "@version": "1.3.0",
+      "energies": [
+        -76.143808666909,
+        -76.317603169266,
+        -76.337404295078,
+        -76.342251381087,
+        -76.342476694949,
+        -76.342484142411,
+        -76.342484303361,
+        -76.342762152503
+      ],
+      "first_index": 1,
+      "n_steps": 8,
+      "dampings": [
+        0.3,
+        0.25,
+        0.2,
+        0.25,
+        0.3,
+        0.15,
+        0.1,
+        0.15
+      ],
+      "converged": true
+    },
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": true,
+    "virtual_orbital_shift_limit": 0.1,
+    "orbital_characterization": "expanded",
+    "restart_file": "mos",
+    "n_occupied_orbitals": 5
+  },
+  "energies": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfEnergiesData",
+    "@version": "1.3.0",
+    "total_energy": -76.3427621525,
+    "kinetic_energy": 75.98646113665,
+    "potential_energy": -152.32922328915,
+    "virial_theorem": 1.99533287759,
+    "wavefunction_norm": 1.0,
+    "coulomb_energy": null,
+    "xc_energy": null,
+    "ts_energy": null,
+    "free_energy": null,
+    "sigma0_energy": null
+  },
+  "electrostatic": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ElectrostaticMomentsData",
+    "@version": "1.3.0",
+    "charge": -0.0,
+    "unrestricted_electrons": null,
+    "dipole_vector": [
+      0.0,
+      0.0,
+      0.833584
+    ],
+    "dipole_norm": 0.8336,
+    "quadrupole_tensor": [
+      [
+        -3.238827,
+        0.0,
+        -0.0
+      ],
+      [
+        0.0,
+        -5.264554,
+        0.0
+      ],
+      [
+        -0.0,
+        0.0,
+        -5.340067
+      ]
+    ],
+    "quadrupole_trace": -13.843449,
+    "quadrupole_anisotropy": 2.064519
+  },
+  "geometry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "GeometryData",
+    "@version": "1.3.0",
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.60378908
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.50790525
+    ],
+    "molecule": {
+      "@module": "pymatgen.core.structure",
+      "@class": "Molecule",
+      "charge": 0.0,
+      "spin_multiplicity": 1,
+      "sites": [
+        {
+          "name": "O",
+          "species": [
+            {
+              "element": "O",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.0,
+            0.0,
+            -0.38395982917561094
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.7499151287230262,
+            0.0,
+            0.19197991458780547
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -0.7499151287230262,
+            0.0,
+            0.19197991458780547
+          ],
+          "properties": {}
+        }
+      ]
+    }
+  },
+  "basis": {
+    "@module": "turbomoleio.output.data",
+    "@class": "BasisData",
+    "@version": "1.3.0",
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": null
+  },
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:40.142000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:41.277000"
+    },
+    "cpu_time": 0.14,
+    "wall_time": 1.19
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "dscf"
+  },
+  "cosmo": null,
+  "spin": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SpinData",
+    "@version": "1.3.0",
+    "unrestricted": false,
+    "s2": null
+  },
+  "integral": {
+    "@module": "turbomoleio.output.data",
+    "@class": "IntegralData",
+    "@version": "1.3.0",
+    "integral_neglect_threshold": 1.8e-10,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "smearing": null,
+  "symmetry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SymmetryData",
+    "@version": "1.3.0",
+    "symbol": "c2v",
+    "n_reps": 4,
+    "reps": [
+      "a1",
+      "a2",
+      "b1",
+      "b2"
+    ]
+  },
+  "periodicity": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/dscf/h2o_std/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/h2o_std/ref_parser.json
new file mode 100644
index 0000000..04d2cb7
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/h2o_std/ref_parser.json
@@ -0,0 +1,202 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "dscf",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:40.142000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.60378908
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.50790525
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.0,
+        0.0,
+        -0.72557892
+      ],
+      [
+        1.41713421,
+        0.0,
+        0.36278946
+      ],
+      [
+        -1.41713421,
+        0.0,
+        0.36278946
+      ]
+    ],
+    "species": [
+      "o",
+      "h",
+      "h"
+    ],
+    "charges": [
+      8.0,
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": {
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": null
+  },
+  "symmetry": {
+    "symbol": "c2v",
+    "n_reps": 4,
+    "reps": [
+      "a1",
+      "a2",
+      "b1",
+      "b2"
+    ]
+  },
+  "cosmo_header": null,
+  "density_functional_data": {
+    "functional_msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+    "functional_name": "b-p",
+    "functional_type": "GGA",
+    "xcfun": null,
+    "spherical_gridsize": 3,
+    "gridpoints": 302
+  },
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": {
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": true,
+    "virtual_orbital_shift_limit": 0.1,
+    "orbital_characterization": "expanded",
+    "restart_file": "mos",
+    "n_occupied_orbitals": 5
+  },
+  "scf_iterations": {
+    "energies": [
+      -76.143808666909,
+      -76.317603169266,
+      -76.337404295078,
+      -76.342251381087,
+      -76.342476694949,
+      -76.342484142411,
+      -76.342484303361,
+      -76.342762152503
+    ],
+    "first_index": 1,
+    "n_steps": 8,
+    "dampings": [
+      0.3,
+      0.25,
+      0.2,
+      0.25,
+      0.3,
+      0.15,
+      0.1,
+      0.15
+    ],
+    "converged": true
+  },
+  "scf_energies": {
+    "total_energy": -76.3427621525,
+    "kinetic_energy": 75.98646113665,
+    "potential_energy": -152.32922328915,
+    "virial_theorem": 1.99533287759,
+    "wavefunction_norm": 1.0
+  },
+  "cosmo_results": null,
+  "electrostatic_moments": {
+    "unrestricted_electrons": null,
+    "charge": -0.0,
+    "dipole": {
+      "norm": 0.8336,
+      "moment": [
+        0.0,
+        0.0,
+        0.833584
+      ]
+    },
+    "quadrupole": {
+      "trace": -13.843449,
+      "anisotropy": 2.064519,
+      "moment": [
+        [
+          -3.238827,
+          0.0,
+          -0.0
+        ],
+        [
+          0.0,
+          -5.264554,
+          0.0
+        ],
+        [
+          -0.0,
+          0.0,
+          -5.340067
+        ]
+      ]
+    }
+  },
+  "timings": {
+    "cpu_time": 0.14,
+    "wall_time": 1.19,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:41.277000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": {
+    "integral_neglect_threshold": 1.8e-10,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/dscf/h2o_uhf/dscf.log b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/h2o_uhf/dscf.log
new file mode 100644
index 0000000..e0d1d23
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/h2o_uhf/dscf.log
@@ -0,0 +1,393 @@
+
+ dscf (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:18:19.500 
+
+
+
+                             d s c f - program
+
+                   idea & directorship : reinhart ahlrichs
+                   program development : marco haeser
+                                         michael baer
+                           dft version : oliver treutler
+
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                  germany
+
+
+
+   *-----------------------------------------------------------------------*
+   |                     program will use  1 thread(s)                     |
+   *-----------------------------------------------------------------------*
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.72557892    o      8.000     0
+          1.41713421    0.00000000    0.36278946    h      1.000     0
+         -1.41713421    0.00000000    0.36278946    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000   -0.60378908
+       center of nuclear charge:    0.00000000    0.00000000   -0.50790525
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+ integral neglect threshold       :  0.18E-09
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+
+ symmetry group of the molecule :   c1 
+
+ the group has the following generators :
+   c1(z)
+
+    1 symmetry operations found
+
+ there are 1 real representations :   a   
+
+ maximum number of shells which are related by symmetry :  1
+
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     3
+ partition function    : becke
+ partition sharpness   :                     3
+  
+
+          ------------------------
+          nuclear repulsion energy  :   9.30715477358    
+          ------------------------
+
+
+         -----------------
+         -S,T+V- integrals
+         -----------------
+
+ 1e-integrals will be neglected if expon. factor < 0.175893E-10
+ 
+   Difference densities algorithm switched on.
+   The maximal number of linear combinations of
+   difference densities is                    20 .
+
+ DIIS switched on: error vector is FDS-SDF
+ Max. Iterations for DIIS is     :   4
+ DIIS matrix (see manual) 
+    Scaling factor of diagonals  :  1.200
+    threshold for scaling factor :  0.000
+
+ scf convergence criterion : increment of total energy < .1000000D-06
+                  and increment of one-electron energy < .1000000D-03
+
+ MOs are in ASCII format !
+
+
+    mo occupation :
+   irrep   mo's   occupied
+    a       18        5
+ 
+ number of basis functions   :    18
+ number of occupied orbitals :     5
+ 
+
+ reading orbital data $uhfmo_alpha  from file alpha
+ orbital characterization : expanded
+
+ reading orbital data $uhfmo_beta  from file beta
+ orbital characterization : expanded
+ virtual MOs provided and orthogonalized by Cholesky decomposition
+ virtual MOs provided and orthogonalized by Cholesky decomposition
+
+ UHF mode switched on !
+
+ closed shell shift switched on 
+ all occupied orbitals are shifted by    0.05000
+
+
+ DSCF restart information will be dumped onto file alpha
+
+          Overall gridpoints after grid construction =          3534
+ 
+                                              current damping :  1.000
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   1  -75.709149222343    -117.09679488     32.080490887    0.000D+00 0.175D-09
+                             Na = 4.9995313597          Nb = 3.9998793207    
+                            Exc =    -8.787711297908     N = 8.9994106804    
+          max. resid. norm for Fia-block=  2.634D-01 for orbital      1a    beta 
+          max. resid. fock norm         =  1.108D+00 for orbital      9a    beta 
+          Delta Eig. =    32.3297071545 eV 
+ 
+                                              current damping :  0.950
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   2  -75.816081492466    -117.73251083     32.609274567    0.251D+00 0.111D-09
+                             Na = 4.9995296196          Nb = 3.9998854701    
+                            Exc =    -8.886876110109     N = 8.9994150898    
+          Norm of current diis error: 0.39063    
+          max. resid. norm for Fia-block=  1.423D-01 for orbital      1a    beta 
+          max. resid. fock norm         =  1.513D-01 for orbital      6a    alpha
+          Delta Eig. =    15.7769639018 eV 
+ 
+                                              current damping :  0.800
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   3  -75.857212061739    -117.87977404     32.715407205    0.852D-01 0.798D-10
+                             Na = 4.9995194543          Nb = 3.9998865583    
+                            Exc =    -8.920115837118     N = 8.9994060126    
+          Norm of current diis error: 0.21374    
+          max. resid. norm for Fia-block=  7.979D-02 for orbital      3a    beta 
+          max. resid. fock norm         =  8.121D-02 for orbital      6a    alpha
+          Delta Eig. =     8.1568076473 eV 
+ 
+                                              current damping :  0.650
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   4  -75.874157090013    -118.00279397     32.821482106    0.240D-01 0.652D-10
+                             Na = 4.9995055824          Nb = 3.9998842701    
+                            Exc =    -8.949606521034     N = 8.9993898525    
+          Norm of current diis error: 0.10470    
+          max. resid. norm for Fia-block=  4.111D-02 for orbital      3a    beta 
+          max. resid. fock norm         =  4.111D-02 for orbital      3a    beta 
+          Delta Eig. =     3.8632431380 eV 
+ 
+                                              current damping :  0.500
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   5  -75.879194045962    -118.06323641     32.876887589    0.533D-02 0.578D-10
+                             Na = 4.9994965287          Nb = 3.9998828259    
+                            Exc =    -8.966289064502     N = 8.9993793546    
+          Norm of current diis error: 0.44649E-01
+          max. resid. norm for Fia-block=  1.817D-02 for orbital      3a    beta 
+          max. resid. fock norm         =  1.817D-02 for orbital      3a    beta 
+ mo-orthogonalization: Cholesky decomposition
+          Delta Eig. =     1.6437129556 eV 
+ 
+                                              current damping :  0.350
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   6  -75.880260802113    -118.09662398     32.909208403    0.120D-02 0.539D-10
+                             Na = 4.9994914995          Nb = 3.9998820931    
+                            Exc =    -8.975287379639     N = 8.9993735925    
+          Norm of current diis error: 0.15732E-01
+          max. resid. norm for Fia-block=  6.684D-03 for orbital      3a    beta 
+          max. resid. fock norm         =  6.684D-03 for orbital      3a    beta 
+          Delta Eig. =     0.5952940669 eV 
+ 
+                                              current damping :  0.200
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   7  -75.880414311673    -118.10215102     32.914581937    0.696D-03 0.519D-10
+                             Na = 4.9994897077          Nb = 3.9998821182    
+                            Exc =    -8.977840271640     N = 8.9993718259    
+          Norm of current diis error: 0.46809E-02
+          max. resid. norm for Fia-block=  2.042D-03 for orbital      3a    alpha
+          max. resid. fock norm         =  2.042D-03 for orbital      3a    alpha
+          Delta Eig. =     0.1742466019 eV 
+ 
+                                              current damping :  0.100
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   8  -75.880428556505    -118.11063937     32.923056043    0.174D-03 0.507D-10
+                             Na = 4.9994887186          Nb = 3.9998819863    
+                            Exc =    -8.979642722323     N = 8.9993707048    
+          Norm of current diis error: 0.10859E-02
+          max. resid. norm for Fia-block=  5.246D-04 for orbital      3a    beta 
+          max. resid. fock norm         =  5.513D-04 for orbital      9a    beta 
+          Delta Eig. =     0.0538966289 eV 
+ 
+                                              current damping :  0.150
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   9  -75.880429245802    -118.10668070     32.919096683    0.958D-04 0.502D-10
+                             Na = 4.9994887929          Nb = 3.9998821627    
+                            Exc =    -8.979203059403     N = 8.9993709555    
+          Norm of current diis error: 0.64524E-03
+          max. resid. norm for Fia-block=  1.707D-04 for orbital      3a    alpha
+          max. resid. fock norm         =  1.707D-04 for orbital      3a    alpha
+          Delta Eig. =     0.0093636153 eV 
+ 
+                                              current damping :  0.200
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+  10  -75.880429377768    -118.10884355     32.921259400    0.113D-04 0.498D-10
+                             Na = 4.9994886540          Nb = 3.9998821159    
+                            Exc =    -8.979531368263     N = 8.9993707700    
+          Norm of current diis error: 0.52286E-04
+          max. resid. norm for Fia-block=  2.360D-05 for orbital      3a    alpha
+          max. resid. fock norm         =  2.360D-05 for orbital      3a    alpha
+ mo-orthogonalization: Cholesky decomposition
+          Delta Eig. =     0.0008385966 eV 
+
+ ENERGY CONVERGED !
+
+ Evaluating v_xc on big grid 
+          Overall gridpoints after grid construction =         13740
+ 
+                                              current damping :  0.250
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+  11  -75.880560676540    -118.10886446     32.921149013    0.924D-04 0.500D-10
+                             Na = 4.9999989013          Nb = 3.9999995964    
+                            Exc =    -8.979668978887     N = 8.9999984977    
+          max. resid. norm for Fia-block=  8.321D-06 for orbital      3a    beta 
+          max. resid. fock norm         =  8.321D-06 for orbital      3a    beta 
+
+ convergence criteria satisfied after    11 iterations
+
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+                  ------------------------------------------ 
+                 |  total energy      =    -75.88056067654  |
+                  ------------------------------------------ 
+                 :  kinetic energy    =     75.74900599616  :
+                 :  potential energy  =   -151.62956667270  :
+                 :  virial theorem    =      1.99826629272  :
+                 :  wavefunction norm =      1.00000000000  :
+                  .......................................... 
+
+
+  : there is no data group $energy 
+
+
+  : $end is missing 
+
+
+ orbitals $uhfmo_beta  will be written to file beta
+
+ orbitals $uhfmo_alpha  will be written to file alpha
+ 
+ alpha: 
+
+    irrep                  1a          2a          3a          4a          5a   
+ eigenvalues H        -19.33294    -1.44767    -0.96936    -0.82863    -0.81523
+            eV        -526.0802    -39.3934    -26.3779    -22.5484    -22.1838
+ occupation              1.0000      1.0000      1.0000      1.0000      1.0000
+
+    irrep                  6a          7a          8a          9a         10a   
+ eigenvalues H         -0.29906    -0.22211     0.16374     0.22168     0.37168
+            eV          -8.1378     -6.0439      4.4555      6.0323     10.1140
+ 
+ beta:  
+
+    irrep                  1a          2a          3a          4a          5a   
+ eigenvalues H        -19.30687    -1.39049    -0.94946    -0.78665    -0.67946
+            eV        -525.3709    -37.8374    -25.8363    -21.4060    -18.4892
+ occupation              1.0000      1.0000      1.0000      1.0000
+
+    irrep                  6a          7a          8a          9a         10a   
+ eigenvalues H         -0.28729    -0.21628     0.16487     0.23733     0.46599
+            eV          -7.8175     -5.8853      4.4863      6.4580     12.6803
+ 
+
+                                             _ _ _ 
+  IRREP     alpha occ.     beta occ.      tr(D*D-D)
+
+
+ a          5.00000000     4.00000000    -0.25102710
+
+   -------------------------------------------------
+
+   sum      5.00000000     4.00000000    -0.25102710
+
+      0.75205420
+
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc           elec       ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+          10.000000      -9.000000       1.000000
+ a-b                                     1.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x       0.000000      -0.000000      -0.000000
+   y       0.000000       0.000000       0.000000
+   z      -5.079052       5.452532       0.373480
+ 
+   | dipole moment | =     0.3735 a.u. =     0.9493 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx       4.016539      -5.791038      -1.774499
+  yy       0.000000      -3.492600      -3.492600
+  zz       4.474951      -8.399997      -3.925046
+  xy       0.000000       0.000000       0.000000
+  xz       0.000000       0.000000       0.000000
+  yz       0.000000      -0.000000      -0.000000
+ 
+     1/3  trace=      -3.064048
+     anisotropy=       1.970245
+ 
+ ==============================================================================
+ 
+HOMO-LUMO Separation
+ HOMO         :   -0.78664890 H =    -21.40582 eV
+ LUMO         :   -0.67946128 H =    -18.48909 eV
+ HOMO-LUMO gap:    0.10718763 H =     +2.91673 eV
+ 
+ ==============================================================================
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.27 seconds
+         total wall-time :   1.78 seconds
+    ------------------------------------------------------------------------
+
+   ****  dscf : all done  ****
+
+
+    2023-01-25 00:18:21.229 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/dscf/h2o_uhf/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/h2o_uhf/ref_output.json
new file mode 100644
index 0000000..24217ab
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/h2o_uhf/ref_output.json
@@ -0,0 +1,254 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "ScfOutput",
+  "@version": "1.3.0",
+  "dft": {
+    "@module": "turbomoleio.output.data",
+    "@class": "DFTData",
+    "@version": "1.3.0",
+    "functional": {
+      "@module": "turbomoleio.output.data",
+      "@class": "FunctionalData",
+      "@version": "1.3.0",
+      "msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+      "name": "b-p",
+      "func_type": "GGA",
+      "xcfun": null
+    },
+    "ri": null,
+    "spherical_gridsize": 3,
+    "gridpoints": 302,
+    "dispersion_correction": null
+  },
+  "scf": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfData",
+    "@version": "1.3.0",
+    "iterations": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfIterationData",
+      "@version": "1.3.0",
+      "energies": [
+        -75.709149222343,
+        -75.816081492466,
+        -75.857212061739,
+        -75.874157090013,
+        -75.879194045962,
+        -75.880260802113,
+        -75.880414311673,
+        -75.880428556505,
+        -75.880429245802,
+        -75.880429377768,
+        -75.88056067654
+      ],
+      "first_index": 1,
+      "n_steps": 11,
+      "dampings": [
+        1.0,
+        0.95,
+        0.8,
+        0.65,
+        0.5,
+        0.35,
+        0.2,
+        0.1,
+        0.15,
+        0.2,
+        0.25
+      ],
+      "converged": true
+    },
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": false,
+    "virtual_orbital_shift_limit": null,
+    "orbital_characterization": "expanded",
+    "restart_file": "alpha",
+    "n_occupied_orbitals": 5
+  },
+  "energies": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfEnergiesData",
+    "@version": "1.3.0",
+    "total_energy": -75.88056067654,
+    "kinetic_energy": 75.74900599616,
+    "potential_energy": -151.6295666727,
+    "virial_theorem": 1.99826629272,
+    "wavefunction_norm": 1.0,
+    "coulomb_energy": null,
+    "xc_energy": null,
+    "ts_energy": null,
+    "free_energy": null,
+    "sigma0_energy": null
+  },
+  "electrostatic": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ElectrostaticMomentsData",
+    "@version": "1.3.0",
+    "charge": 1.0,
+    "unrestricted_electrons": 1.0,
+    "dipole_vector": [
+      -0.0,
+      0.0,
+      0.37348
+    ],
+    "dipole_norm": 0.3735,
+    "quadrupole_tensor": [
+      [
+        -1.774499,
+        0.0,
+        0.0
+      ],
+      [
+        0.0,
+        -3.4926,
+        -0.0
+      ],
+      [
+        0.0,
+        -0.0,
+        -3.925046
+      ]
+    ],
+    "quadrupole_trace": -9.192144,
+    "quadrupole_anisotropy": 1.970245
+  },
+  "geometry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "GeometryData",
+    "@version": "1.3.0",
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.60378908
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.50790525
+    ],
+    "molecule": {
+      "@module": "pymatgen.core.structure",
+      "@class": "Molecule",
+      "charge": 0.0,
+      "spin_multiplicity": 1,
+      "sites": [
+        {
+          "name": "O",
+          "species": [
+            {
+              "element": "O",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.0,
+            0.0,
+            -0.38395982917561094
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.7499151287230262,
+            0.0,
+            0.19197991458780547
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -0.7499151287230262,
+            0.0,
+            0.19197991458780547
+          ],
+          "properties": {}
+        }
+      ]
+    }
+  },
+  "basis": {
+    "@module": "turbomoleio.output.data",
+    "@class": "BasisData",
+    "@version": "1.3.0",
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": null
+  },
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:19.500000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:21.229000"
+    },
+    "cpu_time": 0.27,
+    "wall_time": 1.78
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "dscf"
+  },
+  "cosmo": null,
+  "spin": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SpinData",
+    "@version": "1.3.0",
+    "unrestricted": true,
+    "s2": {
+      "s2": 0.7520542
+    }
+  },
+  "integral": {
+    "@module": "turbomoleio.output.data",
+    "@class": "IntegralData",
+    "@version": "1.3.0",
+    "integral_neglect_threshold": 1.8e-10,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "smearing": null,
+  "symmetry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SymmetryData",
+    "@version": "1.3.0",
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "periodicity": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/dscf/h2o_uhf/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/h2o_uhf/ref_parser.json
new file mode 100644
index 0000000..92b7b02
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/h2o_uhf/ref_parser.json
@@ -0,0 +1,207 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "dscf",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:19.500000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.60378908
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.50790525
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.0,
+        0.0,
+        -0.72557892
+      ],
+      [
+        1.41713421,
+        0.0,
+        0.36278946
+      ],
+      [
+        -1.41713421,
+        0.0,
+        0.36278946
+      ]
+    ],
+    "species": [
+      "o",
+      "h",
+      "h"
+    ],
+    "charges": [
+      8.0,
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": {
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": null
+  },
+  "symmetry": {
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "cosmo_header": null,
+  "density_functional_data": {
+    "functional_msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+    "functional_name": "b-p",
+    "functional_type": "GGA",
+    "xcfun": null,
+    "spherical_gridsize": 3,
+    "gridpoints": 302
+  },
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": {
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": false,
+    "virtual_orbital_shift_limit": null,
+    "orbital_characterization": "expanded",
+    "restart_file": "alpha",
+    "n_occupied_orbitals": 5
+  },
+  "scf_iterations": {
+    "energies": [
+      -75.709149222343,
+      -75.816081492466,
+      -75.857212061739,
+      -75.874157090013,
+      -75.879194045962,
+      -75.880260802113,
+      -75.880414311673,
+      -75.880428556505,
+      -75.880429245802,
+      -75.880429377768,
+      -75.88056067654
+    ],
+    "first_index": 1,
+    "n_steps": 11,
+    "dampings": [
+      1.0,
+      0.95,
+      0.8,
+      0.65,
+      0.5,
+      0.35,
+      0.2,
+      0.1,
+      0.15,
+      0.2,
+      0.25
+    ],
+    "converged": true
+  },
+  "scf_energies": {
+    "total_energy": -75.88056067654,
+    "kinetic_energy": 75.74900599616,
+    "potential_energy": -151.6295666727,
+    "virial_theorem": 1.99826629272,
+    "wavefunction_norm": 1.0
+  },
+  "cosmo_results": null,
+  "electrostatic_moments": {
+    "unrestricted_electrons": 1.0,
+    "charge": 1.0,
+    "dipole": {
+      "norm": 0.3735,
+      "moment": [
+        -0.0,
+        0.0,
+        0.37348
+      ]
+    },
+    "quadrupole": {
+      "trace": -9.192144,
+      "anisotropy": 1.970245,
+      "moment": [
+        [
+          -1.774499,
+          0.0,
+          0.0
+        ],
+        [
+          0.0,
+          -3.4926,
+          -0.0
+        ],
+        [
+          0.0,
+          -0.0,
+          -3.925046
+        ]
+      ]
+    }
+  },
+  "timings": {
+    "cpu_time": 0.27,
+    "wall_time": 1.78,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:21.229000"
+    }
+  },
+  "s2": {
+    "s2": 0.7520542
+  },
+  "is_uhf": true,
+  "fermi": null,
+  "integral": {
+    "integral_neglect_threshold": 1.8e-10,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/dscf/nh3_cosmo_fermi/dscf.log b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/nh3_cosmo_fermi/dscf.log
new file mode 100644
index 0000000..102d22d
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/nh3_cosmo_fermi/dscf.log
@@ -0,0 +1,418 @@
+
+ dscf (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:18:36.870 
+
+
+
+                             d s c f - program
+
+                   idea & directorship : reinhart ahlrichs
+                   program development : marco haeser
+                                         michael baer
+                           dft version : oliver treutler
+
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                  germany
+
+
+
+   *-----------------------------------------------------------------------*
+   |                     program will use  1 thread(s)                     |
+   *-----------------------------------------------------------------------*
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000    0.12917062    n      7.000     0
+          1.75612466    0.00000000   -0.59831614    h      1.000     0
+         -0.87806233    1.52084857   -0.59831614    h      1.000     0
+         -0.87806233   -1.52084857   -0.59831614    h      1.000     0
+ 
+       center of nuclear mass  :   -0.00000000    0.00000000    0.00000000
+       center of nuclear charge:   -0.00000000    0.00000000   -0.08907541
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    n        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        3      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    4     36     20
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   12
+   total number of cartesian basis functions :   21
+   total number of SCF-basis functions       :   20
+
+
+ integral neglect threshold       :  0.16E-09
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+
+ symmetry group of the molecule :   c1 
+
+ the group has the following generators :
+   c1(z)
+
+    1 symmetry operations found
+
+ there are 1 real representations :   a   
+
+ maximum number of shells which are related by symmetry :  1
+
+ ==============================================================================
+                      COSMO switched on
+ ==============================================================================
+ COSMO stati: segments per atom: H   32 other atoms   92
+ COSMO statistics: nps    168 npspher:    105
+ COSMO surface:
+   number of segments:  168
+   area (bohr**2):      172.967551
+   volume (bohr**3):    205.077776
+ COSMO: check number of disjunct cavities:
+
+       ... OK contiguous cavity found
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     4
+ partition function    : becke
+ partition sharpness   :                     3
+  
+
+          ------------------------
+          nuclear repulsion energy  :   12.0340111163    
+          ------------------------
+
+
+         -----------------
+         -S,T+V- integrals
+         -----------------
+
+ 1e-integrals will be neglected if expon. factor < 0.159141E-10
+ 
+   Difference densities algorithm switched on.
+   The maximal number of linear combinations of
+   difference densities is                    20 .
+
+ DIIS switched on: error vector is FDS-SDF
+ Max. Iterations for DIIS is     :   4
+ DIIS matrix (see manual) 
+    Scaling factor of diagonals  :  1.200
+    threshold for scaling factor :  0.000
+
+ scf convergence criterion : increment of total energy < .1000000D-06
+                  and increment of one-electron energy < .1000000D-03
+
+ MOs are in ASCII format !
+
+
+    mo occupation :
+   irrep   mo's   occupied
+    a       20        5
+ 
+ number of basis functions   :    20
+ number of occupied orbitals :     5
+ 
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : expanded
+ virtual MOs provided and orthogonalized by Cholesky decomposition
+
+ automatic virtual orbital shift switched on 
+      shift if e(lumo)-e(homo) < 0.10000000    
+
+
+ DSCF restart information will be dumped onto file mos
+
+    Fermi smearing switched on
+      Initial electron temperature:   500.00
+        Final electron temperature:    50.00
+                  Annealing factor:    0.900
+       Annealing if HOMO-LUMO gap <  0.2E+00
+      Smearing switched off if DE <  0.1E-02
+          Overall gridpoints after grid construction =          4369
+ 
+                                              current damping :  0.300
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   1  -56.339530065681    -100.07607680     31.702535618    0.000D+00 0.159D-09
+                            Exc =    -8.011498791125     N = 9.9991073352    
+                          Ediel =    -0.018950975729
+          max. resid. norm for Fia-block=  2.210D-01 for orbital      1a         
+          max. resid. fock norm         =  1.048D+00 for orbital     14a         
+          Delta Eig. =    41.0161789303 eV 
+ 
+                                              current damping :  0.250
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   2  -56.481584020021    -99.486643286     30.971048150    0.473D+00 0.103D-09
+                            Exc =    -7.964028252637     N = 9.9992917164    
+                          Ediel =    -0.010862024726
+          Norm of current diis error: 0.27670    
+          max. resid. norm for Fia-block=  7.184D-02 for orbital      2a         
+          max. resid. fock norm         =  8.181D-02 for orbital      6a         
+          Delta Eig. =     9.7935957063 eV 
+         -------------------- FON Calculation ---------------------
+                                 Fermi level F =        -0.22302
+                   Total number of electrons N =        10.00000
+           Occupation numbers calculated for T =       500.00000
+                         Current HOMO-LUMO gap =     0.37604E+00
+         ----------------------------------------------------------
+ 
+                                              current damping :  0.200
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   3  -56.499803347559    -100.11295250     31.579138037    0.199D+00 0.790D-10
+                            Exc =    -8.075398534807     N = 9.9993897393    
+                          Ediel =    -0.011082679359
+          Norm of current diis error: 0.12550    
+          max. resid. norm for Fia-block=  2.756D-02 for orbital      5a         
+          max. resid. fock norm         =  2.759D-02 for orbital      5a         
+          Delta Eig. =     3.6547872367 eV 
+         -------------------- FON Calculation ---------------------
+                                 Fermi level F =        -0.18473
+                   Total number of electrons N =        10.00000
+           Occupation numbers calculated for T =       500.00000
+                         Current HOMO-LUMO gap =     0.27762E+00
+         ----------------------------------------------------------
+ 
+                                              current damping :  0.250
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   4  -56.502570657774    -99.673147749     31.136565975    0.101D+00 0.725D-10
+                            Exc =    -8.024976945756     N = 9.9994060888    
+                          Ediel =    -0.009769970317
+          Norm of current diis error: 0.66317E-01
+          max. resid. norm for Fia-block=  7.184D-03 for orbital      2a         
+          max. resid. fock norm         =  7.216D-03 for orbital      2a         
+          Delta Eig. =     0.3348327064 eV 
+         -------------------- FON Calculation ---------------------
+                                 Fermi level F =        -0.18787
+                   Total number of electrons N =        10.00000
+           Occupation numbers calculated for T =       500.00000
+                         Current HOMO-LUMO gap =     0.26856E+00
+         ----------------------------------------------------------
+ 
+                                              current damping :  0.300
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   5  -56.503211322094    -99.809144732     31.271922294    0.966D-02 0.698D-10
+                            Exc =    -8.043188905168     N = 9.9994070642    
+                          Ediel =    -0.010061865602
+          Norm of current diis error: 0.95995E-02
+          max. resid. norm for Fia-block=  1.045D-03 for orbital      2a         
+          max. resid. fock norm         =  1.077D-03 for orbital      2a         
+ mo-orthogonalization: Cholesky decomposition
+          Delta Eig. =     0.0626687573 eV 
+         -------------------- FON Calculation ---------------------
+                                 Fermi level F =        -0.18824
+                   Total number of electrons N =        10.00000
+           Occupation numbers calculated for T =       500.00000
+                         Current HOMO-LUMO gap =     0.26685E+00
+         ----------------------------------------------------------
+ 
+                                              current damping :  0.150
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   6  -56.503225254876    -99.828541120     31.291304749    0.791D-03 0.669D-10
+                            Exc =    -8.045816038970     N = 9.9994074366    
+                          Ediel =    -0.010111947022
+          Norm of current diis error: 0.15186E-02
+          max. resid. norm for Fia-block=  1.950D-04 for orbital      2a         
+          max. resid. fock norm         =  1.970D-04 for orbital      2a         
+          Delta Eig. =     0.0147728031 eV 
+         -------------------- FON Calculation ---------------------
+                                 Fermi level F =        -0.18823
+                   Total number of electrons N =        10.00000
+           Occupation numbers calculated for T =       500.00000
+                         Current HOMO-LUMO gap =     0.26629E+00
+         ----------------------------------------------------------
+ 
+                                              current damping :  0.100
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   7  -56.503225620147    -99.831674966     31.294438230    0.947D-04 0.647D-10
+                            Exc =    -8.046261272361     N = 9.9994075222    
+                          Ediel =    -0.010117037506
+          Norm of current diis error: 0.14368E-03
+          max. resid. norm for Fia-block=  1.882D-05 for orbital      2a         
+          max. resid. fock norm         =  2.216D-05 for orbital      6a         
+          Delta Eig. =     0.0018096782 eV 
+         -------------------- FON Calculation ---------------------
+                                 Fermi level F =        -0.18822
+                   Total number of electrons N =        10.00000
+           Occupation numbers calculated for T =       500.00000
+                         Current HOMO-LUMO gap =     0.26622E+00
+         ----------------------------------------------------------
+
+ ENERGY CONVERGED !
+
+ Evaluating v_xc on big grid 
+          Overall gridpoints after grid construction =         17370
+ 
+                                              current damping :  0.150
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   8  -56.503498199225    -99.831928108     31.294418793    0.634D-05 0.627D-10
+                            Exc =    -8.046569815347     N = 9.9999980190    
+                          Ediel =    -0.010117653696
+          max. resid. norm for Fia-block=  4.352D-06 for orbital      2a         
+          max. resid. fock norm         =  4.569D-06 for orbital      2a         
+
+ convergence criteria satisfied after     8 iterations
+
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+                  ------------------------------------------ 
+                 |  total energy      =    -56.50349819923  |
+                  ------------------------------------------ 
+                 :  kinetic energy    =     56.09160310044  :
+                 :  potential energy  =   -112.59510129966  :
+                 :  virial theorem    =      1.99271027260  :
+                 :  wavefunction norm =      1.00000000000  :
+                  .......................................... 
+
+
+  : there is no data group $energy 
+
+
+  : $end is missing 
+
+
+ orbitals $scfmo  will be written to file mos
+
+    irrep                  1a          2a          3a          4a          5a   
+ eigenvalues H        -13.96499    -0.75969    -0.40366    -0.40362    -0.20847
+            eV        -380.0098    -20.6724    -10.9841    -10.9830     -5.6727
+ occupation              2.0000      2.0000      2.0000      2.0000      2.0000
+
+    irrep                  6a          7a          8a          9a         10a   
+ eigenvalues H          0.05774     0.14082     0.14091     0.50118     0.50119
+            eV           1.5713      3.8320      3.8343     13.6378     13.6383
+ 
+ ==============================================================================
+                                  COSMO RESULTS
+ ==============================================================================
+  PARAMETER:
+    nppa:      1082
+    nspa:        92
+    nsph:        32
+    nps:        168
+    npspher:    105
+    disex:   10.0000    
+    disex2:  3600.83    
+    rsolv [A]: 1.3000
+    routf:     0.8500
+    phsran:    0.0    
+    ampran:   0.10E-04
+    cavity:  closed
+    epsilon: infinity
+    refind:     1.300
+    fepsi:      1.0000000
+  CAVITY VOLUME/AREA [a.u.]:
+    surface: V1.0, A matrix: V1.0
+    area:   172.97
+    volume:   205.08
+  SCREENING CHARGE:
+    cosmo      :  -0.008248
+    correction :   0.008009
+    total      :  -0.000239
+  ENERGIES [a.u.]:
+    Total energy            =     -56.5034981992255
+    Total energy + OC corr. =      -56.5035468625
+    Dielectric energy       =       -0.0101176537
+    Diel. energy + OC corr. =       -0.0101663169
+  ELEMENT RADIUS [A]: ATOM LIST
+    n  1.83: 1
+    h  1.30: 2-4
+ ==============================================================================
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc           elec       ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+          10.000000     -10.000000      -0.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x      -0.000000      -0.000114      -0.000114
+   y       0.000000      -0.000076      -0.000076
+   z      -0.890754       0.048405      -0.842349
+ 
+   | dipole moment | =     0.8423 a.u. =     2.1410 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx       4.625961      -9.138071      -4.512110
+  yy       4.625961      -9.137889      -4.511928
+  zz       1.190742      -7.528081      -6.337339
+  xy       0.000000       0.000008       0.000008
+  xz       0.000000       0.000163       0.000163
+  yz       0.000000      -0.000023      -0.000023
+ 
+     1/3  trace=      -5.120459
+     anisotropy=       1.825320
+ 
+ ==============================================================================
+ 
+HOMO-LUMO Separation
+ HOMO         :   -0.20846672 H =     -5.67267 eV
+ LUMO         :    0.05774319 H =     +1.57127 eV
+ HOMO-LUMO gap:    0.26620991 H =     +7.24394 eV
+ 
+ ==============================================================================
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.37 seconds
+         total wall-time :   2.35 seconds
+    ------------------------------------------------------------------------
+
+   ****  dscf : all done  ****
+
+
+    2023-01-25 00:18:39.160 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/dscf/nh3_cosmo_fermi/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/nh3_cosmo_fermi/ref_output.json
new file mode 100644
index 0000000..f5ad229
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/nh3_cosmo_fermi/ref_output.json
@@ -0,0 +1,322 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "ScfOutput",
+  "@version": "1.3.0",
+  "dft": {
+    "@module": "turbomoleio.output.data",
+    "@class": "DFTData",
+    "@version": "1.3.0",
+    "functional": {
+      "@module": "turbomoleio.output.data",
+      "@class": "FunctionalData",
+      "@version": "1.3.0",
+      "msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+      "name": "b-p",
+      "func_type": "GGA",
+      "xcfun": null
+    },
+    "ri": null,
+    "spherical_gridsize": 3,
+    "gridpoints": 302,
+    "dispersion_correction": null
+  },
+  "scf": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfData",
+    "@version": "1.3.0",
+    "iterations": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfIterationData",
+      "@version": "1.3.0",
+      "energies": [
+        -56.339530065681,
+        -56.481584020021,
+        -56.499803347559,
+        -56.502570657774,
+        -56.503211322094,
+        -56.503225254876,
+        -56.503225620147,
+        -56.503498199225
+      ],
+      "first_index": 1,
+      "n_steps": 8,
+      "dampings": [
+        0.3,
+        0.25,
+        0.2,
+        0.25,
+        0.3,
+        0.15,
+        0.1,
+        0.15
+      ],
+      "converged": true
+    },
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": true,
+    "virtual_orbital_shift_limit": 0.1,
+    "orbital_characterization": "expanded",
+    "restart_file": "mos",
+    "n_occupied_orbitals": 5
+  },
+  "energies": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfEnergiesData",
+    "@version": "1.3.0",
+    "total_energy": -56.50349819923,
+    "kinetic_energy": 56.09160310044,
+    "potential_energy": -112.59510129966,
+    "virial_theorem": 1.9927102726,
+    "wavefunction_norm": 1.0,
+    "coulomb_energy": null,
+    "xc_energy": null,
+    "ts_energy": null,
+    "free_energy": null,
+    "sigma0_energy": null
+  },
+  "electrostatic": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ElectrostaticMomentsData",
+    "@version": "1.3.0",
+    "charge": -0.0,
+    "unrestricted_electrons": null,
+    "dipole_vector": [
+      -0.000114,
+      -7.6e-05,
+      -0.842349
+    ],
+    "dipole_norm": 0.8423,
+    "quadrupole_tensor": [
+      [
+        -4.51211,
+        8e-06,
+        0.000163
+      ],
+      [
+        8e-06,
+        -4.511928,
+        -2.3e-05
+      ],
+      [
+        0.000163,
+        -2.3e-05,
+        -6.337339
+      ]
+    ],
+    "quadrupole_trace": -15.361377000000001,
+    "quadrupole_anisotropy": 1.82532
+  },
+  "geometry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "GeometryData",
+    "@version": "1.3.0",
+    "center_of_mass": [
+      -0.0,
+      0.0,
+      0.0
+    ],
+    "center_of_charge": [
+      -0.0,
+      0.0,
+      -0.08907541
+    ],
+    "molecule": {
+      "@module": "pymatgen.core.structure",
+      "@class": "Molecule",
+      "charge": 0.0,
+      "spin_multiplicity": 1,
+      "sites": [
+        {
+          "name": "N",
+          "species": [
+            {
+              "element": "N",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.0,
+            0.0,
+            0.06835414842221127
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.9293011495767791,
+            0.0,
+            -0.3166152662034489
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -0.46465057478838956,
+            0.8047984044784159,
+            -0.3166152662034489
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -0.46465057478838956,
+            -0.8047984044784159,
+            -0.3166152662034489
+          ],
+          "properties": {}
+        }
+      ]
+    }
+  },
+  "basis": {
+    "@module": "turbomoleio.output.data",
+    "@class": "BasisData",
+    "@version": "1.3.0",
+    "basis_per_specie": {
+      "n": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 20,
+    "number_scf_aux_basis_func": null
+  },
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:36.870000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:39.160000"
+    },
+    "cpu_time": 0.37,
+    "wall_time": 2.35
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "dscf"
+  },
+  "cosmo": {
+    "@module": "turbomoleio.output.data",
+    "@class": "CosmoData",
+    "@version": "1.3.0",
+    "info": {
+      "area": 172.967551,
+      "volume": 205.077776
+    },
+    "parameters": {
+      "nppa": 1082,
+      "nspa": 92,
+      "nsph": 32,
+      "nps": 168,
+      "npspher": 105,
+      "disex": 10.0,
+      "disex2": 3600.83,
+      "rsolv": 1.3,
+      "routf": 0.85,
+      "phsran": 0.0,
+      "ampran": 1e-05,
+      "cavity": "closed",
+      "epsilon": "infinity",
+      "refind": 1.3,
+      "fepsi": 1.0
+    },
+    "screening_charge": {
+      "cosmo": -0.008248,
+      "correction": 0.008009,
+      "total": -0.000239
+    },
+    "energies": {
+      "total_energy": -56.5034981992255,
+      "total_energy_oc_corr": -56.5035468625,
+      "dielectric_energy": -0.0101176537,
+      "dielectric_energy_oc_corr": -0.0101663169
+    },
+    "element_radius": {
+      "N": {
+        "radius": 1.83,
+        "sites": [
+          1
+        ]
+      },
+      "H": {
+        "radius": 1.3,
+        "sites": [
+          2,
+          3,
+          4
+        ]
+      }
+    }
+  },
+  "spin": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SpinData",
+    "@version": "1.3.0",
+    "unrestricted": false,
+    "s2": null
+  },
+  "integral": {
+    "@module": "turbomoleio.output.data",
+    "@class": "IntegralData",
+    "@version": "1.3.0",
+    "integral_neglect_threshold": 1.6e-10,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "smearing": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SmearingData",
+    "@version": "1.3.0",
+    "initial_elec_temp": 500.0,
+    "final_elec_temp": 50.0,
+    "annealing_factor": 0.9,
+    "annealing_homo_lumo_gap_limit": 0.2,
+    "smearing_de_limit": 0.001
+  },
+  "symmetry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SymmetryData",
+    "@version": "1.3.0",
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "periodicity": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/dscf/nh3_cosmo_fermi/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/nh3_cosmo_fermi/ref_parser.json
new file mode 100644
index 0000000..8e0cea6
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/nh3_cosmo_fermi/ref_parser.json
@@ -0,0 +1,261 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "dscf",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:36.870000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      -0.0,
+      0.0,
+      0.0
+    ],
+    "center_of_charge": [
+      -0.0,
+      0.0,
+      -0.08907541
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.0,
+        0.0,
+        0.12917062
+      ],
+      [
+        1.75612466,
+        0.0,
+        -0.59831614
+      ],
+      [
+        -0.87806233,
+        1.52084857,
+        -0.59831614
+      ],
+      [
+        -0.87806233,
+        -1.52084857,
+        -0.59831614
+      ]
+    ],
+    "species": [
+      "n",
+      "h",
+      "h",
+      "h"
+    ],
+    "charges": [
+      7.0,
+      1.0,
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": {
+    "basis_per_specie": {
+      "n": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 20,
+    "number_scf_aux_basis_func": null
+  },
+  "symmetry": {
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "cosmo_header": {
+    "area": 172.967551,
+    "volume": 205.077776
+  },
+  "density_functional_data": {
+    "functional_msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+    "functional_name": "b-p",
+    "functional_type": "GGA",
+    "xcfun": null,
+    "spherical_gridsize": 3,
+    "gridpoints": 302
+  },
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": {
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": true,
+    "virtual_orbital_shift_limit": 0.1,
+    "orbital_characterization": "expanded",
+    "restart_file": "mos",
+    "n_occupied_orbitals": 5
+  },
+  "scf_iterations": {
+    "energies": [
+      -56.339530065681,
+      -56.481584020021,
+      -56.499803347559,
+      -56.502570657774,
+      -56.503211322094,
+      -56.503225254876,
+      -56.503225620147,
+      -56.503498199225
+    ],
+    "first_index": 1,
+    "n_steps": 8,
+    "dampings": [
+      0.3,
+      0.25,
+      0.2,
+      0.25,
+      0.3,
+      0.15,
+      0.1,
+      0.15
+    ],
+    "converged": true
+  },
+  "scf_energies": {
+    "total_energy": -56.50349819923,
+    "kinetic_energy": 56.09160310044,
+    "potential_energy": -112.59510129966,
+    "virial_theorem": 1.9927102726,
+    "wavefunction_norm": 1.0
+  },
+  "cosmo_results": {
+    "parameters": {
+      "nppa": 1082,
+      "nspa": 92,
+      "nsph": 32,
+      "nps": 168,
+      "npspher": 105,
+      "disex": 10.0,
+      "disex2": 3600.83,
+      "rsolv": 1.3,
+      "routf": 0.85,
+      "phsran": 0.0,
+      "ampran": 1e-05,
+      "cavity": "closed",
+      "epsilon": "infinity",
+      "refind": 1.3,
+      "fepsi": 1.0
+    },
+    "screening_charge": {
+      "cosmo": -0.008248,
+      "correction": 0.008009,
+      "total": -0.000239
+    },
+    "energies": {
+      "total_energy": -56.5034981992255,
+      "total_energy_oc_corr": -56.5035468625,
+      "dielectric_energy": -0.0101176537,
+      "dielectric_energy_oc_corr": -0.0101663169
+    },
+    "element_radius": {
+      "n": {
+        "radius": 1.83,
+        "sites": [
+          1
+        ]
+      },
+      "h": {
+        "radius": 1.3,
+        "sites": [
+          2,
+          3,
+          4
+        ]
+      }
+    }
+  },
+  "electrostatic_moments": {
+    "unrestricted_electrons": null,
+    "charge": -0.0,
+    "dipole": {
+      "norm": 0.8423,
+      "moment": [
+        -0.000114,
+        -7.6e-05,
+        -0.842349
+      ]
+    },
+    "quadrupole": {
+      "trace": -15.361377000000001,
+      "anisotropy": 1.82532,
+      "moment": [
+        [
+          -4.51211,
+          8e-06,
+          0.000163
+        ],
+        [
+          8e-06,
+          -4.511928,
+          -2.3e-05
+        ],
+        [
+          0.000163,
+          -2.3e-05,
+          -6.337339
+        ]
+      ]
+    }
+  },
+  "timings": {
+    "cpu_time": 0.37,
+    "wall_time": 2.35,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:39.160000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": {
+    "initial_elec_temp": 500.0,
+    "final_elec_temp": 50.0,
+    "annealing_homo_lumo_gap_limit": 0.2,
+    "smearing_de_limit": 0.001,
+    "annealing_factor": 0.9
+  },
+  "integral": {
+    "integral_neglect_threshold": 1.6e-10,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/dscf/nh3_dftd1/dscf.log b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/nh3_dftd1/dscf.log
new file mode 100644
index 0000000..998030d
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/nh3_dftd1/dscf.log
@@ -0,0 +1,333 @@
+
+ dscf (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:18:22.428 
+
+
+
+                             d s c f - program
+
+                   idea & directorship : reinhart ahlrichs
+                   program development : marco haeser
+                                         michael baer
+                           dft version : oliver treutler
+
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                  germany
+
+
+
+   *-----------------------------------------------------------------------*
+   |                     program will use  1 thread(s)                     |
+   *-----------------------------------------------------------------------*
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000    0.54561507    n      7.000     0
+         -0.87806233    1.52084857   -0.18187169    h      1.000     0
+         -0.87806233   -1.52084857   -0.18187169    h      1.000     0
+          1.75612466    0.00000000   -0.18187169    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000    0.41644445
+       center of nuclear charge:    0.00000000    0.00000000    0.32736904
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    n        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        3      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    4     36     20
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   12
+   total number of cartesian basis functions :   21
+   total number of SCF-basis functions       :   20
+
+
+ integral neglect threshold       :  0.16E-09
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+
+ symmetry group of the molecule :   c3v
+
+ the group has the following generators :
+   c3(z)
+   mirror plane sigma(xz)
+
+    6 symmetry operations found
+
+ there are 3 real representations :   a1   a2   e   
+
+ maximum number of shells which are related by symmetry :  3
+
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     2
+ partition function    : becke
+ partition sharpness   :                     3
+  
+ grid rotated due to c3 or c6 main axis
+
+          ------------------------
+          nuclear repulsion energy  :   12.0340111163    
+          ------------------------
+
+
+         -----------------
+         -S,T+V- integrals
+         -----------------
+
+ 1e-integrals will be neglected if expon. factor < 0.159141E-10
+ 
+   Difference densities algorithm switched on.
+   The maximal number of linear combinations of
+   difference densities is                    20 .
+
+ DIIS switched on: error vector is FDS-SDF
+ Max. Iterations for DIIS is     :   4
+ DIIS matrix (see manual) 
+    Scaling factor of diagonals  :  1.200
+    threshold for scaling factor :  0.000
+
+ scf convergence criterion : increment of total energy < .1000000D-06
+                  and increment of one-electron energy < .1000000D-03
+
+ MOs are in ASCII format !
+
+
+    mo occupation :
+   irrep   mo's   occupied
+    a1       8        3
+    a2       0        0
+    e        6        1
+ 
+ number of basis functions   :    20
+ number of occupied orbitals :     5
+ 
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : expanded
+ virtual MOs provided and orthogonalized by Cholesky decomposition
+
+ automatic virtual orbital shift switched on 
+      shift if e(lumo)-e(homo) < 0.10000000    
+
+
+ DSCF restart information will be dumped onto file mos
+
+          Overall gridpoints after grid construction =          1018
+ 
+                                              current damping :  0.300
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   1  -56.321601056514    -100.05712582     31.701513651    0.000D+00 0.159D-09
+                            Exc =    -8.012520757666     N = 10.003235294    
+          max. resid. norm for Fia-block=  2.201D-01 for orbital      1a1        
+          max. resid. fock norm         =  9.780D-01 for orbital      4a1        
+          Delta Eig. =    41.4734907870 eV 
+ 
+                                              current damping :  0.250
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   2  -56.472819525478    -99.411593322     30.904762680    0.417D+00 0.102D-09
+                            Exc =    -7.959906798389     N = 10.002513936    
+          Norm of current diis error: 0.33310    
+          max. resid. norm for Fia-block=  7.272D-02 for orbital      2a1        
+          max. resid. fock norm         =  8.294D-02 for orbital      4a1        
+          Delta Eig. =     9.7750264813 eV 
+ 
+                                              current damping :  0.200
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   3  -56.491696141354    -100.05200569     31.526298436    0.195D+00 0.797D-10
+                            Exc =    -8.073857511874     N = 10.002242932    
+          Norm of current diis error: 0.15169    
+          max. resid. norm for Fia-block=  2.620D-02 for orbital      3a1        
+          max. resid. fock norm         =  2.625D-02 for orbital      3a1        
+          Delta Eig. =     3.5899306277 eV 
+ 
+                                              current damping :  0.250
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   4  -56.494380845537    -99.622959557     31.094567596    0.120D+00 0.719D-10
+                            Exc =    -8.025191175908     N = 10.002267031    
+          Norm of current diis error: 0.82225E-01
+          max. resid. norm for Fia-block=  7.181D-03 for orbital      2a1        
+          max. resid. fock norm         =  7.203D-03 for orbital      2a1        
+          Delta Eig. =     0.3505445109 eV 
+ 
+                                              current damping :  0.300
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   5  -56.495001530423    -99.754179935     31.225167288    0.101D-01 0.692D-10
+                            Exc =    -8.042554004612     N = 10.002269365    
+          Norm of current diis error: 0.12904E-01
+          max. resid. norm for Fia-block=  1.098D-03 for orbital      2a1        
+          max. resid. fock norm         =  1.133D-03 for orbital      2a1        
+ mo-orthogonalization: Cholesky decomposition
+          Delta Eig. =     0.0641672965 eV 
+ 
+                                              current damping :  0.150
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   6  -56.495016942941    -99.774049223     31.245021164    0.583D-03 0.665D-10
+                            Exc =    -8.045217452019     N = 10.002270390    
+          Norm of current diis error: 0.22817E-02
+          max. resid. norm for Fia-block=  2.242D-04 for orbital      2a1        
+          max. resid. fock norm         =  2.264D-04 for orbital      2a1        
+          Delta Eig. =     0.0155754749 eV 
+ 
+                                              current damping :  0.100
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   7  -56.495017450803    -99.777886594     31.248858027    0.869D-04 0.643D-10
+                            Exc =    -8.045750494083     N = 10.002270858    
+          Norm of current diis error: 0.19642E-03
+          max. resid. norm for Fia-block=  2.132D-05 for orbital      2a1        
+          max. resid. fock norm         =  2.359D-05 for orbital      2a1        
+          Delta Eig. =     0.0018947548 eV 
+
+ ENERGY CONVERGED !
+
+ Evaluating v_xc on big grid 
+          Overall gridpoints after grid construction =          3542
+ 
+                                              current damping :  0.100
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   8  -56.494404516578    -99.778150477     31.249734844    0.138D-04 0.626D-10
+                            Exc =    -8.045172886026     N = 10.000020935    
+          max. resid. norm for Fia-block=  5.150D-06 for orbital      2a1        
+          max. resid. fock norm         =  5.209D-06 for orbital      2a1        
+
+ convergence criteria satisfied after     8 iterations
+
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+                  ------------------------------------------ 
+                 |  total energy      =    -56.49440451658  |
+                  ------------------------------------------ 
+                 :  kinetic energy    =     56.11677159769  :
+                 :  potential energy  =   -112.61117611426  :
+                 :  virial theorem    =      1.99331556953  :
+                 :  wavefunction norm =      1.00000000000  :
+                  .......................................... 
+
+
+  : there is no data group $energy 
+
+
+  : $end is missing 
+
+
+ orbitals $scfmo  will be written to file mos
+
+    irrep                  1a1         2a1         3a1         4a1         5a1  
+ eigenvalues H        -13.96838    -0.76647    -0.20104     0.04256     0.67341
+            eV        -380.1019    -20.8568     -5.4707      1.1581     18.3247
+ occupation              2.0000      2.0000      2.0000
+
+    irrep                  6a1         7a1         8a1  
+ eigenvalues H          0.69640     0.90573     2.22992
+            eV          18.9501     24.6463     60.6797
+
+    irrep                  1e          2e          3e          4e          5e   
+ eigenvalues H         -0.41014     0.12582     0.49883     0.84019     2.02289
+            eV         -11.1607      3.4237     13.5740     22.8630     55.0461
+ occupation          2 * 2.0000
+
+    irrep                  6e   
+ eigenvalues H          2.55166
+            eV          69.4348
+ 
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc           elec       ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+          10.000000     -10.000000      -0.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x       0.000000      -0.000000       0.000000
+   y       0.000000       0.000000       0.000000
+   z       3.273690      -4.010053      -0.736363
+ 
+   | dipole moment | =     0.7364 a.u. =     1.8716 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx       4.625961      -9.223282      -4.597321
+  yy       4.625961      -9.223282      -4.597321
+  zz       2.183103      -9.132466      -6.949364
+  xy       0.000000      -0.000000      -0.000000
+  xz      -0.000000       0.000000      -0.000000
+  yz       0.000000      -0.000000      -0.000000
+ 
+     1/3  trace=      -5.381335
+     anisotropy=       2.352042
+ 
+ ==============================================================================
+ 
+HOMO-LUMO Separation
+ HOMO         :   -0.20104159 H =     -5.47062 eV
+ LUMO         :    0.04255846 H =     +1.15808 eV
+ HOMO-LUMO gap:    0.24360005 H =     +6.62870 eV
+ 
+ ==============================================================================
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.13 seconds
+         total wall-time :   1.08 seconds
+    ------------------------------------------------------------------------
+
+   ****  dscf : all done  ****
+
+
+    2023-01-25 00:18:23.454 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/dscf/nh3_dftd1/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/nh3_dftd1/ref_output.json
new file mode 100644
index 0000000..5600e66
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/nh3_dftd1/ref_output.json
@@ -0,0 +1,263 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "ScfOutput",
+  "@version": "1.3.0",
+  "dft": {
+    "@module": "turbomoleio.output.data",
+    "@class": "DFTData",
+    "@version": "1.3.0",
+    "functional": {
+      "@module": "turbomoleio.output.data",
+      "@class": "FunctionalData",
+      "@version": "1.3.0",
+      "msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+      "name": "b-p",
+      "func_type": "GGA",
+      "xcfun": null
+    },
+    "ri": null,
+    "spherical_gridsize": 3,
+    "gridpoints": 302,
+    "dispersion_correction": null
+  },
+  "scf": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfData",
+    "@version": "1.3.0",
+    "iterations": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfIterationData",
+      "@version": "1.3.0",
+      "energies": [
+        -56.321601056514,
+        -56.472819525478,
+        -56.491696141354,
+        -56.494380845537,
+        -56.495001530423,
+        -56.495016942941,
+        -56.495017450803,
+        -56.494404516578
+      ],
+      "first_index": 1,
+      "n_steps": 8,
+      "dampings": [
+        0.3,
+        0.25,
+        0.2,
+        0.25,
+        0.3,
+        0.15,
+        0.1,
+        0.1
+      ],
+      "converged": true
+    },
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": true,
+    "virtual_orbital_shift_limit": 0.1,
+    "orbital_characterization": "expanded",
+    "restart_file": "mos",
+    "n_occupied_orbitals": 5
+  },
+  "energies": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfEnergiesData",
+    "@version": "1.3.0",
+    "total_energy": -56.49440451658,
+    "kinetic_energy": 56.11677159769,
+    "potential_energy": -112.61117611426,
+    "virial_theorem": 1.99331556953,
+    "wavefunction_norm": 1.0,
+    "coulomb_energy": null,
+    "xc_energy": null,
+    "ts_energy": null,
+    "free_energy": null,
+    "sigma0_energy": null
+  },
+  "electrostatic": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ElectrostaticMomentsData",
+    "@version": "1.3.0",
+    "charge": -0.0,
+    "unrestricted_electrons": null,
+    "dipole_vector": [
+      0.0,
+      0.0,
+      -0.736363
+    ],
+    "dipole_norm": 0.7364,
+    "quadrupole_tensor": [
+      [
+        -4.597321,
+        -0.0,
+        -0.0
+      ],
+      [
+        -0.0,
+        -4.597321,
+        -0.0
+      ],
+      [
+        -0.0,
+        -0.0,
+        -6.949364
+      ]
+    ],
+    "quadrupole_trace": -16.144005,
+    "quadrupole_anisotropy": 2.352042
+  },
+  "geometry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "GeometryData",
+    "@version": "1.3.0",
+    "center_of_mass": [
+      0.0,
+      0.0,
+      0.41644445
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      0.32736904
+    ],
+    "molecule": {
+      "@module": "pymatgen.core.structure",
+      "@class": "Molecule",
+      "charge": 0.0,
+      "spin_multiplicity": 1,
+      "sites": [
+        {
+          "name": "N",
+          "species": [
+            {
+              "element": "N",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.0,
+            0.0,
+            0.28872706096924505
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -0.46465057478838956,
+            0.8047984044784159,
+            -0.09624235365641504
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -0.46465057478838956,
+            -0.8047984044784159,
+            -0.09624235365641504
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.9293011495767791,
+            0.0,
+            -0.09624235365641504
+          ],
+          "properties": {}
+        }
+      ]
+    }
+  },
+  "basis": {
+    "@module": "turbomoleio.output.data",
+    "@class": "BasisData",
+    "@version": "1.3.0",
+    "basis_per_specie": {
+      "n": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 20,
+    "number_scf_aux_basis_func": null
+  },
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:22.428000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:23.454000"
+    },
+    "cpu_time": 0.13,
+    "wall_time": 1.08
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "dscf"
+  },
+  "cosmo": null,
+  "spin": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SpinData",
+    "@version": "1.3.0",
+    "unrestricted": false,
+    "s2": null
+  },
+  "integral": {
+    "@module": "turbomoleio.output.data",
+    "@class": "IntegralData",
+    "@version": "1.3.0",
+    "integral_neglect_threshold": 1.6e-10,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "smearing": null,
+  "symmetry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SymmetryData",
+    "@version": "1.3.0",
+    "symbol": "c3v",
+    "n_reps": 3,
+    "reps": [
+      "a1",
+      "a2",
+      "e"
+    ]
+  },
+  "periodicity": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/dscf/nh3_dftd1/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/nh3_dftd1/ref_parser.json
new file mode 100644
index 0000000..04101b1
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/dscf/nh3_dftd1/ref_parser.json
@@ -0,0 +1,209 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "dscf",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:22.428000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      0.0,
+      0.0,
+      0.41644445
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      0.32736904
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.0,
+        0.0,
+        0.54561507
+      ],
+      [
+        -0.87806233,
+        1.52084857,
+        -0.18187169
+      ],
+      [
+        -0.87806233,
+        -1.52084857,
+        -0.18187169
+      ],
+      [
+        1.75612466,
+        0.0,
+        -0.18187169
+      ]
+    ],
+    "species": [
+      "n",
+      "h",
+      "h",
+      "h"
+    ],
+    "charges": [
+      7.0,
+      1.0,
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": {
+    "basis_per_specie": {
+      "n": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 20,
+    "number_scf_aux_basis_func": null
+  },
+  "symmetry": {
+    "symbol": "c3v",
+    "n_reps": 3,
+    "reps": [
+      "a1",
+      "a2",
+      "e"
+    ]
+  },
+  "cosmo_header": null,
+  "density_functional_data": {
+    "functional_msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+    "functional_name": "b-p",
+    "functional_type": "GGA",
+    "xcfun": null,
+    "spherical_gridsize": 3,
+    "gridpoints": 302
+  },
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": {
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": true,
+    "virtual_orbital_shift_limit": 0.1,
+    "orbital_characterization": "expanded",
+    "restart_file": "mos",
+    "n_occupied_orbitals": 5
+  },
+  "scf_iterations": {
+    "energies": [
+      -56.321601056514,
+      -56.472819525478,
+      -56.491696141354,
+      -56.494380845537,
+      -56.495001530423,
+      -56.495016942941,
+      -56.495017450803,
+      -56.494404516578
+    ],
+    "first_index": 1,
+    "n_steps": 8,
+    "dampings": [
+      0.3,
+      0.25,
+      0.2,
+      0.25,
+      0.3,
+      0.15,
+      0.1,
+      0.1
+    ],
+    "converged": true
+  },
+  "scf_energies": {
+    "total_energy": -56.49440451658,
+    "kinetic_energy": 56.11677159769,
+    "potential_energy": -112.61117611426,
+    "virial_theorem": 1.99331556953,
+    "wavefunction_norm": 1.0
+  },
+  "cosmo_results": null,
+  "electrostatic_moments": {
+    "unrestricted_electrons": null,
+    "charge": -0.0,
+    "dipole": {
+      "norm": 0.7364,
+      "moment": [
+        0.0,
+        0.0,
+        -0.736363
+      ]
+    },
+    "quadrupole": {
+      "trace": -16.144005,
+      "anisotropy": 2.352042,
+      "moment": [
+        [
+          -4.597321,
+          -0.0,
+          -0.0
+        ],
+        [
+          -0.0,
+          -4.597321,
+          -0.0
+        ],
+        [
+          -0.0,
+          -0.0,
+          -6.949364
+        ]
+      ]
+    }
+  },
+  "timings": {
+    "cpu_time": 0.13,
+    "wall_time": 1.08,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:18:23.454000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": {
+    "integral_neglect_threshold": 1.6e-10,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/egrad/h2o_sym/egrad.log b/turbomoleio/testfiles/outputs/TM_v7.6/egrad/h2o_sym/egrad.log
new file mode 100644
index 0000000..d3acb2f
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/egrad/h2o_sym/egrad.log
@@ -0,0 +1,811 @@
+
+ egrad (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:18:44.173 
+
+
+
+
+                               e g r a d
+
+                             TURBOMOLE GmbH
+
+
+             integral direct evaluation of excited state
+                     and polarizability gradients
+                 and first-order nonadiabatic couplings
+
+
+
+          references (see also programs escf, dscf and ridft) 
+
+          review 
+          F. Furche and D. Rappoport,  
+          "Density functional methods for excited states: 
+          equilibrium structure and electronic spectra",
+          ch. III of "Computational Photochemistry", ed. by 
+          M. Olivucci, vol. 16 of "Theoretical and Computational 
+          Chemistry", Elsevier, Amsterdam, 2005.
+
+          nonorthonormal Krylov space methods 
+          F. Furche, B. T. Krull, B. D. Nguyen, J. Kwon, 
+          J. Chem. Phys. 144 (2016), 174105.
+
+          RI-J method 
+          D. Rappoport and F. Furche, 
+          J. Chem. Phys. 122 (2005), 064105.
+
+          Lagrangian method, implementation, benchmarks 
+          F. Furche and R. Ahlrichs,
+          J. Chem. Phys. 117 (2002), 7433;
+          J. Chem. Phys. 121 (2004), 12772 (E).
+
+          Polarizability derivatives, Raman intensities 
+          D. Rappoport and F. Furche, 
+          J. Chem. Phys. 126 (2007), 201104.
+
+          First-order nonadiabatic couplings 
+          R. Send and F. Furche, 
+          J. Chem. Phys. 132 (2010), 044107.
+                                     
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.72557892    o      8.000     0
+          1.41713421    0.00000000    0.36278946    h      1.000     0
+         -1.41713421    0.00000000    0.36278946    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000   -0.60378908
+       center of nuclear charge:    0.00000000    0.00000000   -0.50790524
+
+   *************************************************************************
+   ridft_escf                                                               
+   *************************************************************************
+
+
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+ residuum convergence criterium   :  0.10E-04
+
+
+ integral neglect threshold       :  0.33E-10
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+ RPA SINGLET-EXCITATION-CALCULATION 
+
+            FOUND DFT-FLAG !
+
+ 
+             FOUND RI-J FLAG !
+ 
+  
+ AUXILIARY BASIS SET information:
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     39     37   def-SV(P)   [6s3p3d1f|8s3p3d1f]
+    h        2     10      5   def-SV(P)   [2s1p|4s2p]
+   ---------------------------------------------------------------------------
+   total:    3     59     47
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   21
+   total number of contracted shells         :   19
+   total number of cartesian basis functions :   53
+   total number of SCF-basis functions       :   47
+
+
+ symmetry group of the molecule :   c2v
+
+ the group has the following generators :
+   c2(z)
+   mirror plane sigma(xz)
+
+    4 symmetry operations found
+
+ there are 4 real representations :   a1   a2   b1   b2  
+
+ maximum number of shells which are related by symmetry :  2
+
+ IRREP of excited state :   a1  
+ 
+
+ determining totally symmetric integral contributions 
+    - equivalent to irreducible tensor elements - 
+ which can be formed within each triple of representations :
+
+             representation triple      contributions
+
+              a1    a1    a1              1
+              a2    a2    a1              1
+              b1    b1    a1              1
+              b2    b2    a1              1
+
+    mo occupation :
+   irrep   mo's   occupied
+    a1       9        3
+    a2       1        0
+    b1       5        1
+    b2       3        1
+ 
+ number of basis functions   :    18
+ number of occupied orbitals :     5
+ 
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     2
+ partition function    : becke
+ partition sharpness   :                     3
+  
+  
+           ----------------------
+               RI - INFORMATION
+           ----------------------
+
+ biggest AO integral is expected to be     4.776656448
+
+ Threshold for integral neglect (rithr2):   0.33E-10
+ Threshold for integral neglect (rithr1):   0.33E-10
+
+ Contributions to RI integral batches: 
+  neglected integral batches:                    16
+  direct contribution:                            0
+  memory contribution:                    39
+ Core memory available (ricore)            500 MiB
+ Core memory needed for (P|Q) and Cholesky 1 MiB
+ Core memory used for integrals            1 MiB
+  
+ ****************************************
+ Memory allocated for RIDFT 1 MiB
+ ****************************************
+                                            
+  MOs are in ASCII format !
+
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+ preparing DFT   numerical integration ....
+          Overall gridpoints after grid construction =          1098
+
+ Calculating ground state density on molecular grid
+
+ Integral of ground state density: N =   9.999336695690088    
+
+
+
+ number of non-frozen orbitals          :    18
+ number of non-frozen occupied orbitals :     5
+
+
+
+                        -------------------
+                         excitation vector 
+                        -------------------
+
+
+ dimension of super-tensorspace: 1
+
+          IRREP   tensor space dimension   number of roots
+
+           a1               24                   3
+
+ maximum number of Davidson iterations set to   35
+
+
+ machine precision:  2.22D-16
+
+
+ logfile sing_a1   will be constructed
+
+
+                       Nonorthonormal Krylov Space Iteration
+
+
+ total number of roots to be determined: 3
+
+
+ maximum core memory set to          500 MB,
+ corresponding to   151353 vectors in CAO basis
+
+
+ maximum number of simultaneously treated vectors (including degeneracy):        6
+
+
+ Iteration IRREP Converged      Max. Euclidean
+                 roots          residual norm
+
+    1       a1       0        1.939690916493864D-01
+ 
+    2       a1       0        2.980248193796169D-02
+ 
+    3       a1       0        1.306174998529588D-03
+ 
+    4       a1       3        7.306197245305287D-06
+ 
+
+ converged!
+
+
+ Switching to fine grid
+
+ preparing DFT   numerical integration ....
+          Overall gridpoints after grid construction =          3891
+
+ Calculating ground state density on molecular grid
+
+ Integral of ground state density: N =   9.999998376409447    
+
+
+
+ Iteration IRREP Converged      Max. Euclidean
+                 roots          residual norm
+
+    5       a1       0        2.319401871552961D-04
+ 
+
+ NOTE: Residual norms are larger than 1.00D-05 due to mgrid option!
+
+ Eigenpairs written on logfile sing_a1  
+
+
+
+ IRREP   Vector     Eigenvalue           Euclidean residual norm
+
+  a1        1    1.269529911945098D-01    1.435476517396013D-04
+            2    4.033097284828305D-01    2.319401871552961D-04
+            3    8.990615877289541D-01    1.825065158750371D-04
+
+
+
+
+
+
+                    Selection rules for point group c2v 
+
+
+ Subduction with respect to c2v :
+
+    Polar vector representation: a1, b1, b2                  
+
+    Axial vector representation: a2, b1, b2                  
+
+    Symmetric second rank tensor representation: a1, a2, b1, b2              
+
+
+
+
+                            Ground state
+
+
+ Total energy:                           -76.34300618247001    
+
+ Charge:
+
+               elec          nuc         total
+
+           -10.000000    10.000000    -0.000000
+
+
+ Electric dipole moment:
+
+               elec          nuc         total   
+
+    x        0.000000     0.000000     0.000000    Norm:              0.833024
+    y        0.000000     0.000000     0.000000
+    z        5.912076    -5.079052     0.833024    Norm / debye:      2.117351
+
+
+ Electric quadrupole moment:
+
+               elec          nuc         total   
+
+   xx       -7.255308     4.016539    -3.238769
+   yy       -5.263827     0.000000    -5.263827    1/3*trace:        -4.613667
+   zz       -9.813356     4.474951    -5.338406
+   xy        0.000000     0.000000     0.000000
+   xz        0.000000     0.000000     0.000000    Anisotropy:        2.063359
+   yz        0.000000     0.000000     0.000000
+
+
+
+ ==============================================================================
+
+                              I R R E P   a1  
+
+ ==============================================================================
+
+
+ Excitation is electric dipole allowed
+
+ Excitation is magnetic dipole forbidden
+
+ Excitation is electric quadrupole allowed
+
+
+
+
+                         1 singlet a1 excitation
+
+
+ Total energy:                           -75.98670154989486    
+
+ Excitation energy:                      0.3563046325751461    
+
+ Excitation energy / eV:                  9.695546514208587    
+
+ Excitation energy / nm:                  127.8775196682028    
+
+ Excitation energy / cm^(-1):             78199.82765112937    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1689002024191568    
+
+    length representation:               0.7846609560737540E-01
+
+    mixed representation:                0.1151214116970714    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        3 a1             -8.44           4 a1              0.92       99.2
+ 
+
+ Change of electron number:
+
+            -0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.843238
+    y        0.000000
+    z        0.843238        Norm / debye:          2.143312
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.574746
+    y        0.000000
+    z        0.574746        Norm / debye:          1.460870
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000000
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.558280
+   yy        0.090691        1/3*trace:             0.145317
+   zz       -0.213020
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.672973
+   yz        0.000000
+
+
+
+
+                         2 singlet a1 excitation
+
+
+ Total energy:                           -75.70793947063351    
+
+ Excitation energy:                      0.6350667118365050    
+
+ Excitation energy / eV:                  17.28105189016237    
+
+ Excitation energy / nm:                  71.74577380735093    
+
+ Excitation energy / cm^(-1):             139381.0320501802    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1206675243515526    
+
+    length representation:               0.1188028214929186    
+
+    mixed representation:                0.1197315428595569    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b1            -13.01           2 b1              3.09       96.1
+ 
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.533865
+    y        0.000000
+    z        0.533865        Norm / debye:          1.356959
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.529724
+    y        0.000000
+    z        0.529724        Norm / debye:          1.346433
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000000
+
+
+ Electric quadrupole transition moment:
+
+   xx        1.819326
+   yy        0.168271        1/3*trace:             0.667268
+   zz        0.014207
+   xy        0.000000
+   xz        0.000000        Anisotropy:            1.733230
+   yz        0.000000
+
+
+
+
+                         3 singlet a1 excitation
+
+
+ Total energy:                           -75.39481760010416    
+
+ Excitation energy:                      0.9481885823658467    
+
+ Excitation energy / eV:                  25.80153515862773    
+
+ Excitation energy / nm:                  48.05304926401228    
+
+ Excitation energy / cm^(-1):             208103.3389487008    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.3576166987678396E-02
+
+    length representation:               0.5705805333778516E-02
+
+    mixed representation:                0.4517179725534289E-02
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        3 a1             -8.44           5 a1             17.22       75.2
+        2 a1            -24.72           4 a1              0.92       22.4
+ 
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.075215
+    y        0.000000
+    z       -0.075215        Norm / debye:          0.191180
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.095007
+    y        0.000000
+    z       -0.095007        Norm / debye:          0.241486
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000000
+
+
+ Electric quadrupole transition moment:
+
+   xx       -0.044793
+   yy       -0.151784        1/3*trace:            -0.205741
+   zz       -0.420645
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.335409
+   yz        0.000000
+
+ SUMMARY OF EXCITATION ENERGIES AND DIPOLE OSCILLATOR STRENGTHS (velocity/length):
+
+ -----------------------------------------------------------------------------------------------
+ |    Exc.   | energy (Eh) | energy (eV) | energy (cm-1) | energy (nm) | Osc.(vel) | Osc.(len) |
+ -----------------------------------------------------------------------------------------------
+ |     1 a1  |    0.356305 |     9.69554 |     78199.828 |     127.878 |   0.16890 |   0.07847 |
+ |     2 a1  |    0.635067 |    17.28105 |    139381.032 |      71.746 |   0.12067 |   0.11880 |
+ |     3 a1  |    0.948189 |    25.80153 |    208103.339 |      48.053 |   0.00358 |   0.00571 |
+ -----------------------------------------------------------------------------------------------
+ Transitions are magnetic dipole forbidden in irrep a1  
+
+
+
+          IRREP   tensor space dimension   number of roots
+
+           a1               24                   3
+ 
+
+ Data group $exopt missing or empty
+ Default state chosen:   3
+
+ 
+
+ Excited state no.    3 chosen for optimization
+
+
+          IRREP   tensor space dimension   number of roots
+
+           a1               24                   1
+
+                       ----------------------
+                        CPKS right-hand side 
+                       ----------------------
+
+
+          IRREP   tensor space dimension   number of roots
+
+           a1               24                   1
+
+                          ----------------
+                           CPKS equations 
+                          ----------------
+
+
+ logfile dipl_a1   will be constructed
+
+ Switching to coarse grid
+
+ preparing DFT   numerical integration ....
+          Overall gridpoints after grid construction =          1098
+
+
+                       Nonorthonormal Krylov Space Iteration
+
+
+ total number of roots to be determined: 1
+
+
+ maximum core memory set to          500 MB,
+ corresponding to   151353 vectors in CAO basis
+
+
+ maximum number of simultaneously treated vectors (including degeneracy):        1
+
+
+ Iteration IRREP Converged      Max. Euclidean
+                 roots          residual norm
+
+    1       a1       0        1.184607663538645D-01
+ 
+    2       a1       0        9.418872154697264D-03
+ 
+    3       a1       0        8.558064401716414D-04
+ 
+    4       a1       0        5.410901863758168D-05
+ 
+    5       a1       1        1.400640266278741D-06
+ 
+
+ converged!
+
+
+ Switching to fine grid
+
+ preparing DFT   numerical integration ....
+          Overall gridpoints after grid construction =          3891
+
+ Iteration IRREP Converged      Max. Euclidean
+                 roots          residual norm
+
+    6       a1       0        4.718628404915467D-05
+ 
+
+ NOTE: Residual norms are larger than 1.00D-05 due to mgrid option!
+
+ Eigenpairs written on logfile dipl_a1  
+
+
+
+ IRREP   Vector     Frequency            Euclidean residual norm
+
+  a1        1    0.000000000000000D+00    4.718628404915467D-05
+
+
+
+                          -------------------
+                           relaxed densities 
+                          -------------------
+
+
+    ----------------------------------------
+     S+T+V CONTRIBUTIONS TO ENERGY GRADIENT 
+    ----------------------------------------
+
+ 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-10
+
+
+    -----------------------------------------------
+     TWO ELECTRON CONTRIBUTIONS TO ENERGY GRADIENT 
+    -----------------------------------------------
+
+ setting up bound for integral derivative estimation
+
+ increment for numerical differentiation : 0.00050000
+
+ biggest AO integral is expected to be     4.776656448
+ biggest cartesian 1st derivative AO integral is expected to be     8.648821438
+ Integrated ground state density     :   9.999998376409447    
+
+
+          ------------------------------------------------
+           cartesian gradient of the energy (hartree/bohr)
+          ------------------------------------------------
+
+  ATOM      1 o           2 h           3 h 
+dE/dx  0.0000000D+00 -0.3672901D+00  0.3672901D+00
+dE/dy  0.0000000D+00  0.0000000D+00  0.0000000D+00
+dE/dz  0.1311139D+00 -0.6555727D-01 -0.6555727D-01
+ 
+ resulting FORCE  (fx,fy,fz) = (0.000D+00,0.000D+00,-.642D-06)
+ resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00)
+
+
+ **********************************************************************
+  |maximum component of gradient| : 0.36729006      (atom  2 h )       
+   gradient norm                  : 0.54368220    
+ **********************************************************************
+
+ exx =      -1.040999 eyy =       0.000000 ezz =      -0.142700
+ eyz =       0.000000 exz =       0.000000 exy =       0.000000
+
+
+  : data group $grad  is missing 
+
+   ***  cartesian gradients written onto   ***
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc           gs,e       ->  gs,tot          excit     ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+          10.000000     -10.000000      -0.000000       0.000000      -0.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x       0.000000       0.000000       0.000000       0.000000       0.000000
+   y       0.000000       0.000000       0.000000       0.000000       0.000000
+   z      -5.079052       5.912076       0.833024      -0.840749      -0.007725
+ 
+   | dipole moment | =     0.0077 a.u. =     0.0196 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx       4.016539      -7.255308      -3.238769      -1.781190      -5.019959
+  yy       0.000000      -5.263827      -5.263827      -0.850431      -6.114257
+  zz       4.474951      -9.813356      -5.338406       0.159517      -5.178888
+  xy       0.000000       0.000000       0.000000       0.000000       0.000000
+  xz       0.000000      -0.000000      -0.000000       0.000000      -0.000000
+  yz       0.000000       0.000000       0.000000       0.000000       0.000000
+ 
+     1/3  trace=      -5.437702
+     anisotropy=       1.024125
+ 
+ ==============================================================================
+ 
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.24 seconds
+         total wall-time :   2.38 seconds
+    ------------------------------------------------------------------------
+
+   ****  egrad : all done  ****
+
+
+    2023-01-25 00:18:46.480 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/egrad/h2o_sym/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/egrad/h2o_sym/ref_output.json
new file mode 100644
index 0000000..b51ef70
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/egrad/h2o_sym/ref_output.json
@@ -0,0 +1,437 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "EgradOutput",
+  "@version": "1.3.0",
+  "gradients": [
+    [
+      0.0,
+      0.0,
+      0.1311139
+    ],
+    [
+      -0.3672901,
+      0.0,
+      -0.06555727
+    ],
+    [
+      0.3672901,
+      0.0,
+      -0.06555727
+    ]
+  ],
+  "dielectric": [
+    [
+      -1.040999,
+      0.0,
+      0.0
+    ],
+    [
+      0.0,
+      0.0,
+      0.0
+    ],
+    [
+      0.0,
+      0.0,
+      -0.1427
+    ]
+  ],
+  "dft": {
+    "@module": "turbomoleio.output.data",
+    "@class": "DFTData",
+    "@version": "1.3.0",
+    "functional": {
+      "@module": "turbomoleio.output.data",
+      "@class": "FunctionalData",
+      "@version": "1.3.0",
+      "msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+      "name": "b-p",
+      "func_type": "GGA",
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+    "number_scf_aux_basis_func": 47
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+      "string": "2023-01-25 00:18:46.480000"
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+  "ex_state": 3
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/egrad/h2o_sym/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/egrad/h2o_sym/ref_parser.json
new file mode 100644
index 0000000..c9c2c36
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/egrad/h2o_sym/ref_parser.json
@@ -0,0 +1,442 @@
+{
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+  "header": {
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+    "host": "frontal3",
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+    "tm_build": null,
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+  "scf_iterations": null,
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+            },
+            "virt_orb": {
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+            },
+            "coeff": 75.2
+          },
+          {
+            "occ_orb": {
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+              "irrep": "a1",
+              "energy": -24.72,
+              "spin": null
+            },
+            "virt_orb": {
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+            },
+            "coeff": 22.4
+          }
+        ],
+        "moments_columns": [
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+            "electric_quadrupole": {
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+              "anisotropy": 0.335409,
+              "moment": [
+                [
+                  -0.044793,
+                  0.0,
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+                ],
+                [
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+                ],
+                [
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+                  -0.420645
+                ]
+              ]
+            }
+          }
+        ]
+      }
+    ]
+  },
+  "rdgrad_memory": null,
+  "gradient": {
+    "gradients": [
+      [
+        0.0,
+        0.0,
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+      ],
+      [
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+      [
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+    ],
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+      [
+        -1.040999,
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+        0.0
+      ],
+      [
+        0.0,
+        0.0,
+        0.0
+      ],
+      [
+        0.0,
+        0.0,
+        -0.1427
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+    ]
+  },
+  "egrad_excited_state": {
+    "index": 3,
+    "default": true
+  },
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/egrad/h3cbr_nosym/egrad.log b/turbomoleio/testfiles/outputs/TM_v7.6/egrad/h3cbr_nosym/egrad.log
new file mode 100644
index 0000000..432ded1
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/egrad/h3cbr_nosym/egrad.log
@@ -0,0 +1,1349 @@
+
+ egrad (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:18:51.113 
+
+
+
+
+                               e g r a d
+
+                             TURBOMOLE GmbH
+
+
+             integral direct evaluation of excited state
+                     and polarizability gradients
+                 and first-order nonadiabatic couplings
+
+
+
+          references (see also programs escf, dscf and ridft) 
+
+          review 
+          F. Furche and D. Rappoport,  
+          "Density functional methods for excited states: 
+          equilibrium structure and electronic spectra",
+          ch. III of "Computational Photochemistry", ed. by 
+          M. Olivucci, vol. 16 of "Theoretical and Computational 
+          Chemistry", Elsevier, Amsterdam, 2005.
+
+          nonorthonormal Krylov space methods 
+          F. Furche, B. T. Krull, B. D. Nguyen, J. Kwon, 
+          J. Chem. Phys. 144 (2016), 174105.
+
+          RI-J method 
+          D. Rappoport and F. Furche, 
+          J. Chem. Phys. 122 (2005), 064105.
+
+          Lagrangian method, implementation, benchmarks 
+          F. Furche and R. Ahlrichs,
+          J. Chem. Phys. 117 (2002), 7433;
+          J. Chem. Phys. 121 (2004), 12772 (E).
+
+          Polarizability derivatives, Raman intensities 
+          D. Rappoport and F. Furche, 
+          J. Chem. Phys. 126 (2007), 201104.
+
+          First-order nonadiabatic couplings 
+          R. Send and F. Furche, 
+          J. Chem. Phys. 132 (2010), 044107.
+                                     
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -3.04112594    c      6.000     0
+          0.97212284    1.68376616   -3.67601852    h      1.000     0
+          0.97212284   -1.68376616   -3.67601852    h      1.000     0
+         -1.94424569    0.00000000   -3.67601852    h      1.000     0
+          0.00000000    0.00000000    0.59622031    br    35.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000    0.00000000
+       center of nuclear charge:    0.00000000    0.00000000   -0.19107046
+
+   *************************************************************************
+   dscf_escf                                                                
+   *************************************************************************
+
+
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    c        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        3      4      2   def-SV(P)   [2s|4s]
+    br       1     74     32   def-SV(P)   [5s4p3d|14s10p6d]
+   ---------------------------------------------------------------------------
+   total:    5    110     52
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   46
+   total number of contracted shells         :   24
+   total number of cartesian basis functions :   56
+   total number of SCF-basis functions       :   52
+
+
+ residuum convergence criterium   :  0.10E-04
+
+
+ integral neglect threshold       :  0.33E-10
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+ RPA SINGLET-EXCITATION-CALCULATION 
+
+            FOUND DFT-FLAG !
+
+
+ symmetry group of the molecule :   c1 
+
+ the group has the following generators :
+   c1(z)
+
+    1 symmetry operations found
+
+ there are 1 real representations :   a   
+
+ maximum number of shells which are related by symmetry :  1
+
+ IRREP of excited state :   a   
+ 
+
+ determining totally symmetric integral contributions 
+    - equivalent to irreducible tensor elements - 
+ which can be formed within each triple of representations :
+
+             representation triple      contributions
+
+              a     a     a               1
+
+    mo occupation :
+   irrep   mo's   occupied
+    a       52       22
+ 
+ number of basis functions   :    52
+ number of occupied orbitals :    22
+ 
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     5
+ partition function    : becke
+ partition sharpness   :                     3
+  
+
+ biggest AO integral is expected to be    21.668154127
+  MOs are in ASCII format !
+
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+ preparing DFT   numerical integration ....
+          Overall gridpoints after grid construction =          7239
+
+ Calculating ground state density on molecular grid
+
+ Integral of ground state density: N =   43.99958460687699    
+
+
+
+ number of non-frozen orbitals          :    52
+ number of non-frozen occupied orbitals :    22
+
+
+
+                        -------------------
+                         excitation vector 
+                        -------------------
+
+
+ dimension of super-tensorspace: 1
+
+          IRREP   tensor space dimension   number of roots
+
+           a               660                  10
+
+ maximum number of Davidson iterations set to   35
+
+
+ machine precision:  2.22D-16
+
+
+ logfile sing_a    will be constructed
+
+
+                       Nonorthonormal Krylov Space Iteration
+
+
+ total number of roots to be determined: 10
+
+
+ maximum core memory set to          500 MB,
+ corresponding to    19574 vectors in CAO basis
+
+
+ maximum number of simultaneously treated vectors (including degeneracy):       18
+
+
+ Iteration IRREP Converged      Max. Euclidean
+                 roots          residual norm
+
+    1       a        0        1.104386619886686D-01
+ 
+    2       a        0        1.902291898698895D-02
+ 
+    3       a        1        1.947444159125122D-03
+ 
+    4       a        3        3.571762018184652D-04
+ 
+    5       a        7        4.812820204236434D-05
+ 
+    6       a       10        8.137193887116020D-06
+ 
+
+ converged!
+
+
+ Switching to fine grid
+
+ preparing DFT   numerical integration ....
+          Overall gridpoints after grid construction =         26176
+
+ Calculating ground state density on molecular grid
+
+ Integral of ground state density: N =   43.99999821247488    
+
+
+
+ Iteration IRREP Converged      Max. Euclidean
+                 roots          residual norm
+
+    7       a        0        6.542429715608330D-05
+ 
+
+ NOTE: Residual norms are larger than 1.00D-05 due to mgrid option!
+
+ Eigenpairs written on logfile sing_a   
+
+
+
+ IRREP   Vector     Eigenvalue           Euclidean residual norm
+
+  a         1    5.269336246055234D-02    2.645478730425349D-05
+            2    5.270288009901038D-02    2.216277891016276D-05
+            3    8.897711088151687D-02    5.991406726155704D-05
+            4    8.898823387628767D-02    3.602868681480302D-05
+            5    1.143532453863001D-01    3.563924925936307D-05
+            6    1.153715401869876D-01    6.214614830637916D-05
+            7    1.153764242650014D-01    2.181209067902979D-05
+            8    1.167699081899149D-01    5.751062360370067D-05
+            9    1.509435187985302D-01    5.321605818187117D-05
+           10    1.509626845321396D-01    6.542429715608330D-05
+
+
+
+
+
+
+                    Selection rules for point group c1  
+
+
+ Subduction with respect to c1  :
+
+    Polar vector representation: a                           
+
+    Axial vector representation: a                           
+
+    Symmetric second rank tensor representation: a                           
+
+
+
+
+                            Ground state
+
+
+ Total energy:                           -2614.005271607000    
+
+ Charge:
+
+               elec          nuc         total
+
+           -44.000000    44.000000    -0.000000
+
+
+ Electric dipole moment:
+
+               elec          nuc         total   
+
+    x        0.000330     0.000000     0.000330    Norm:              0.683946
+    y        0.000000     0.000000     0.000000
+    z        7.723155    -8.407100    -0.683946    Norm / debye:      1.738430
+
+
+ Electric quadrupole moment:
+
+               elec          nuc         total   
+
+   xx      -24.580334     5.670137   -18.910197
+   yy      -24.579829     5.670137   -18.909692    1/3*trace:       -17.982284
+   zz     -124.598736   108.471772   -16.126964
+   xy        0.000000     0.000000     0.000000
+   xz       -0.000361     0.000000    -0.000361    Anisotropy:        2.782981
+   yz        0.000000     0.000000     0.000000
+
+
+
+ ==============================================================================
+
+                              I R R E P   a   
+
+ ==============================================================================
+
+
+ Excitation is electric dipole allowed
+
+ Excitation is magnetic dipole allowed
+
+ Excitation is electric quadrupole allowed
+
+
+
+
+                         1 singlet a excitation
+
+
+ Total energy:                           -2613.775721258578    
+
+ Excitation energy:                      0.2295503484217620    
+
+ Excitation energy / eV:                  6.246385471866101    
+
+ Excitation energy / nm:                  198.4895817987809    
+
+ Excitation energy / cm^(-1):             50380.47794692255    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1874376708800732E-03
+
+    length representation:               0.7973690669882280E-05
+
+    mixed representation:                0.3862082055225426E-04
+
+
+ Rotatory strength:
+
+    velocity representation:             0.3443918222886711E-15
+
+    velocity rep. / 10^(-40)erg*cm^3:    0.2224937045077348E-10
+
+    length representation:              -0.4217176920994932E-15
+
+    length rep. / 10^(-40)erg*cm^3:     -0.2724499407335523E-10
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       22 a              -6.50          23 a              -0.66       99.6
+ 
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x       -0.034997        Norm:                  0.034997
+    y        0.000000
+    z       -0.000188        Norm / debye:          0.088955
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.007213        Norm:                  0.007218
+    y       -0.000000
+    z       -0.000285        Norm / debye:          0.018347
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.001695
+    y        0.001695
+    z       -0.000000        Norm / Bohr mag.:      0.464440
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.091857
+   yy       -0.091224        1/3*trace:             0.000528
+   zz        0.000951
+   xy        0.000000
+   xz       -0.068729        Anisotropy:            0.198269
+   yz        0.000000
+
+
+
+
+                         2 singlet a excitation
+
+
+ Total energy:                           -2613.775700528467    
+
+ Excitation energy:                      0.2295710785334476    
+
+ Excitation energy / eV:                  6.246949567147826    
+
+ Excitation energy / nm:                  198.4716583250342    
+
+ Excitation energy / cm^(-1):             50385.02768052912    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1866474457253048E-03
+
+    length representation:               0.8181619354680342E-05
+
+    mixed representation:                0.3907784992099492E-04
+
+
+ Rotatory strength:
+
+    velocity representation:            -0.1027297157898285E-14
+
+    velocity rep. / 10^(-40)erg*cm^3:   -0.6636834428068115E-10
+
+    length representation:              -0.1092918310414970E-14
+
+    length rep. / 10^(-40)erg*cm^3:     -0.7060778679138806E-10
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       21 a              -6.50          23 a              -0.66       99.6
+ 
+
+ Change of electron number:
+
+            -0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.034922
+    y        0.034922
+    z        0.000000        Norm / debye:          0.088763
+
+
+ Electric transition dipole moment (length rep.):
+
+    x       -0.000000        Norm:                  0.007312
+    y       -0.007312
+    z        0.000000        Norm / debye:          0.018584
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.001693        Norm:                  0.001693
+    y       -0.000000
+    z        0.000000        Norm / Bohr mag.:      0.463986
+
+
+ Electric quadrupole transition moment:
+
+   xx       -0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.091425
+   xz        0.000000        Anisotropy:            0.198657
+   yz        0.069255
+
+
+
+
+                         3 singlet a excitation
+
+
+ Total energy:                           -2613.706981293913    
+
+ Excitation energy:                      0.2982903130869604    
+
+ Excitation energy / eV:                  8.116895883082616    
+
+ Excitation energy / nm:                  152.7483483740115    
+
+ Excitation energy / cm^(-1):             65467.15630614802    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1073027892341213E-03
+
+    length representation:               0.7777246408912506E-05
+
+    mixed representation:                0.2888502825444619E-04
+
+
+ Rotatory strength:
+
+    velocity representation:             0.8229512014034795E-15
+
+    velocity rep. / 10^(-40)erg*cm^3:    0.5316661127797466E-10
+
+    length representation:               0.1138403339045834E-14
+
+    length rep. / 10^(-40)erg*cm^3:      0.7354633871531807E-10
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       22 a              -6.50          24 a               1.60       99.8
+ 
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x       -0.023222        Norm:                  0.023229
+    y       -0.000000
+    z       -0.000562        Norm / debye:          0.059043
+
+
+ Electric transition dipole moment (length rep.):
+
+    x       -0.006253        Norm:                  0.006254
+    y       -0.000000
+    z       -0.000061        Norm / debye:          0.015896
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.002314
+    y       -0.002314
+    z        0.000000        Norm / Bohr mag.:      0.634145
+
+
+ Electric quadrupole transition moment:
+
+   xx       -0.292201
+   yy        0.291387        1/3*trace:            -0.000338
+   zz       -0.000200
+   xy        0.000000
+   xz       -1.084304        Anisotropy:            1.944884
+   yz       -0.000000
+
+
+
+
+                         4 singlet a excitation
+
+
+ Total energy:                           -2613.706962649916    
+
+ Excitation energy:                      0.2983089570835707    
+
+ Excitation energy / eV:                  8.117403212260571    
+
+ Excitation energy / nm:                  152.7388017626152    
+
+ Excitation energy / cm^(-1):             65471.24819041884    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1075867217524565E-03
+
+    length representation:               0.7954267519213227E-05
+
+    mixed representation:                0.2925360774903150E-04
+
+
+ Rotatory strength:
+
+    velocity representation:            -0.3361349873813562E-14
+
+    velocity rep. / 10^(-40)erg*cm^3:   -0.2171593914748967E-09
+
+    length representation:              -0.3198724574684410E-14
+
+    length rep. / 10^(-40)erg*cm^3:     -0.2066530138816464E-09
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       21 a              -6.50          24 a               1.60       99.8
+ 
+
+ Change of electron number:
+
+            -0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.023259
+    y       -0.023259
+    z       -0.000000        Norm / debye:          0.059119
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.006324
+    y       -0.006324
+    z       -0.000000        Norm / debye:          0.016075
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.002316        Norm:                  0.002316
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.634699
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy       -0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.291982
+   xz        0.000000        Anisotropy:            1.945663
+   yz       -1.084719
+
+
+
+
+                         5 singlet a excitation
+
+
+ Total energy:                           -2613.667110040014    
+
+ Excitation energy:                      0.3381615669858125    
+
+ Excitation energy / eV:                  9.201848368718936    
+
+ Excitation energy / nm:                  134.7384123693501    
+
+ Excitation energy / cm^(-1):             74217.88503114450    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.8533283871364345E-06
+
+    length representation:               0.3451235507532225E-06
+
+    mixed representation:                0.5426819721780398E-06
+
+
+ Rotatory strength:
+
+    velocity representation:             0.4091426574037228E-14
+
+    velocity rep. / 10^(-40)erg*cm^3:    0.2643258626553275E-09
+
+    length representation:               0.3915471215385321E-14
+
+    length rep. / 10^(-40)erg*cm^3:      0.2529582990139252E-09
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       22 a              -6.50          25 a               2.71       51.1
+       21 a              -6.50          26 a               2.71       48.9
+ 
+
+ Change of electron number:
+
+            -0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x       -0.000000        Norm:                  0.001946
+    y       -0.001946
+    z        0.000000        Norm / debye:          0.004945
+
+
+ Electric transition dipole moment (length rep.):
+
+    x       -0.000000        Norm:                  0.001237
+    y       -0.001237
+    z        0.000000        Norm / debye:          0.003145
+
+
+ Magnetic transition dipole moment / i:
+
+    x       -0.000026        Norm:                  0.001177
+    y        0.000000
+    z        0.001177        Norm / Bohr mag.:      0.322678
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy       -0.000000        1/3*trace:            -0.000000
+   zz       -0.000000
+   xy       -0.000342
+   xz        0.000000        Anisotropy:            0.021206
+   yz        0.012238
+
+
+
+
+                         6 singlet a excitation
+
+
+ Total energy:                           -2613.665607743472    
+
+ Excitation energy:                      0.3396638635283236    
+
+ Excitation energy / eV:                  9.242727955102028    
+
+ Excitation energy / nm:                  134.1424789399200    
+
+ Excitation energy / cm^(-1):             74547.60101001403    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.5018095102488236E-02
+
+    length representation:               0.2845517535934603E-02
+
+    mixed representation:                0.3778753045384154E-02
+
+
+ Rotatory strength:
+
+    velocity representation:            -0.4824862741497650E-15
+
+    velocity rep. / 10^(-40)erg*cm^3:   -0.3117093715998118E-10
+
+    length representation:               0.2242401648677876E-16
+
+    length rep. / 10^(-40)erg*cm^3:      0.1448699468219065E-11
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       22 a              -6.50          26 a               2.71       50.3
+       21 a              -6.50          25 a               2.71       49.5
+ 
+
+ Change of electron number:
+
+            -0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.148854        Norm:                  0.148864
+    y        0.000000
+    z        0.001771        Norm / debye:          0.378378
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.112087        Norm:                  0.112099
+    y        0.000000
+    z        0.001634        Norm / debye:          0.284929
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.002253
+    y       -0.002253
+    z        0.000000        Norm / Bohr mag.:      0.617611
+
+
+ Electric quadrupole transition moment:
+
+   xx       -0.057449
+   yy        0.056006        1/3*trace:            -0.002577
+   zz       -0.006287
+   xy        0.000000
+   xz       -1.101749        Anisotropy:            1.910822
+   yz       -0.000000
+
+
+
+
+                         7 singlet a excitation
+
+
+ Total energy:                           -2613.665600553972    
+
+ Excitation energy:                      0.3396710530277807    
+
+ Excitation energy / eV:                  9.242923591420018    
+
+ Excitation energy / nm:                  134.1396396715428    
+
+ Excitation energy / cm^(-1):             74549.17892275228    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.4993404807574566E-02
+
+    length representation:               0.2815298074725997E-02
+
+    mixed representation:                0.3749389675812880E-02
+
+
+ Rotatory strength:
+
+    velocity representation:             0.2271534556007381E-15
+
+    velocity rep. / 10^(-40)erg*cm^3:    0.1467520729513095E-10
+
+    length representation:              -0.1914477435208092E-15
+
+    length rep. / 10^(-40)erg*cm^3:     -0.1236844632155271E-10
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       21 a              -6.50          26 a               2.71       51.0
+       22 a              -6.50          25 a               2.71       48.8
+ 
+
+ Change of electron number:
+
+            -0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.148496
+    y       -0.148496
+    z       -0.000000        Norm / debye:          0.377442
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.111501
+    y       -0.111501
+    z       -0.000000        Norm / debye:          0.283409
+
+
+ Magnetic transition dipole moment / i:
+
+    x       -0.002254        Norm:                  0.002254
+    y       -0.000000
+    z       -0.000013        Norm / Bohr mag.:      0.617649
+
+
+ Electric quadrupole transition moment:
+
+   xx       -0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy       -0.056153
+   xz       -0.000000        Anisotropy:            1.906516
+   yz        1.099294
+
+
+
+
+                         8 singlet a excitation
+
+
+ Total energy:                           -2613.663555484773    
+
+ Excitation energy:                      0.3417161222270833    
+
+ Excitation energy / eV:                  9.298572779597306    
+
+ Excitation energy / nm:                  133.3368538863421    
+
+ Excitation energy / cm^(-1):             74998.01973002516    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.3548900870746251E-01
+
+    length representation:               0.3127875409605586E-01
+
+    mixed representation:                0.3331743494423607E-01
+
+
+ Rotatory strength:
+
+    velocity representation:            -0.3734965632042972E-14
+
+    velocity rep. / 10^(-40)erg*cm^3:   -0.2412967689417897E-09
+
+    length representation:              -0.3507404109756671E-14
+
+    length rep. / 10^(-40)erg*cm^3:     -0.2265951985733564E-09
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       21 a              -6.50          25 a               2.71       48.9
+       22 a              -6.50          26 a               2.71       48.1
+ 
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000598        Norm:                  0.394693
+    y        0.000000
+    z       -0.394693        Norm / debye:          1.003218
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000312        Norm:                  0.370542
+    y        0.000000
+    z       -0.370542        Norm / debye:          0.941831
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000010
+    y       -0.000010
+    z        0.000000        Norm / Bohr mag.:      0.002760
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.178594
+   yy        0.178825        1/3*trace:             0.602688
+   zz        1.450645
+   xy       -0.000000
+   xz       -0.004183        Anisotropy:            1.271956
+   yz       -0.000000
+
+
+
+
+                         9 singlet a excitation
+
+
+ Total energy:                           -2613.616757104312    
+
+ Excitation energy:                      0.3885145026875190    
+
+ Excitation energy / eV:                  10.57202205042061    
+
+ Excitation energy / nm:                  117.2758091263493    
+
+ Excitation energy / cm^(-1):             85269.07699893738    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1078092605577343E-01
+
+    length representation:               0.9014111779556780E-02
+
+    mixed representation:                0.9858015649910377E-02
+
+
+ Rotatory strength:
+
+    velocity representation:            -0.1512884123499743E-14
+
+    velocity rep. / 10^(-40)erg*cm^3:   -0.9773960104263138E-10
+
+    length representation:              -0.1391349007115093E-14
+
+    length rep. / 10^(-40)erg*cm^3:     -0.8988784716168882E-10
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       19 a             -10.95          23 a              -0.66       99.7
+ 
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x       -0.000000        Norm:                  0.204019
+    y       -0.204019
+    z        0.000000        Norm / debye:          0.518568
+
+
+ Electric transition dipole moment (length rep.):
+
+    x       -0.000000        Norm:                  0.186554
+    y       -0.186554
+    z        0.000000        Norm / debye:          0.474175
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.001684        Norm:                  0.001684
+    y       -0.000000
+    z        0.000000        Norm / Bohr mag.:      0.461490
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy       -0.000000        1/3*trace:            -0.000000
+   zz       -0.000000
+   xy       -0.162467
+   xz        0.000000        Anisotropy:            1.761935
+   yz        1.004196
+
+
+
+
+                        10 singlet a excitation
+
+
+ Total energy:                           -2613.616732439692    
+
+ Excitation energy:                      0.3885391673076726    
+
+ Excitation energy / eV:                  10.57269320917099    
+
+ Excitation energy / nm:                  117.2683644115594    
+
+ Excitation energy / cm^(-1):             85274.49025733696    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1084619388674289E-01
+
+    length representation:               0.9071251670532842E-02
+
+    mixed representation:                0.9919087687389255E-02
+
+
+ Rotatory strength:
+
+    velocity representation:            -0.3759820374452775E-15
+
+    velocity rep. / 10^(-40)erg*cm^3:   -0.2429025050119997E-10
+
+    length representation:              -0.1946472499338951E-15
+
+    length rep. / 10^(-40)erg*cm^3:     -0.1257514984596075E-10
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       18 a             -10.96          23 a              -0.66       99.7
+ 
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.204509        Norm:                  0.204629
+    y       -0.000000
+    z        0.007015        Norm / debye:          0.520119
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.187017        Norm:                  0.187138
+    y       -0.000000
+    z        0.006716        Norm / debye:          0.475661
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.001681
+    y        0.001681
+    z        0.000000        Norm / Bohr mag.:      0.460837
+
+
+ Electric quadrupole transition moment:
+
+   xx       -0.166266
+   yy        0.160750        1/3*trace:            -0.008098
+   zz       -0.018779
+   xy       -0.000000
+   xz       -1.006165        Anisotropy:            1.765663
+   yz        0.000000
+
+ SUMMARY OF EXCITATION ENERGIES AND DIPOLE OSCILLATOR STRENGTHS (velocity/length):
+
+ -----------------------------------------------------------------------------------------------
+ |    Exc.   | energy (Eh) | energy (eV) | energy (cm-1) | energy (nm) | Osc.(vel) | Osc.(len) |
+ -----------------------------------------------------------------------------------------------
+ |     1 a   |    0.229550 |     6.24638 |     50380.478 |     198.490 |   0.00019 |   0.00001 |
+ |     2 a   |    0.229571 |     6.24695 |     50385.028 |     198.472 |   0.00019 |   0.00001 |
+ |     3 a   |    0.298290 |     8.11689 |     65467.156 |     152.748 |   0.00011 |   0.00001 |
+ |     4 a   |    0.298309 |     8.11740 |     65471.248 |     152.739 |   0.00011 |   0.00001 |
+ |     5 a   |    0.338162 |     9.20184 |     74217.885 |     134.738 |   0.00000 |   0.00000 |
+ |     6 a   |    0.339664 |     9.24272 |     74547.601 |     134.142 |   0.00502 |   0.00285 |
+ |     7 a   |    0.339671 |     9.24292 |     74549.179 |     134.140 |   0.00499 |   0.00282 |
+ |     8 a   |    0.341716 |     9.29857 |     74998.020 |     133.337 |   0.03549 |   0.03128 |
+ |     9 a   |    0.388515 |    10.57202 |     85269.077 |     117.276 |   0.01078 |   0.00901 |
+ |    10 a   |    0.388539 |    10.57269 |     85274.490 |     117.268 |   0.01085 |   0.00907 |
+ -----------------------------------------------------------------------------------------------
+
+
+
+          IRREP   tensor space dimension   number of roots
+
+           a               660                  10
+ 
+
+ Data group $exopt missing or empty
+ Default state chosen:  10
+
+ 
+
+ Excited state no.   10 chosen for optimization
+
+
+          IRREP   tensor space dimension   number of roots
+
+           a               660                   1
+
+                       ----------------------
+                        CPKS right-hand side 
+                       ----------------------
+
+
+          IRREP   tensor space dimension   number of roots
+
+           a               660                   1
+
+                          ----------------
+                           CPKS equations 
+                          ----------------
+
+
+ logfile dipl_a    will be constructed
+
+ Switching to coarse grid
+
+ preparing DFT   numerical integration ....
+          Overall gridpoints after grid construction =          7239
+
+
+                       Nonorthonormal Krylov Space Iteration
+
+
+ total number of roots to be determined: 1
+
+
+ maximum core memory set to          500 MB,
+ corresponding to    19574 vectors in CAO basis
+
+
+ maximum number of simultaneously treated vectors (including degeneracy):        1
+
+
+ Iteration IRREP Converged      Max. Euclidean
+                 roots          residual norm
+
+    1       a        0        9.743469059530967D-02
+ 
+    2       a        0        1.990920547140672D-02
+ 
+    3       a        0        6.996988041876034D-03
+ 
+    4       a        0        9.481661616143224D-04
+ 
+    5       a        0        1.415418661365726D-04
+ 
+    6       a        0        3.134156472262940D-05
+ 
+    7       a        1        4.261491170239483D-06
+ 
+
+ converged!
+
+
+ Switching to fine grid
+
+ preparing DFT   numerical integration ....
+          Overall gridpoints after grid construction =         26176
+
+ Iteration IRREP Converged      Max. Euclidean
+                 roots          residual norm
+
+    8       a        0        2.468073088118960D-05
+ 
+
+ NOTE: Residual norms are larger than 1.00D-05 due to mgrid option!
+
+ Eigenpairs written on logfile dipl_a   
+
+
+
+ IRREP   Vector     Frequency            Euclidean residual norm
+
+  a         1    0.000000000000000D+00    2.468073088118960D-05
+
+
+
+                          -------------------
+                           relaxed densities 
+                          -------------------
+
+
+    ----------------------------------------
+     S+T+V CONTRIBUTIONS TO ENERGY GRADIENT 
+    ----------------------------------------
+
+ 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-10
+
+
+    -----------------------------------------------
+     TWO ELECTRON CONTRIBUTIONS TO ENERGY GRADIENT 
+    -----------------------------------------------
+
+ biggest 1-particle AO density matrix element is expected to be    3.2223765705
+
+ core memory to be involved in 2e-gradient :
+   symmetry shell pair data              :         1
+   two particle density+dens. estimates  :      1596
+   derivative integrals                  :      8498
+   derivative integral bound             :       900
+   totally                               :      9396
+
+
+ setting up bound for integral derivative estimation
+
+ increment for numerical differentiation : 0.00050000
+
+ biggest AO integral is expected to be    21.668154127
+ biggest cartesian 1st derivative AO integral is expected to be    83.347447328
+
+ 2e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-06
+ outer boundary for 2e-integral derivative neglection is 0.160508E-08
+
+ Integrated ground state density     :   43.99999821247506    
+
+
+          ------------------------------------------------
+           cartesian gradient of the energy (hartree/bohr)
+          ------------------------------------------------
+
+  ATOM      1 c           2 h           3 h           4 h           5 br
+dE/dx -0.9995971D-01  0.1575100D-01  0.1575100D-01  0.7003746D-01 -0.1572360D-02
+dE/dy -0.5400182D-09 -0.4220280D-01  0.4220280D-01  0.3083048D-09  0.1328706D-09
+dE/dz  0.6344875D-01  0.2783363D-01  0.2783363D-01  0.6391954D-01 -0.1830458D+00
+ 
+ resulting FORCE  (fx,fy,fz) = (0.738D-05,0.535D-13,-.102D-04)
+ resulting MOMENT (mx,my,mz) = (-.340D-09,-.484D-04,-.474D-09)
+
+
+ **********************************************************************
+  |maximum component of gradient| : 0.18304580      (atom  5 br)       
+   gradient norm                  : 0.24924815    
+ **********************************************************************
+
+ exx =      -0.105546 eyy =      -0.142119 ezz =      -0.741695
+ eyz =       0.000000 exz =      -0.070184 exy =      -0.000000
+
+
+  : data group $grad  is missing 
+
+   ***  cartesian gradients written onto   ***
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc           gs,e       ->  gs,tot          excit     ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+          44.000000     -44.000000       0.000000       0.000000       0.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x       0.000000       0.000330       0.000330      -0.219984      -0.219654
+   y       0.000000       0.000000       0.000000      -0.000000      -0.000000
+   z      -8.407100       7.723155      -0.683946      -1.040346      -1.724291
+ 
+   | dipole moment | =     1.7382 a.u. =     4.4181 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx       5.670137     -24.580334     -18.910197       1.118252     -17.791945
+  yy       5.670137     -24.579829     -18.909692      -0.351879     -19.261571
+  zz     108.471772    -124.598736     -16.126964      -0.293496     -16.420460
+  xy       0.000000       0.000000       0.000000      -0.000000      -0.000000
+  xz       0.000000      -0.000361      -0.000361       0.878984       0.878623
+  yz       0.000000       0.000000       0.000000       0.000000       0.000000
+ 
+     1/3  trace=     -17.824659
+     anisotropy=       2.893489
+ 
+ ==============================================================================
+ 
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   3.21 seconds
+         total wall-time :   5.58 seconds
+    ------------------------------------------------------------------------
+
+   ****  egrad : all done  ****
+
+
+    2023-01-25 00:18:56.545 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/egrad/h3cbr_nosym/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/egrad/h3cbr_nosym/ref_output.json
new file mode 100644
index 0000000..fe68dd8
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/egrad/h3cbr_nosym/ref_output.json
@@ -0,0 +1,949 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "EgradOutput",
+  "@version": "1.3.0",
+  "gradients": [
+    [
+      -0.09995971,
+      -5.400182e-10,
+      0.06344875
+    ],
+    [
+      0.015751,
+      -0.0422028,
+      0.02783363
+    ],
+    [
+      0.015751,
+      0.0422028,
+      0.02783363
+    ],
+    [
+      0.07003746,
+      3.083048e-10,
+      0.06391954
+    ],
+    [
+      -0.00157236,
+      1.328706e-10,
+      -0.1830458
+    ]
+  ],
+  "dielectric": [
+    [
+      -0.105546,
+      -0.0,
+      -0.070184
+    ],
+    [
+      -0.0,
+      -0.142119,
+      0.0
+    ],
+    [
+      -0.070184,
+      0.0,
+      -0.741695
+    ]
+  ],
+  "dft": {
+    "@module": "turbomoleio.output.data",
+    "@class": "DFTData",
+    "@version": "1.3.0",
+    "functional": {
+      "@module": "turbomoleio.output.data",
+      "@class": "FunctionalData",
+      "@version": "1.3.0",
+      "msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+      "name": "b-p",
+      "func_type": "GGA",
+      "xcfun": null
+    },
+    "ri": null,
+    "spherical_gridsize": 3,
+    "gridpoints": 302,
+    "dispersion_correction": null
+  },
+  "escf": {
+    "@module": "turbomoleio.output.data",
+    "@class": "EscfData",
+    "@version": "1.3.0",
+    "calc_type": "RPA SINGLET-EXCITATION",
+    "iterations": {
+      "@module": "turbomoleio.output.data",
+      "@class": "EscfIterationData",
+      "@version": "1.3.0",
+      "steps": [
+        [
+          [
+            "a",
+            0,
+            0.1104386619886686
+          ]
+        ],
+        [
+          [
+            "a",
+            0,
+            0.01902291898698895
+          ]
+        ],
+        [
+          [
+            "a",
+            1,
+            0.001947444159125122
+          ]
+        ],
+        [
+          [
+            "a",
+            3,
+            0.0003571762018184652
+          ]
+        ],
+        [
+          [
+            "a",
+            7,
+            4.812820204236434e-05
+          ]
+        ],
+        [
+          [
+            "a",
+            10,
+            8.13719388711602e-06
+          ]
+        ]
+      ],
+      "converged": true
+    },
+    "residuum_convergence_criterium": 1e-05,
+    "n_occupied_orbitals": 22,
+    "orbital_characterization": "scfconv=7",
+    "max_davidson_iter": 35,
+    "machine_precision": 2.22e-16,
+    "max_core_mem": 500.0,
+    "max_cao_basis_vectors": 19574,
+    "max_treated_vectors": 18,
+    "irrep_data": {
+      "a": {
+        "tensor_space_dim": 660,
+        "n_roots": 10
+      }
+    },
+    "gs_tot_en": -2614.005271607,
+    "excitations": {
+      "a": [
+        {
+          "@module": "turbomoleio.output.data",
+          "@class": "SingleExcitation",
+          "@version": "1.3.0",
+          "tot_en": -2613.775721258578,
+          "osc_stre": 7.97369066988228e-06,
+          "rot_stre": -4.217176920994932e-16,
+          "dominant_contributions": [
+            {
+              "occ_orb": {
+                "index": 22,
+                "irrep": "a",
+                "energy": -6.5,
+                "spin": null
+              },
+              "virt_orb": {
+                "index": 23,
+                "irrep": "a",
+                "energy": -0.66,
+                "spin": null
+              },
+              "coeff": 99.6
+            }
+          ],
+          "moments_columns": [
+            {
+              "electric_dipole": [
+                0.007213,
+                -0.0,
+                -0.000285
+              ],
+              "magnetic_dipole": [
+                0.0,
+                0.001695,
+                -0.0
+              ],
+              "electric_quadrupole": {
+                "trace": 0.0015840000000000001,
+                "anisotropy": 0.198269,
+                "moment": [
+                  [
+                    0.091857,
+                    0.0,
+                    -0.068729
+                  ],
+                  [
+                    0.0,
+                    -0.091224,
+                    0.0
+                  ],
+                  [
+                    -0.068729,
+                    0.0,
+                    0.000951
+                  ]
+                ]
+              }
+            }
+          ]
+        },
+        {
+          "@module": "turbomoleio.output.data",
+          "@class": "SingleExcitation",
+          "@version": "1.3.0",
+          "tot_en": -2613.775700528467,
+          "osc_stre": 8.181619354680342e-06,
+          "rot_stre": -1.09291831041497e-15,
+          "dominant_contributions": [
+            {
+              "occ_orb": {
+                "index": 21,
+                "irrep": "a",
+                "energy": -6.5,
+                "spin": null
+              },
+              "virt_orb": {
+                "index": 23,
+                "irrep": "a",
+                "energy": -0.66,
+                "spin": null
+              },
+              "coeff": 99.6
+            }
+          ],
+          "moments_columns": [
+            {
+              "electric_dipole": [
+                -0.0,
+                -0.007312,
+                0.0
+              ],
+              "magnetic_dipole": [
+                0.001693,
+                -0.0,
+                0.0
+              ],
+              "electric_quadrupole": {
+                "trace": 0.0,
+                "anisotropy": 0.198657,
+                "moment": [
+                  [
+                    -0.0,
+                    0.091425,
+                    0.0
+                  ],
+                  [
+                    0.091425,
+                    0.0,
+                    0.069255
+                  ],
+                  [
+                    0.0,
+                    0.069255,
+                    0.0
+                  ]
+                ]
+              }
+            }
+          ]
+        },
+        {
+          "@module": "turbomoleio.output.data",
+          "@class": "SingleExcitation",
+          "@version": "1.3.0",
+          "tot_en": -2613.706981293913,
+          "osc_stre": 7.777246408912506e-06,
+          "rot_stre": 1.138403339045834e-15,
+          "dominant_contributions": [
+            {
+              "occ_orb": {
+                "index": 22,
+                "irrep": "a",
+                "energy": -6.5,
+                "spin": null
+              },
+              "virt_orb": {
+                "index": 24,
+                "irrep": "a",
+                "energy": 1.6,
+                "spin": null
+              },
+              "coeff": 99.8
+            }
+          ],
+          "moments_columns": [
+            {
+              "electric_dipole": [
+                -0.006253,
+                -0.0,
+                -6.1e-05
+              ],
+              "magnetic_dipole": [
+                0.0,
+                -0.002314,
+                0.0
+              ],
+              "electric_quadrupole": {
+                "trace": -0.001014,
+                "anisotropy": 1.944884,
+                "moment": [
+                  [
+                    -0.292201,
+                    0.0,
+                    -1.084304
+                  ],
+                  [
+                    0.0,
+                    0.291387,
+                    -0.0
+                  ],
+                  [
+                    -1.084304,
+                    -0.0,
+                    -0.0002
+                  ]
+                ]
+              }
+            }
+          ]
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+}
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diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/egrad/h3cbr_nosym/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/egrad/h3cbr_nosym/ref_parser.json
new file mode 100644
index 0000000..272992b
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/egrad/h3cbr_nosym/ref_parser.json
@@ -0,0 +1,919 @@
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+            "electric_dipole": [
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+            "magnetic_dipole": [
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+            "electric_quadrupole": {
+              "trace": 0.0015840000000000001,
+              "anisotropy": 0.198269,
+              "moment": [
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+        ]
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+      {
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+            "virt_orb": {
+              "index": 23,
+              "irrep": "a",
+              "energy": -0.66,
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+            "coeff": 99.6
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              -0.0,
+              -0.007312,
+              0.0
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+            "magnetic_dipole": [
+              0.001693,
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+            "electric_quadrupole": {
+              "trace": 0.0,
+              "anisotropy": 0.198657,
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+                [
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+                [
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+                  0.069255
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+                [
+                  0.0,
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+              ]
+            }
+          }
+        ]
+      },
+      {
+        "tot_en": -2613.706981293913,
+        "osc_stre": 7.777246408912506e-06,
+        "rot_stre": 1.138403339045834e-15,
+        "dominant_contributions": [
+          {
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+              "spin": null
+            },
+            "virt_orb": {
+              "index": 24,
+              "irrep": "a",
+              "energy": 1.6,
+              "spin": null
+            },
+            "coeff": 99.8
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              -0.006253,
+              -0.0,
+              -6.1e-05
+            ],
+            "magnetic_dipole": [
+              0.0,
+              -0.002314,
+              0.0
+            ],
+            "electric_quadrupole": {
+              "trace": -0.001014,
+              "anisotropy": 1.944884,
+              "moment": [
+                [
+                  -0.292201,
+                  0.0,
+                  -1.084304
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+                [
+                  0.0,
+                  0.291387,
+                  -0.0
+                ],
+                [
+                  -1.084304,
+                  -0.0,
+                  -0.0002
+                ]
+              ]
+            }
+          }
+        ]
+      },
+      {
+        "tot_en": -2613.706962649916,
+        "osc_stre": 7.954267519213227e-06,
+        "rot_stre": -3.19872457468441e-15,
+        "dominant_contributions": [
+          {
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+              "index": 21,
+              "irrep": "a",
+              "energy": -6.5,
+              "spin": null
+            },
+            "virt_orb": {
+              "index": 24,
+              "irrep": "a",
+              "energy": 1.6,
+              "spin": null
+            },
+            "coeff": 99.8
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              0.0,
+              -0.006324,
+              -0.0
+            ],
+            "magnetic_dipole": [
+              0.002316,
+              0.0,
+              0.0
+            ],
+            "electric_quadrupole": {
+              "trace": 0.0,
+              "anisotropy": 1.945663,
+              "moment": [
+                [
+                  0.0,
+                  0.291982,
+                  0.0
+                ],
+                [
+                  0.291982,
+                  -0.0,
+                  -1.084719
+                ],
+                [
+                  0.0,
+                  -1.084719,
+                  0.0
+                ]
+              ]
+            }
+          }
+        ]
+      },
+      {
+        "tot_en": -2613.667110040014,
+        "osc_stre": 3.451235507532225e-07,
+        "rot_stre": 3.915471215385321e-15,
+        "dominant_contributions": [
+          {
+            "occ_orb": {
+              "index": 22,
+              "irrep": "a",
+              "energy": -6.5,
+              "spin": null
+            },
+            "virt_orb": {
+              "index": 25,
+              "irrep": "a",
+              "energy": 2.71,
+              "spin": null
+            },
+            "coeff": 51.1
+          },
+          {
+            "occ_orb": {
+              "index": 21,
+              "irrep": "a",
+              "energy": -6.5,
+              "spin": null
+            },
+            "virt_orb": {
+              "index": 26,
+              "irrep": "a",
+              "energy": 2.71,
+              "spin": null
+            },
+            "coeff": 48.9
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              -0.0,
+              -0.001237,
+              0.0
+            ],
+            "magnetic_dipole": [
+              -2.6e-05,
+              0.0,
+              0.001177
+            ],
+            "electric_quadrupole": {
+              "trace": -0.0,
+              "anisotropy": 0.021206,
+              "moment": [
+                [
+                  0.0,
+                  -0.000342,
+                  0.0
+                ],
+                [
+                  -0.000342,
+                  -0.0,
+                  0.012238
+                ],
+                [
+                  0.0,
+                  0.012238,
+                  -0.0
+                ]
+              ]
+            }
+          }
+        ]
+      },
+      {
+        "tot_en": -2613.665607743472,
+        "osc_stre": 0.002845517535934603,
+        "rot_stre": 2.242401648677876e-17,
+        "dominant_contributions": [
+          {
+            "occ_orb": {
+              "index": 22,
+              "irrep": "a",
+              "energy": -6.5,
+              "spin": null
+            },
+            "virt_orb": {
+              "index": 26,
+              "irrep": "a",
+              "energy": 2.71,
+              "spin": null
+            },
+            "coeff": 50.3
+          },
+          {
+            "occ_orb": {
+              "index": 21,
+              "irrep": "a",
+              "energy": -6.5,
+              "spin": null
+            },
+            "virt_orb": {
+              "index": 25,
+              "irrep": "a",
+              "energy": 2.71,
+              "spin": null
+            },
+            "coeff": 49.5
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              0.112087,
+              0.0,
+              0.001634
+            ],
+            "magnetic_dipole": [
+              0.0,
+              -0.002253,
+              0.0
+            ],
+            "electric_quadrupole": {
+              "trace": -0.007731,
+              "anisotropy": 1.910822,
+              "moment": [
+                [
+                  -0.057449,
+                  0.0,
+                  -1.101749
+                ],
+                [
+                  0.0,
+                  0.056006,
+                  -0.0
+                ],
+                [
+                  -1.101749,
+                  -0.0,
+                  -0.006287
+                ]
+              ]
+            }
+          }
+        ]
+      },
+      {
+        "tot_en": -2613.665600553972,
+        "osc_stre": 0.002815298074725997,
+        "rot_stre": -1.914477435208092e-16,
+        "dominant_contributions": [
+          {
+            "occ_orb": {
+              "index": 21,
+              "irrep": "a",
+              "energy": -6.5,
+              "spin": null
+            },
+            "virt_orb": {
+              "index": 26,
+              "irrep": "a",
+              "energy": 2.71,
+              "spin": null
+            },
+            "coeff": 51.0
+          },
+          {
+            "occ_orb": {
+              "index": 22,
+              "irrep": "a",
+              "energy": -6.5,
+              "spin": null
+            },
+            "virt_orb": {
+              "index": 25,
+              "irrep": "a",
+              "energy": 2.71,
+              "spin": null
+            },
+            "coeff": 48.8
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              0.0,
+              -0.111501,
+              -0.0
+            ],
+            "magnetic_dipole": [
+              -0.002254,
+              -0.0,
+              -1.3e-05
+            ],
+            "electric_quadrupole": {
+              "trace": 0.0,
+              "anisotropy": 1.906516,
+              "moment": [
+                [
+                  -0.0,
+                  -0.056153,
+                  -0.0
+                ],
+                [
+                  -0.056153,
+                  0.0,
+                  1.099294
+                ],
+                [
+                  -0.0,
+                  1.099294,
+                  0.0
+                ]
+              ]
+            }
+          }
+        ]
+      },
+      {
+        "tot_en": -2613.663555484773,
+        "osc_stre": 0.03127875409605586,
+        "rot_stre": -3.507404109756671e-15,
+        "dominant_contributions": [
+          {
+            "occ_orb": {
+              "index": 21,
+              "irrep": "a",
+              "energy": -6.5,
+              "spin": null
+            },
+            "virt_orb": {
+              "index": 25,
+              "irrep": "a",
+              "energy": 2.71,
+              "spin": null
+            },
+            "coeff": 48.9
+          },
+          {
+            "occ_orb": {
+              "index": 22,
+              "irrep": "a",
+              "energy": -6.5,
+              "spin": null
+            },
+            "virt_orb": {
+              "index": 26,
+              "irrep": "a",
+              "energy": 2.71,
+              "spin": null
+            },
+            "coeff": 48.1
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              0.000312,
+              0.0,
+              -0.370542
+            ],
+            "magnetic_dipole": [
+              0.0,
+              -1e-05,
+              0.0
+            ],
+            "electric_quadrupole": {
+              "trace": 1.808064,
+              "anisotropy": 1.271956,
+              "moment": [
+                [
+                  0.178594,
+                  -0.0,
+                  -0.004183
+                ],
+                [
+                  -0.0,
+                  0.178825,
+                  -0.0
+                ],
+                [
+                  -0.004183,
+                  -0.0,
+                  1.450645
+                ]
+              ]
+            }
+          }
+        ]
+      },
+      {
+        "tot_en": -2613.616757104312,
+        "osc_stre": 0.00901411177955678,
+        "rot_stre": -1.391349007115093e-15,
+        "dominant_contributions": [
+          {
+            "occ_orb": {
+              "index": 19,
+              "irrep": "a",
+              "energy": -10.95,
+              "spin": null
+            },
+            "virt_orb": {
+              "index": 23,
+              "irrep": "a",
+              "energy": -0.66,
+              "spin": null
+            },
+            "coeff": 99.7
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              -0.0,
+              -0.186554,
+              0.0
+            ],
+            "magnetic_dipole": [
+              0.001684,
+              -0.0,
+              0.0
+            ],
+            "electric_quadrupole": {
+              "trace": -0.0,
+              "anisotropy": 1.761935,
+              "moment": [
+                [
+                  0.0,
+                  -0.162467,
+                  0.0
+                ],
+                [
+                  -0.162467,
+                  -0.0,
+                  1.004196
+                ],
+                [
+                  0.0,
+                  1.004196,
+                  -0.0
+                ]
+              ]
+            }
+          }
+        ]
+      },
+      {
+        "tot_en": -2613.616732439692,
+        "osc_stre": 0.009071251670532842,
+        "rot_stre": -1.946472499338951e-16,
+        "dominant_contributions": [
+          {
+            "occ_orb": {
+              "index": 18,
+              "irrep": "a",
+              "energy": -10.96,
+              "spin": null
+            },
+            "virt_orb": {
+              "index": 23,
+              "irrep": "a",
+              "energy": -0.66,
+              "spin": null
+            },
+            "coeff": 99.7
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              0.187017,
+              -0.0,
+              0.006716
+            ],
+            "magnetic_dipole": [
+              0.0,
+              0.001681,
+              0.0
+            ],
+            "electric_quadrupole": {
+              "trace": -0.024293999999999996,
+              "anisotropy": 1.765663,
+              "moment": [
+                [
+                  -0.166266,
+                  -0.0,
+                  -1.006165
+                ],
+                [
+                  -0.0,
+                  0.16075,
+                  0.0
+                ],
+                [
+                  -1.006165,
+                  0.0,
+                  -0.018779
+                ]
+              ]
+            }
+          }
+        ]
+      }
+    ]
+  },
+  "rdgrad_memory": null,
+  "gradient": {
+    "gradients": [
+      [
+        -0.09995971,
+        -5.400182e-10,
+        0.06344875
+      ],
+      [
+        0.015751,
+        -0.0422028,
+        0.02783363
+      ],
+      [
+        0.015751,
+        0.0422028,
+        0.02783363
+      ],
+      [
+        0.07003746,
+        3.083048e-10,
+        0.06391954
+      ],
+      [
+        -0.00157236,
+        1.328706e-10,
+        -0.1830458
+      ]
+    ],
+    "dielectric": [
+      [
+        -0.105546,
+        -0.0,
+        -0.070184
+      ],
+      [
+        -0.0,
+        -0.142119,
+        0.0
+      ],
+      [
+        -0.070184,
+        0.0,
+        -0.741695
+      ]
+    ]
+  },
+  "egrad_excited_state": {
+    "index": 10,
+    "default": true
+  },
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/escf/Al6_columns/escf.log b/turbomoleio/testfiles/outputs/TM_v7.6/escf/Al6_columns/escf.log
new file mode 100644
index 0000000..a5099dc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/escf/Al6_columns/escf.log
@@ -0,0 +1,1257 @@
+ operating system is UNIX !
+
+ escf (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:19:15.731 
+
+
+
+
+                                e s c f
+
+                             TURBOMOLE GmbH
+
+
+          integral direct evaluation of 
+
+                    * excitation energies and transition moments 
+                    * dynamic response properties 
+                    * stabilities
+
+
+
+          references (see also programs dscf and ridft) 
+
+          implementation and benchmarks (review) 
+          F. Furche and D. Rappoport,  
+          "Density functional methods for excited states: 
+          equilibrium structure and electronic spectra",
+          ch. III of "Computational Photochemistry", ed. by 
+          M. Olivucci, vol. 16 of "Theoretical and Computational 
+          Chemistry", Elsevier, Amsterdam, 2005.
+
+          Bethe-Salpeter equation
+          K. Krause and W. Klopper,
+          J. Comput. Chem. 38 (2017) 383.
+
+          2c BSE, GW and hybrid TD-DFT
+          C. Holzer and W. Klopper
+          J. Chem. Phys. 150, 204116 (2019)
+
+          nonorthonormal Krylov space methods 
+          F. Furche, B. T. Krull, B. D. Nguyen, and J. Kwon, 
+          J. Chem. Phys. 144 (2016), 174105.
+
+          two-component GW quasi particle energies 
+          M. Kuehn and F. Weigend, 
+          J. Chem. Theory Comput. 11 (2015), 969.
+
+          two-component TDDFT with spin-orbit coupling 
+          M. Kuehn and F. Weigend, 
+          J. Chem. Theory Comput. 9 (2013), 5341.
+          M. Kuehn and F. Weigend, 
+          J. Chem. Phys. 142 (2015), 034116.
+
+          GW quasi particle energies
+          M. J. van Setten, F. Weigend, and F. Evers,
+          J. Chem. Theory Comput. 9 (2013), 232.
+
+          Fast GW methods: RIGW, contour deformation
+          J. Chem. Phys. 150, 204116 (2019)
+
+          current-density dependent meta-GGA Linear Response
+          J. E. Bates and F. Furche, 
+          J. Chem. Phys. 137 (2012), 164105.
+
+          spin-flip method 
+          M. Kuehn and F. Weigend, 
+          Chem. Phys. Chem. 12 (2011), 3331.
+
+          RI-J method 
+          R. Bauernschmitt, M. Haeser, O. Treutler, and R. Ahlrichs,
+          Chem. Phys. Lett. 264 (1997), 573.
+
+          density functional implementation               
+          R. Bauernschmitt and R. Ahlrichs,
+          Chem. Phys. Lett. 256 (1996), 454.
+          R. Bauernschmitt and R. Ahlrichs,
+          J. Chem. Phys. 104 (1996), 9047.
+
+          UHF extension (RPA and CIS)
+          C. Ochsenfeld, J. Gauss, and R. Ahlrichs, 
+          J. Chem. Phys. 103 (1995), 7401.
+
+          integral direct algorithm                 
+          H. Weiss, R. Ahlrichs, and M. Haeser, 
+          J. Chem. Phys. 99 (1993), 1262.
+
+          Seminumerical and pseudospectral algorithms
+          C. Holzer, J. Chem. Phys. 153 (2020), 184115.
+
+          Two-component static/dynamic polarizabilities,
+          and relativistic damped-response approach,
+          polarizabilities and damped response at GW-BSE level
+          M. Kehry, Y. J. Franzke, C. Holzer, and W. Klopper,
+          Mol. Phys. 118 (2020), e1755064
+
+          Nuclear spin-spin coupling constants
+          F. Mack, C. J. Schattenberg, M. Kaupp, F. Weigend,
+          J. Phys. Chem. A 2020, 124, 41, 8529
+
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          2.91365085    0.00000000    2.47857830    al    13.000     0
+         -1.45682542    2.52329565    2.47857830    al    13.000     0
+         -1.45682542   -2.52329565    2.47857830    al    13.000     0
+          2.91365085    0.00000000   -2.47857830    al    13.000     0
+         -1.45682542   -2.52329565   -2.47857830    al    13.000     0
+         -1.45682542    2.52329565   -2.47857830    al    13.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000    0.00000000
+       center of nuclear charge:    0.00000000    0.00000000    0.00000000
+
+   *************************************************************************
+   Al6 triplett                                                             
+   *************************************************************************
+
+
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    al       6     36     18   def-SV(P)   [4s3p1d|10s7p1d]
+   ---------------------------------------------------------------------------
+   total:    6    216    108
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   18
+   total number of contracted shells         :   48
+   total number of cartesian basis functions :  114
+   total number of SCF-basis functions       :  108
+
+
+ residuum convergence criterium   :  0.10E-04
+
+
+ integral neglect threshold       :  0.29E-10
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+ 
+             FOUND RI-J FLAG !
+ 
+  
+ AUXILIARY BASIS SET information:
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    al       6     56     31   def-SV(P)   [5s3p2d1f|12s4p5d1f]
+   ---------------------------------------------------------------------------
+   total:    6    336    186
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   22
+   total number of contracted shells         :   66
+   total number of cartesian basis functions :  216
+   total number of SCF-basis functions       :  186
+
+ RPA UHF-EXCITATION-CALCULATION (spin-conserved)
+ 
+             FOUND DFT-FLAG !
+ 
+
+ symmetry group of the molecule :   d3h
+
+ the group has the following generators :
+   c3(z)
+   c2(x)
+   mirror plane sigma(xy)
+
+   12 symmetry operations found
+
+ there are 6 real representations :   a1'  a2'  e'   a1"  a2"  e"  
+
+ maximum number of shells which are related by symmetry :  6
+
+ IRREPs of excited states :   a1'  a2'  e'   a1"  a2"  e"  
+
+    mo occupation :
+   irrep   mo's   occupied
+    a1'     13        7
+    a2'      5        1
+    e'      18        7
+    a1"      5        1
+    a2"     13        5
+    e"      18        6
+ 
+ number of basis functions   :   108
+ number of occupied orbitals :    40
+ 
+ ALPHA-Occupation:                    40
+ BETA-Occupation :                    38
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     1
+ partition function    : becke
+ partition sharpness   :                     3
+  
+ grid rotated due to d3 symmetry
+  
+           ----------------------
+               RI - INFORMATION
+           ----------------------
+
+ biggest AO integral is expected to be     7.882179841
+
+ Threshold for integral neglect (rithr2):   0.29E-10
+ Threshold for integral neglect (rithr1):   0.29E-10
+
+ Contributions to RI integral batches: 
+  neglected integral batches:                  1044
+  direct contribution:                            0
+  memory contribution:                   132
+ Core memory available (ricore)            40 MiB
+ Core memory needed for (P|Q) and Cholesky 1 MiB
+ Core memory used for integrals            2 MiB
+  
+ ****************************************
+ Memory allocated for RIDFT 2 MiB
+ ****************************************
+                                            
+  MOs are in ASCII format !
+
+
+ reading orbital data $uhfmo_alpha  from file control
+ orbital characterization : scfconv=7
+
+ reading orbital data $uhfmo_beta  from file control
+ orbital characterization : scfconv=7
+ preparing DFT   numerical integration ....
+          Overall gridpoints after grid construction =          2081
+
+ Calculating ground state density on molecular grid
+
+ Integral of ground state total density: Na =   77.99685818104456    
+
+ Integral of ground state spin density:  Nb =   1.999782063536158    
+
+
+ all orbitals will be included in the transformation
+
+ number of non-frozen orbitals          :   108
+ number of non-frozen occupied orbitals :    40
+ all orbitals will be included in the transformation
+
+ number of non-frozen orbitals          :   108
+ number of non-frozen occupied orbitals :    38
+
+ dimension of super-tensorspace: 1
+
+          IRREP   tensor space dimension   number of roots
+
+           a1'             473                   1
+           a2'             417                   1
+           e'              895                   1
+           a1"             418                   1
+           a2"             482                   1
+           e"              900                   1
+
+ maximum number of Davidson iterations set to   35
+
+
+ machine precision: 2.22D-16
+
+
+ logfile unrs_a1'  will be constructed
+
+ logfile unrs_a2'  will be constructed
+
+ logfile unrs_e'   will be constructed
+
+ logfile unrs_a1"  will be constructed
+
+ logfile unrs_a2"  will be constructed
+
+ logfile unrs_e"   will be constructed
+
+
+                       Nonorthonormal Krylov Space Iteration
+
+
+ total number of roots to be determined: 6
+
+
+ maximum core memory set to           50 MB,
+ corresponding to      247 vectors in CAO basis
+
+
+ maximum number of simultaneously treated vectors (including degeneracy):       16
+
+
+ Iteration IRREP Converged      Max. Euclidean
+                 roots          residual norm
+
+    1       a1'      0        6.653544993557436D-03
+            a2'      0        6.187712856098195D-03
+            e'       0        8.162478316899516D-03
+            a1"      0        1.113725974532640D-02
+            a2"      0        1.312868992323971D-02
+            e"       0        7.807096186205476D-03
+ 
+    2       a1'      0        3.598505003138214D-03
+            a2'      0        1.514668655498120D-03
+            e'       0        4.719102888037123D-03
+            a1"      0        3.942541609303284D-03
+            a2"      0        8.386763245585922D-03
+            e"       0        3.670980028675391D-03
+ 
+    3       a1'      0        1.095852930325537D-03
+            a2'      0        3.604105534641941D-04
+            e'       0        1.900591630134017D-03
+            a1"      0        1.636884000106233D-04
+            a2"      0        4.315154173424182D-03
+            e"       0        1.441282621939299D-03
+ 
+    4       a1'      0        2.596367867987149D-04
+            a2'      0        1.004178261695742D-04
+            e'       0        4.246357733925653D-04
+            a1"      0        1.106763198540536D-05
+            a2"      0        1.659229147375020D-03
+            e"       0        3.333729188056164D-04
+ 
+    5       a1'      0        1.168883602725443D-04
+            a2'      0        1.570961563090160D-05
+            e'       0        1.276907577221173D-04
+            a1"      1        9.860324075377021D-07
+            a2"      0        8.426678864281076D-04
+            e"       0        2.176992622041266D-04
+ 
+    6       a1'      0        3.442713308660887D-05
+            a2'      1        2.156116324469686D-06
+            e'       0        4.985703275537566D-05
+            a1"      1        9.860324075377021D-07
+            a2"      0        4.947334125118694D-04
+            e"       0        5.040058712526180D-05
+ 
+    7       a1'      1        8.046175457216619D-06
+            a2'      1        2.156116324469686D-06
+            e'       0        1.464266178839974D-05
+            a1"      1        9.860324075377021D-07
+            a2"      0        1.686054648388413D-04
+            e"       1        8.658079521620624D-06
+ 
+    8       a1'      1        8.046175457216619D-06
+            a2'      1        2.156116324469686D-06
+            e'       1        7.501826682208339D-06
+            a1"      1        9.860324075377021D-07
+            a2"      0        2.202702980868813D-05
+            e"       1        8.658079521620624D-06
+ 
+    9       a1'      1        8.046175457216619D-06
+            a2'      1        2.156116324469686D-06
+            e'       1        7.501826682208339D-06
+            a1"      1        9.860324075377021D-07
+            a2"      1        7.466683917848791D-06
+            e"       1        8.658079521620624D-06
+ 
+
+ converged!
+
+
+ Switching to fine grid
+
+ preparing DFT   numerical integration ....
+          Overall gridpoints after grid construction =          7043
+
+ Calculating ground state density on molecular grid
+
+ Integral of ground state total density: Na =   77.99995750386027    
+
+ Integral of ground state spin density:  Nb =   1.999995303782432    
+
+
+
+ Iteration IRREP Converged      Max. Euclidean
+                 roots          residual norm
+
+   10       a1'      0        1.057457691015560D-05
+            a2'      1        9.250272059524912D-06
+            e'       0        1.007664289628898D-05
+            a1"      0        1.594689546564248D-05
+            a2"      0        3.336978877544380D-05
+            e"       0        1.534076944026955D-05
+ 
+
+ NOTE: Residual norms are larger than 1.00D-05 due to mgrid option!
+
+ Eigenpairs written on logfile unrs_a1' 
+
+ Eigenpairs written on logfile unrs_a2' 
+
+ Eigenpairs written on logfile unrs_e'  
+
+ Eigenpairs written on logfile unrs_a1" 
+
+ Eigenpairs written on logfile unrs_a2" 
+
+ Eigenpairs written on logfile unrs_e"  
+
+
+
+ IRREP   Vector     Eigenvalue           Euclidean residual norm
+
+  a1'       1    4.173452717754516D-03    1.057457691015560D-05
+
+  a2'       1    3.948336985411706D-03    9.250272059524912D-06
+
+  e'        1    6.507476981358921D-04    1.007664289628898D-05
+
+  a1"       1    3.044075723953279D-03    1.594689546564248D-05
+
+  a2"       1    2.013001419853261D-03    3.336978877544380D-05
+
+  e"        1    2.390278415057089D-03    1.534076944026955D-05
+
+
+
+
+
+
+                    Selection rules for point group d3h 
+
+
+ Subduction with respect to d3h :
+
+    Polar vector representation: e', a2"                     
+
+    Axial vector representation: a2', e"                     
+
+    Symmetric second rank tensor representation: a1', e', e"                 
+
+
+
+
+                            Ground state
+
+
+ Total energy:                           -1454.190160138000    
+
+ Charge:
+
+               elec          nuc         total
+
+           -78.000000    78.000000     0.000000
+
+
+ Electric dipole moment:
+
+               elec          nuc         total   
+
+    x        0.000000     0.000000     0.000000    Norm:              0.000000
+    y        0.000000     0.000000     0.000000
+    z        0.000000     0.000000     0.000000    Norm / debye:      0.000000
+
+
+ Electric quadrupole moment:
+
+               elec          nuc         total   
+
+   xx     -390.390699   331.085089   -59.305610
+   yy     -390.390699   331.085089   -59.305610    1/3*trace:       -59.000862
+   zz     -537.572699   479.181332   -58.391368
+   xy        0.000000     0.000000     0.000000
+   xz        0.000000     0.000000     0.000000    Anisotropy:        0.914242
+   yz        0.000000     0.000000     0.000000
+
+
+
+ ==============================================================================
+
+                              I R R E P   a1' 
+
+ ==============================================================================
+
+
+ Excitation is electric dipole forbidden
+
+ Excitation is magnetic dipole forbidden
+
+ Excitation is electric quadrupole allowed
+
+
+
+
+                             1 a1' excitation
+
+
+ Total energy:                           -1454.125557872422    
+
+ Excitation energy:                      0.6460226557756714E-01
+
+ Excitation energy / eV:                  1.757917842110733    
+
+ Excitation energy / nm:                  705.2903215180999    
+
+ Excitation energy / cm^(-1):             14178.55838001987    
+
+
+ Oscillator strength:
+
+    velocity representation:              0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    mixed representation:                 0.000000000000000    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        7 e'  alpha           -4.84      8 e'  alpha           -3.02       99.4
+ 
+                    =    0.9957473430
+                    =    0.0042526570
+                    =   -0.0030417093
+
+         1/2  =    0.4969582907
+         1/2  =    0.5030417093
+
+                      =    1.0000000000
+
+
+ Change of electron number:
+
+            -0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000000
+
+
+ Electric quadrupole transition moment:
+
+   xx       -0.944104
+   yy       -0.944104        1/3*trace:            -0.574100
+   zz        0.165909
+   xy        0.000000
+   xz        0.000000        Anisotropy:            1.110013
+   yz        0.000000
+
+
+
+ ==============================================================================
+
+                              I R R E P   a2' 
+
+ ==============================================================================
+
+
+ Excitation is electric dipole forbidden
+
+ Excitation is magnetic dipole allowed
+
+ Excitation is electric quadrupole forbidden
+
+
+
+
+                             1 a2' excitation
+
+
+ Total energy:                           -1454.127324344177    
+
+ Excitation energy:                      0.6283579382335920E-01
+
+ Excitation energy / eV:                  1.709849679383866    
+
+ Excitation energy / nm:                  725.1178012978620    
+
+ Excitation energy / cm^(-1):             13790.86264412310    
+
+
+ Oscillator strength:
+
+    velocity representation:              0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    mixed representation:                 0.000000000000000    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        7 e'  alpha           -4.84      8 e'  alpha           -3.02       98.9
+ 
+                    =    0.9933832464
+                    =    0.0066167536
+                    =   -0.0051575051
+
+         1/2  =    0.4948424949
+         1/2  =    0.5051575051
+
+                      =    1.0000000000
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.001132
+    y        0.000000
+    z       -0.001132        Norm / Bohr mag.:      0.310274
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.000000
+   yz        0.000000
+
+
+
+ ==============================================================================
+
+                              I R R E P   e'  
+
+ ==============================================================================
+
+
+ Excitation is electric dipole allowed
+
+ Excitation is magnetic dipole forbidden
+
+ Excitation is electric quadrupole allowed
+
+
+
+
+                             1 e' excitation
+
+
+ Total energy:                           -1454.164650381080    
+
+ Excitation energy:                      0.2550975692036073E-01
+
+ Excitation energy / eV:                 0.6941561017603349    
+
+ Excitation energy / nm:                  1786.114732580356    
+
+ Excitation energy / cm^(-1):             5598.744479342940    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.6659932145145367E-02
+
+    length representation:               0.3293161473237949E-03
+
+    mixed representation:                0.1480953475122419E-02
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        7 a1' beta            -4.98      7 e'  beta            -4.26       99.1
+ 
+                    =    0.0057879690
+                    =    0.9942120310
+                    =    0.0006878394
+
+         1/2  =    0.5006878394
+         1/2  =    0.4993121606
+
+                      =    1.0000000000
+
+
+
+                              1st column
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x       -0.442499        Norm:                  0.442499
+    y        0.000000
+    z        0.000000        Norm / debye:          1.124729
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.098397        Norm:                  0.098397
+    y        0.000000
+    z        0.000000        Norm / debye:          0.250103
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000000
+
+
+ Electric quadrupole transition moment:
+
+   xx        3.935711
+   yy       -3.935711        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz        0.000000        Anisotropy:            6.816851
+   yz        0.000000
+
+
+                              2nd column
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.442499
+    y       -0.442499
+    z        0.000000        Norm / debye:          1.124729
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.098397
+    y        0.098397
+    z        0.000000        Norm / debye:          0.250103
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000000
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy       -3.935711
+   xz        0.000000        Anisotropy:            6.816851
+   yz        0.000000
+
+
+
+ ==============================================================================
+
+                              I R R E P   a1" 
+
+ ==============================================================================
+
+
+ Excitation is electric dipole forbidden
+
+ Excitation is magnetic dipole forbidden
+
+ Excitation is electric quadrupole forbidden
+
+
+
+
+                             1 a1" excitation
+
+
+ Total energy:                           -1454.134986994860    
+
+ Excitation energy:                      0.5517314314005755E-01
+
+ Excitation energy / eV:                  1.501338255928224    
+
+ Excitation energy / nm:                  825.8248500422932    
+
+ Excitation energy / cm^(-1):             12109.10521522237    
+
+
+ Oscillator strength:
+
+    velocity representation:              0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    mixed representation:                 0.000000000000000    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        6 e"  beta            -5.88      7 e'  beta            -4.26       99.2
+ 
+                    =    0.0068302325
+                    =    0.9931697675
+                    =   -0.0037645069
+
+         1/2  =    0.4962354931
+         1/2  =    0.5037645069
+
+                      =    1.0000000000
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000000
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.000000
+   yz        0.000000
+
+
+
+ ==============================================================================
+
+                              I R R E P   a2" 
+
+ ==============================================================================
+
+
+ Excitation is electric dipole allowed
+
+ Excitation is magnetic dipole forbidden
+
+ Excitation is electric quadrupole forbidden
+
+
+
+
+                             1 a2" excitation
+
+
+ Total energy:                           -1454.145293653629    
+
+ Excitation energy:                      0.4486648437144659E-01
+
+ Excitation energy / eV:                  1.220879680986547    
+
+ Excitation energy / nm:                  1015.532045764586    
+
+ Excitation energy / cm^(-1):             9847.055088230563    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1470985333415308E-03
+
+    length representation:               0.6041295478674657E-05
+
+    mixed representation:                0.2981049654728790E-04
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        7 a1' beta            -4.98      6 a2" beta            -3.28       56.1
+        7 a1' alpha           -5.20      6 a2" alpha           -3.43       31.6
+        6 e"  beta            -5.88      7 e'  beta            -4.26        5.6
+ 
+                    =    0.3572596439
+                    =    0.6427403561
+                    =   -0.4386844860
+
+         1/2  =    0.0613155140
+         1/2  =    0.9386844860
+
+                      =    1.0000000000
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.070128
+    y        0.000000
+    z       -0.070128        Norm / debye:          0.178248
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.014212
+    y        0.000000
+    z       -0.014212        Norm / debye:          0.036123
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000000
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.000000
+   yz        0.000000
+
+
+
+ ==============================================================================
+
+                              I R R E P   e"  
+
+ ==============================================================================
+
+
+ Excitation is electric dipole forbidden
+
+ Excitation is magnetic dipole allowed
+
+ Excitation is electric quadrupole allowed
+
+
+
+
+                             1 e" excitation
+
+
+ Total energy:                           -1454.141269664336    
+
+ Excitation energy:                      0.4889047366366059E-01
+
+ Excitation energy / eV:                  1.330378047800820    
+
+ Excitation energy / nm:                  931.9474581786762    
+
+ Excitation energy / cm^(-1):             10730.21865207998    
+
+
+ Oscillator strength:
+
+    velocity representation:              0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    mixed representation:                 0.000000000000000    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        7 e'  alpha           -4.84      6 a2" alpha           -3.43       94.7
+ 
+                    =    0.9537136549
+                    =    0.0462863451
+                    =   -0.0139252463
+
+         1/2  =    0.4860747537
+         1/2  =    0.5139252463
+
+                      =    1.0000000000
+
+
+
+                              1st column
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.001293
+    y       -0.001293
+    z        0.000000        Norm / Bohr mag.:      0.354246
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz       -0.051761        Anisotropy:            0.089653
+   yz        0.000000
+
+
+                              2nd column
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.001293        Norm:                  0.001293
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.354246
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.089653
+   yz       -0.051761
+
+ SUMMARY OF EXCITATION ENERGIES AND DIPOLE OSCILLATOR STRENGTHS (velocity/length):
+
+ -----------------------------------------------------------------------------------------------
+ |    Exc.   | energy (Eh) | energy (eV) | energy (cm-1) | energy (nm) | Osc.(vel) | Osc.(len) |
+ -----------------------------------------------------------------------------------------------
+ |     1 a1' |    0.064602 |     1.75792 |     14178.558 |     705.290 |   0.00000 |   0.00000 |
+ -----------------------------------------------------------------------------------------------
+ Transitions are electric dipole forbidden in irrep a1' 
+ Transitions are magnetic dipole forbidden in irrep a1' 
+
+
+ -----------------------------------------------------------------------------------------------
+ |    Exc.   | energy (Eh) | energy (eV) | energy (cm-1) | energy (nm) | Osc.(vel) | Osc.(len) |
+ -----------------------------------------------------------------------------------------------
+ |     1 a2' |    0.062836 |     1.70985 |     13790.863 |     725.118 |   0.00000 |   0.00000 |
+ -----------------------------------------------------------------------------------------------
+ Transitions are electric dipole forbidden in irrep a2' 
+
+
+ -----------------------------------------------------------------------------------------------
+ |    Exc.   | energy (Eh) | energy (eV) | energy (cm-1) | energy (nm) | Osc.(vel) | Osc.(len) |
+ -----------------------------------------------------------------------------------------------
+ |     1 e'  |    0.025510 |     0.69416 |      5598.744 |    1786.115 |   0.00666 |   0.00033 |
+ -----------------------------------------------------------------------------------------------
+ Transitions are magnetic dipole forbidden in irrep e'  
+
+
+ -----------------------------------------------------------------------------------------------
+ |    Exc.   | energy (Eh) | energy (eV) | energy (cm-1) | energy (nm) | Osc.(vel) | Osc.(len) |
+ -----------------------------------------------------------------------------------------------
+ |     1 a1" |    0.055173 |     1.50134 |     12109.105 |     825.825 |   0.00000 |   0.00000 |
+ -----------------------------------------------------------------------------------------------
+ Transitions are electric dipole forbidden in irrep a1" 
+ Transitions are magnetic dipole forbidden in irrep a1" 
+
+
+ -----------------------------------------------------------------------------------------------
+ |    Exc.   | energy (Eh) | energy (eV) | energy (cm-1) | energy (nm) | Osc.(vel) | Osc.(len) |
+ -----------------------------------------------------------------------------------------------
+ |     1 a2" |    0.044866 |     1.22088 |      9847.055 |    1015.532 |   0.00015 |   0.00001 |
+ -----------------------------------------------------------------------------------------------
+ Transitions are magnetic dipole forbidden in irrep a2" 
+
+
+ -----------------------------------------------------------------------------------------------
+ |    Exc.   | energy (Eh) | energy (eV) | energy (cm-1) | energy (nm) | Osc.(vel) | Osc.(len) |
+ -----------------------------------------------------------------------------------------------
+ |     1 e"  |    0.048890 |     1.33038 |     10730.219 |     931.947 |   0.00000 |   0.00000 |
+ -----------------------------------------------------------------------------------------------
+ Transitions are electric dipole forbidden in irrep e"  
+
+
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   2.30 seconds
+         total wall-time :   8.40 seconds
+    ------------------------------------------------------------------------
+
+   ****  escf : all done  ****
+
+
+    2023-01-25 00:19:24.066 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/escf/Al6_columns/ref_escf_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/escf/Al6_columns/ref_escf_output.json
new file mode 100644
index 0000000..e07561a
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/escf/Al6_columns/ref_escf_output.json
@@ -0,0 +1,838 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "EscfOnlyOutput",
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+    "iterations": {
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+      "converged": true
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+    "n_occupied_orbitals": 40,
+    "orbital_characterization": "scfconv=7",
+    "max_davidson_iter": 35,
+    "machine_precision": 2.22e-16,
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+          "tot_en": -1454.145293653629,
+          "osc_stre": 6.041295478674657e-06,
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+                "irrep": "a2\"",
+                "energy": -3.28,
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+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/escf/Al6_columns/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/escf/Al6_columns/ref_output.json
new file mode 100644
index 0000000..952e158
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/escf/Al6_columns/ref_output.json
@@ -0,0 +1,1012 @@
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+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/escf/Al6_columns/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/escf/Al6_columns/ref_parser.json
new file mode 100644
index 0000000..8c4b4bf
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/escf/Al6_columns/ref_parser.json
@@ -0,0 +1,939 @@
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+              "irrep": "e'",
+              "energy": -4.26,
+              "spin": "beta"
+            },
+            "coeff": 99.2
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              0.0,
+              0.0,
+              0.0
+            ],
+            "magnetic_dipole": [
+              0.0,
+              0.0,
+              0.0
+            ],
+            "electric_quadrupole": {
+              "trace": 0.0,
+              "anisotropy": 0.0,
+              "moment": [
+                [
+                  0.0,
+                  0.0,
+                  0.0
+                ],
+                [
+                  0.0,
+                  0.0,
+                  0.0
+                ],
+                [
+                  0.0,
+                  0.0,
+                  0.0
+                ]
+              ]
+            }
+          }
+        ]
+      }
+    ],
+    "a2\"": [
+      {
+        "tot_en": -1454.145293653629,
+        "osc_stre": 6.041295478674657e-06,
+        "rot_stre": 0.0,
+        "dominant_contributions": [
+          {
+            "occ_orb": {
+              "index": 7,
+              "irrep": "a1'",
+              "energy": -4.98,
+              "spin": "beta"
+            },
+            "virt_orb": {
+              "index": 6,
+              "irrep": "a2\"",
+              "energy": -3.28,
+              "spin": "beta"
+            },
+            "coeff": 56.1
+          },
+          {
+            "occ_orb": {
+              "index": 7,
+              "irrep": "a1'",
+              "energy": -5.2,
+              "spin": "alpha"
+            },
+            "virt_orb": {
+              "index": 6,
+              "irrep": "a2\"",
+              "energy": -3.43,
+              "spin": "alpha"
+            },
+            "coeff": 31.6
+          },
+          {
+            "occ_orb": {
+              "index": 6,
+              "irrep": "e\"",
+              "energy": -5.88,
+              "spin": "beta"
+            },
+            "virt_orb": {
+              "index": 7,
+              "irrep": "e'",
+              "energy": -4.26,
+              "spin": "beta"
+            },
+            "coeff": 5.6
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              0.0,
+              0.0,
+              -0.014212
+            ],
+            "magnetic_dipole": [
+              0.0,
+              0.0,
+              0.0
+            ],
+            "electric_quadrupole": {
+              "trace": 0.0,
+              "anisotropy": 0.0,
+              "moment": [
+                [
+                  0.0,
+                  0.0,
+                  0.0
+                ],
+                [
+                  0.0,
+                  0.0,
+                  0.0
+                ],
+                [
+                  0.0,
+                  0.0,
+                  0.0
+                ]
+              ]
+            }
+          }
+        ]
+      }
+    ],
+    "e\"": [
+      {
+        "tot_en": -1454.141269664336,
+        "osc_stre": 0.0,
+        "rot_stre": 0.0,
+        "dominant_contributions": [
+          {
+            "occ_orb": {
+              "index": 7,
+              "irrep": "e'",
+              "energy": -4.84,
+              "spin": "alpha"
+            },
+            "virt_orb": {
+              "index": 6,
+              "irrep": "a2\"",
+              "energy": -3.43,
+              "spin": "alpha"
+            },
+            "coeff": 94.7
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              0.0,
+              0.0,
+              0.0
+            ],
+            "magnetic_dipole": [
+              0.0,
+              -0.001293,
+              0.0
+            ],
+            "electric_quadrupole": {
+              "trace": 0.0,
+              "anisotropy": 0.089653,
+              "moment": [
+                [
+                  0.0,
+                  0.0,
+                  -0.051761
+                ],
+                [
+                  0.0,
+                  0.0,
+                  0.0
+                ],
+                [
+                  -0.051761,
+                  0.0,
+                  0.0
+                ]
+              ]
+            }
+          },
+          {
+            "electric_dipole": [
+              0.0,
+              0.0,
+              0.0
+            ],
+            "magnetic_dipole": [
+              0.001293,
+              0.0,
+              0.0
+            ],
+            "electric_quadrupole": {
+              "trace": 0.0,
+              "anisotropy": 0.089653,
+              "moment": [
+                [
+                  0.0,
+                  0.0,
+                  0.0
+                ],
+                [
+                  0.0,
+                  0.0,
+                  -0.051761
+                ],
+                [
+                  0.0,
+                  -0.051761,
+                  0.0
+                ]
+              ]
+            }
+          }
+        ]
+      }
+    ]
+  },
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/escf/h2o_ridft_rpat/escf.log b/turbomoleio/testfiles/outputs/TM_v7.6/escf/h2o_ridft_rpat/escf.log
new file mode 100644
index 0000000..8ea426e
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/escf/h2o_ridft_rpat/escf.log
@@ -0,0 +1,3734 @@
+
+ escf (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:19:08.451 
+
+
+
+
+                                e s c f
+
+                             TURBOMOLE GmbH
+
+
+          integral direct evaluation of 
+
+                    * excitation energies and transition moments 
+                    * dynamic response properties 
+                    * stabilities
+
+
+
+          references (see also programs dscf and ridft) 
+
+          implementation and benchmarks (review) 
+          F. Furche and D. Rappoport,  
+          "Density functional methods for excited states: 
+          equilibrium structure and electronic spectra",
+          ch. III of "Computational Photochemistry", ed. by 
+          M. Olivucci, vol. 16 of "Theoretical and Computational 
+          Chemistry", Elsevier, Amsterdam, 2005.
+
+          Bethe-Salpeter equation
+          K. Krause and W. Klopper,
+          J. Comput. Chem. 38 (2017) 383.
+
+          2c BSE, GW and hybrid TD-DFT
+          C. Holzer and W. Klopper
+          J. Chem. Phys. 150, 204116 (2019)
+
+          nonorthonormal Krylov space methods 
+          F. Furche, B. T. Krull, B. D. Nguyen, and J. Kwon, 
+          J. Chem. Phys. 144 (2016), 174105.
+
+          two-component GW quasi particle energies 
+          M. Kuehn and F. Weigend, 
+          J. Chem. Theory Comput. 11 (2015), 969.
+
+          two-component TDDFT with spin-orbit coupling 
+          M. Kuehn and F. Weigend, 
+          J. Chem. Theory Comput. 9 (2013), 5341.
+          M. Kuehn and F. Weigend, 
+          J. Chem. Phys. 142 (2015), 034116.
+
+          GW quasi particle energies
+          M. J. van Setten, F. Weigend, and F. Evers,
+          J. Chem. Theory Comput. 9 (2013), 232.
+
+          Fast GW methods: RIGW, contour deformation
+          J. Chem. Phys. 150, 204116 (2019)
+
+          current-density dependent meta-GGA Linear Response
+          J. E. Bates and F. Furche, 
+          J. Chem. Phys. 137 (2012), 164105.
+
+          spin-flip method 
+          M. Kuehn and F. Weigend, 
+          Chem. Phys. Chem. 12 (2011), 3331.
+
+          RI-J method 
+          R. Bauernschmitt, M. Haeser, O. Treutler, and R. Ahlrichs,
+          Chem. Phys. Lett. 264 (1997), 573.
+
+          density functional implementation               
+          R. Bauernschmitt and R. Ahlrichs,
+          Chem. Phys. Lett. 256 (1996), 454.
+          R. Bauernschmitt and R. Ahlrichs,
+          J. Chem. Phys. 104 (1996), 9047.
+
+          UHF extension (RPA and CIS)
+          C. Ochsenfeld, J. Gauss, and R. Ahlrichs, 
+          J. Chem. Phys. 103 (1995), 7401.
+
+          integral direct algorithm                 
+          H. Weiss, R. Ahlrichs, and M. Haeser, 
+          J. Chem. Phys. 99 (1993), 1262.
+
+          Seminumerical and pseudospectral algorithms
+          C. Holzer, J. Chem. Phys. 153 (2020), 184115.
+
+          Two-component static/dynamic polarizabilities,
+          and relativistic damped-response approach,
+          polarizabilities and damped response at GW-BSE level
+          M. Kehry, Y. J. Franzke, C. Holzer, and W. Klopper,
+          Mol. Phys. 118 (2020), e1755064
+
+          Nuclear spin-spin coupling constants
+          F. Mack, C. J. Schattenberg, M. Kaupp, F. Weigend,
+          J. Phys. Chem. A 2020, 124, 41, 8529
+
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.72557892    o      8.000     0
+          1.41713421    0.00000000    0.36278946    h      1.000     0
+         -1.41713421    0.00000000    0.36278946    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000   -0.60378908
+       center of nuclear charge:    0.00000000    0.00000000   -0.50790525
+
+   *************************************************************************
+   ridft_escf                                                               
+   *************************************************************************
+
+
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+ residuum convergence criterium   :  0.10E-04
+
+
+ integral neglect threshold       :  0.33E-10
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+ 
+             FOUND RI-J FLAG !
+ 
+  
+ AUXILIARY BASIS SET information:
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     39     37   def-SV(P)   [6s3p3d1f|8s3p3d1f]
+    h        2     10      5   def-SV(P)   [2s1p|4s2p]
+   ---------------------------------------------------------------------------
+   total:    3     59     47
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   21
+   total number of contracted shells         :   19
+   total number of cartesian basis functions :   53
+   total number of SCF-basis functions       :   47
+
+ RPA TRIPLET-EXCITATION-CALCULATION 
+ 
+             FOUND DFT-FLAG !
+ 
+ THERE IS NO NEED FOR RI IN TRIPLET CALCULATIONS.
+            RI-FLAG IS SWITCHED OFF
+
+ symmetry group of the molecule :   c2v
+
+ the group has the following generators :
+   c2(z)
+   mirror plane sigma(xz)
+
+    4 symmetry operations found
+
+ there are 4 real representations :   a1   a2   b1   b2  
+
+ maximum number of shells which are related by symmetry :  2
+
+ IRREPs of excited states :   a1   a2   b1   b2  
+
+    mo occupation :
+   irrep   mo's   occupied
+    a1       9        3
+    a2       1        0
+    b1       5        1
+    b2       3        1
+ 
+ number of basis functions   :    18
+ number of occupied orbitals :     5
+ 
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     2
+ partition function    : becke
+ partition sharpness   :                     3
+  
+
+ biggest AO integral is expected to be     4.776656448
+  MOs are in ASCII format !
+
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+ preparing DFT   numerical integration ....
+          Overall gridpoints after grid construction =          1098
+
+ Calculating ground state density on molecular grid
+
+ Integral of ground state density: N =   9.999336695654957    
+
+
+ all orbitals will be included in the transformation
+
+ number of non-frozen orbitals          :    18
+ number of non-frozen occupied orbitals :     5
+
+
+
+ dimension of super-tensorspace: 1
+
+          IRREP   tensor space dimension   number of roots
+
+           a1               24                  10
+           a2                9                   9
+           b1               19                  10
+           b2               13                  10
+
+ maximum number of Davidson iterations set to   35
+
+
+ machine precision: 2.22D-16
+
+
+ logfile trip_a1   will be constructed
+
+ logfile trip_a2   will be constructed
+
+ logfile trip_b1   will be constructed
+
+ logfile trip_b2   will be constructed
+
+
+                       Nonorthonormal Krylov Space Iteration
+
+
+ total number of roots to be determined: 39
+
+
+ maximum core memory set to          500 MB,
+ corresponding to   155298 vectors in CAO basis
+
+
+ maximum number of simultaneously treated vectors (including degeneracy):       58
+
+
+ Iteration IRREP Converged      Max. Euclidean
+                 roots          residual norm
+
+    1       a1       0        1.246374408123256D-01
+            a2       9        7.348166357137622D-15
+            b1       0        9.181206046462143D-02
+            b2      10        5.215985075398134D-14
+ 
+    2       a1      10        7.745012815871526D-14
+            a2       9        7.348166357137622D-15
+            b1      10        4.175781234104372D-14
+            b2      10        5.215985075398134D-14
+ 
+
+ converged!
+
+
+ Switching to fine grid
+
+ preparing DFT   numerical integration ....
+          Overall gridpoints after grid construction =          3891
+
+ Calculating ground state density on molecular grid
+
+ Integral of ground state density: N =   9.999998376409369    
+
+
+
+ Iteration IRREP Converged      Max. Euclidean
+                 roots          residual norm
+
+    3       a1       0        6.403940522260189D-04
+            a2       9        1.706585544322206D-13
+            b1       0        5.891873443448800D-04
+            b2       0        6.789901303557023D-04
+ 
+
+ NOTE: Residual norms are larger than 1.00D-05 due to mgrid option!
+
+ Eigenpairs written on logfile trip_a1  
+
+ Eigenpairs written on logfile trip_a2  
+
+ Eigenpairs written on logfile trip_b1  
+
+ Eigenpairs written on logfile trip_b2  
+
+
+
+ IRREP   Vector     Eigenvalue           Euclidean residual norm
+
+  a1        1    1.054766232029952D-01    1.298582917670337D-04
+            2    3.026046994133771D-01    1.099738037869553D-04
+            3    7.902543512639740D-01    4.552205590134016D-04
+            4    8.603798351365488D-01    2.827655638789335D-04
+            5    9.460562442523243D-01    1.199758740899852D-04
+            6    1.009429971377638D+00    6.403940522260189D-04
+            7    1.224509922904209D+00    3.748359443143058D-04
+            8    1.929758968467143D+00    5.798912085939602D-04
+            9    2.058098921634086D+00    5.012881530584084D-04
+           10    2.252781671673850D+00    4.300667852283489D-04
+
+  a2        1    1.120765400423354D-01    4.192021994801469D-15
+            2    5.842058186572742D-01    2.753518185042836D-15
+            3    1.474312621880384D+00    2.122997960535288D-15
+            4    1.744482247493362D+00    2.945476630319524D-15
+            5    7.604343181306200D+00    2.891828390794714D-15
+            6    8.869543285291950D+00    4.312910958139946D-15
+            7    1.029641062360514D+01    4.097264453572921D-15
+            8    1.113149001816987D+01    6.915470571309905D-15
+            9    4.512593472863269D+02    1.706585544322206D-13
+
+  b1        1    1.605557952129637D-01    8.148283965698304D-05
+            2    2.371925240336418D-01    9.531491512322061D-05
+            3    6.674184946834937D-01    7.109858668619430D-05
+            4    9.949683721775129D-01    1.947036479943374D-04
+            5    1.113098911396365D+00    8.868319995998766D-05
+            6    1.646768743710409D+00    5.636386120457392D-04
+            7    1.802348963498977D+00    1.206856050510259D-04
+            8    2.023160131345041D+00    1.332156682568466D-04
+            9    2.407356923953469D+00    5.891873443448800D-04
+           10    3.593079626443410D+00    5.377704909202448D-04
+
+  b2        1    6.456329812620863D-02    1.032952383281104D-04
+            2    7.109580265112532D-01    1.761158944801701D-04
+            3    1.128474645000850D+00    1.115067194593344D-04
+            4    1.327964921954495D+00    8.370100975008556D-05
+            5    1.677386384514268D+00    4.471284194887268D-04
+            6    3.022530110793249D+00    3.789684154731296D-04
+            7    7.060126011037987D+00    6.351851316669963D-04
+            8    7.611274156690730D+00    5.635921107676546D-04
+            9    8.452939957810736D+00    9.203724889538071D-05
+           10    9.029770179198403D+00    6.789901303557023D-04
+
+
+
+
+
+
+                    Selection rules for point group c2v 
+
+
+ Subduction with respect to c2v :
+
+    Polar vector representation: a1, b1, b2                  
+
+    Axial vector representation: a2, b1, b2                  
+
+    Symmetric second rank tensor representation: a1, a2, b1, b2              
+
+
+
+
+                            Ground state
+
+
+ Total energy:                           -76.34300618267000    
+
+ Charge:
+
+               elec          nuc         total
+
+           -10.000000    10.000000     0.000000
+
+
+ Electric dipole moment:
+
+               elec          nuc         total   
+
+    x        0.000000     0.000000     0.000000    Norm:              0.833024
+    y        0.000000     0.000000     0.000000
+    z        5.912076    -5.079052     0.833024    Norm / debye:      2.117351
+
+
+ Electric quadrupole moment:
+
+               elec          nuc         total   
+
+   xx       -7.255308     4.016539    -3.238769
+   yy       -5.263827     0.000000    -5.263827    1/3*trace:        -4.613667
+   zz       -9.813357     4.474951    -5.338406
+   xy        0.000000     0.000000     0.000000
+   xz        0.000000     0.000000     0.000000    Anisotropy:        2.063359
+   yz        0.000000     0.000000     0.000000
+
+
+
+ ==============================================================================
+
+                              I R R E P   a1  
+
+ ==============================================================================
+
+
+ Excitation is electric dipole allowed
+
+ Excitation is magnetic dipole forbidden
+
+ Excitation is electric quadrupole allowed
+
+
+
+
+                         1 triplet a1 excitation
+
+
+ Total energy:                           -76.01823453488805    
+
+ Excitation energy:                      0.3247716477819380    
+
+ Excitation energy / eV:                  8.837489972578018    
+
+ Excitation energy / nm:                  140.2935045937036    
+
+ Excitation energy / cm^(-1):             71279.13745877132    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.2354848144383120    
+
+    length representation:               0.1313093878710515    
+
+    mixed representation:                0.1758447236536340    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        3 a1             -8.44           4 a1              0.92       99.6
+ 
+
+ S^2 expectation value:                     2.00664831
+
+
+ Change of electron number:
+
+            -0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  1.042889
+    y        0.000000
+    z       -1.042889        Norm / debye:          2.650779
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.778761
+    y        0.000000
+    z       -0.778761        Norm / debye:          1.979429
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000000
+
+
+ Electric quadrupole transition moment:
+
+   xx       -1.162068
+   yy       -0.265591        1/3*trace:            -0.438110
+   zz        0.113330
+   xy        0.000000
+   xz        0.000000        Anisotropy:            1.134437
+   yz        0.000000
+
+
+
+
+                         2 triplet a1 excitation
+
+
+ Total energy:                           -75.79291100961957    
+
+ Excitation energy:                      0.5500951730504251    
+
+ Excitation energy / eV:                  14.96885768507983    
+
+ Excitation energy / nm:                  82.82812664459315    
+
+ Excitation energy / cm^(-1):             120731.9349550946    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1462784859243031    
+
+    length representation:               0.1744964493047580    
+
+    mixed representation:                0.1597656921978774    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b1            -13.01           2 b1              3.09       98.8
+ 
+
+ S^2 expectation value:                     2.01035042
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.631563
+    y        0.000000
+    z       -0.631563        Norm / debye:          1.605286
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.689795
+    y        0.000000
+    z       -0.689795        Norm / debye:          1.753297
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000000
+
+
+ Electric quadrupole transition moment:
+
+   xx       -2.392923
+   yy       -0.540236        1/3*trace:            -1.084303
+   zz       -0.319752
+   xy        0.000000
+   xz        0.000000        Anisotropy:            1.972194
+   yz        0.000000
+
+
+
+
+                         3 triplet a1 excitation
+
+
+ Total energy:                           -75.45404366868868    
+
+ Excitation energy:                      0.8889625139813119    
+
+ Excitation energy / eV:                  24.18991114822464    
+
+ Excitation energy / nm:                  51.25452642084957    
+
+ Excitation energy / cm^(-1):             195104.7194621920    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.5989946058452202E-01
+
+    length representation:               0.9084914009269274E-01
+
+    mixed representation:                0.7376865517358960E-01
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        3 a1             -8.44           5 a1             17.22       59.2
+        2 a1            -24.72           4 a1              0.92       25.5
+        1 b1            -13.01           3 b1             14.80       12.4
+ 
+
+ S^2 expectation value:                     2.01061141
+
+
+ Change of electron number:
+
+            -0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.317918
+    y        0.000000
+    z       -0.317918        Norm / debye:          0.808074
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.391529
+    y        0.000000
+    z       -0.391529        Norm / debye:          0.995176
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000000
+
+
+ Electric quadrupole transition moment:
+
+   xx       -0.974100
+   yy       -0.189188        1/3*trace:            -0.400979
+   zz       -0.039649
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.869381
+   yz        0.000000
+
+
+
+
+                         4 triplet a1 excitation
+
+
+ Total energy:                           -75.41543956234747    
+
+ Excitation energy:                      0.9275666203225237    
+
+ Excitation energy / eV:                  25.24038277966417    
+
+ Excitation energy / nm:                  49.12138024561211    
+
+ Excitation energy / cm^(-1):             203577.3414449330    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1571219125564624E-02
+
+    length representation:               0.4405119560493983E-02
+
+    mixed representation:                0.2630856914362120E-02
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        2 a1            -24.72           4 a1              0.92       70.8
+        3 a1             -8.44           5 a1             17.22       24.8
+ 
+
+ S^2 expectation value:                     2.00138506
+
+
+ Change of electron number:
+
+            -0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.050407
+    y        0.000000
+    z        0.050407        Norm / debye:          0.128123
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.084402
+    y        0.000000
+    z        0.084402        Norm / debye:          0.214530
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000000
+
+
+ Electric quadrupole transition moment:
+
+   xx       -0.760907
+   yy       -0.665696        1/3*trace:            -0.774584
+   zz       -0.897149
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.201491
+   yz        0.000000
+
+
+
+
+                         5 triplet a1 excitation
+
+
+ Total energy:                           -75.37035195620906    
+
+ Excitation energy:                      0.9726542264609372    
+
+ Excitation energy / eV:                  26.46727949265346    
+
+ Excitation energy / nm:                  46.84434758052210    
+
+ Excitation energy / cm^(-1):             213472.9271513084    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1846161838205189    
+
+    length representation:               0.2839929522540723    
+
+    mixed representation:                0.2289753154317505    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b1            -13.01           3 b1             14.80       84.1
+        3 a1             -8.44           5 a1             17.22       15.1
+ 
+
+ S^2 expectation value:                     2.00319734
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.533582
+    y        0.000000
+    z        0.533582        Norm / debye:          1.356241
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.661790
+    y        0.000000
+    z        0.661790        Norm / debye:          1.682115
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000000
+
+
+ Electric quadrupole transition moment:
+
+   xx       -0.451837
+   yy       -0.432177        1/3*trace:            -0.522345
+   zz       -0.683021
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.241615
+   yz        0.000000
+
+
+
+
+                         6 triplet a1 excitation
+
+
+ Total energy:                           -75.33830226042343    
+
+ Excitation energy:                       1.004703922246568    
+
+ Excitation energy / eV:                  27.33939646180423    
+
+ Excitation energy / nm:                  45.35002964666255    
+
+ Excitation energy / cm^(-1):             220507.0222979070    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.4724632824940223E-02
+
+    length representation:               0.7296036371497148E-02
+
+    mixed representation:                0.5871208813586277E-02
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b2             -6.40           2 b2             23.42       92.3
+ 
+
+ S^2 expectation value:                     2.00929994
+
+
+ Change of electron number:
+
+            -0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.083987
+    y        0.000000
+    z       -0.083987        Norm / debye:          0.213475
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.104369
+    y        0.000000
+    z       -0.104369        Norm / debye:          0.265281
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000000
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.512091
+   yy        1.833394        1/3*trace:             1.104253
+   zz        0.967275
+   xy        0.000000
+   xz        0.000000        Anisotropy:            1.162583
+   yz        0.000000
+
+
+
+
+                         7 triplet a1 excitation
+
+
+ Total energy:                           -75.23643041802295    
+
+ Excitation energy:                       1.106575764647053    
+
+ Excitation energy / eV:                  30.11147152393163    
+
+ Excitation energy / nm:                  41.17508634804833    
+
+ Excitation energy / cm^(-1):             242865.3072874820    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.7926866681929272E-01
+
+    length representation:               0.5343328082331574E-01
+
+    mixed representation:                0.6508137164077843E-01
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        3 a1             -8.44           6 a1             23.83       94.5
+ 
+
+ S^2 expectation value:                     2.00520807
+
+
+ Change of electron number:
+
+            -0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.327798
+    y        0.000000
+    z       -0.327798        Norm / debye:          0.833185
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.269129
+    y        0.000000
+    z       -0.269129        Norm / debye:          0.684064
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000000
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.279761
+   yy        0.234514        1/3*trace:             0.797572
+   zz        1.878441
+   xy        0.000000
+   xz        0.000000        Anisotropy:            1.621777
+   yz        0.000000
+
+
+
+
+                         8 triplet a1 excitation
+
+
+ Total energy:                           -74.95384853558053    
+
+ Excitation energy:                       1.389157647089467    
+
+ Excitation energy / eV:                  37.80091907753653    
+
+ Excitation energy / nm:                  32.79926706336272    
+
+ Excitation energy / cm^(-1):             304884.8615790416    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.2793429214641355E-01
+
+    length representation:               0.4811610985141787E-01
+
+    mixed representation:                0.3666182578020950E-01
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        3 a1             -8.44           7 a1             30.18       99.0
+ 
+
+ S^2 expectation value:                     2.00103881
+
+
+ Change of electron number:
+
+            -0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.173676
+    y        0.000000
+    z       -0.173676        Norm / debye:          0.441443
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.227937
+    y        0.000000
+    z       -0.227937        Norm / debye:          0.579363
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000000
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.539242
+   yy        0.125974        1/3*trace:             0.270930
+   zz        0.147573
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.402903
+   yz        0.000000
+
+
+
+
+                         9 triplet a1 excitation
+
+
+ Total energy:                           -74.90839859812498    
+
+ Excitation energy:                       1.434607584545016    
+
+ Excitation energy / eV:                  39.03767533154121    
+
+ Excitation energy / nm:                  31.76015040687963    
+
+ Excitation energy / cm^(-1):             314859.9698174365    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.3118784722374361E-01
+
+    length representation:               0.4405808732321431E-01
+
+    mixed representation:                0.3706854321937622E-01
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b1            -13.01           4 b1             27.75       95.8
+ 
+
+ S^2 expectation value:                     2.00332547
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.180581
+    y        0.000000
+    z        0.180581        Norm / debye:          0.458994
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.214631
+    y        0.000000
+    z        0.214631        Norm / debye:          0.545541
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000000
+
+
+ Electric quadrupole transition moment:
+
+   xx       -0.780046
+   yy       -0.182657        1/3*trace:            -0.406900
+   zz       -0.257997
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.563509
+   yz        0.000000
+
+
+
+
+                        10 triplet a1 excitation
+
+
+ Total energy:                           -74.84207924518309    
+
+ Excitation energy:                       1.500926937486915    
+
+ Excitation energy / eV:                  40.84231751818128    
+
+ Excitation energy / nm:                  30.35680919704808    
+
+ Excitation energy / cm^(-1):             329415.3853126227    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.9496846248271561E-02
+
+    length representation:               0.9423586862392063E-02
+
+    mixed representation:                0.9460145640494614E-02
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        2 a1            -24.72           5 a1             17.22       95.7
+ 
+
+ S^2 expectation value:                     2.00208720
+
+
+ Change of electron number:
+
+            -0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.097422
+    y        0.000000
+    z        0.097422        Norm / debye:          0.247623
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.097045
+    y        0.000000
+    z        0.097045        Norm / debye:          0.246666
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000000
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.713084
+   yy       -0.439145        1/3*trace:             0.100753
+   zz        0.028320
+   xy        0.000000
+   xz        0.000000        Anisotropy:            1.003757
+   yz        0.000000
+
+
+
+ ==============================================================================
+
+                              I R R E P   a2  
+
+ ==============================================================================
+
+
+ Excitation is electric dipole forbidden
+
+ Excitation is magnetic dipole allowed
+
+ Excitation is electric quadrupole allowed
+
+
+
+
+                         1 triplet a2 excitation
+
+
+ Total energy:                           -76.00822783802636    
+
+ Excitation energy:                      0.3347783446436394    
+
+ Excitation energy / eV:                  9.109786165234871    
+
+ Excitation energy / nm:                  136.1000596036183    
+
+ Excitation energy / cm^(-1):             73475.35355702009    
+
+
+ Oscillator strength:
+
+    velocity representation:              0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    mixed representation:                 0.000000000000000    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b2             -6.40           2 b1              3.09       99.9
+ 
+
+ S^2 expectation value:                     2.00277720
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.001046
+    y        0.000000
+    z        0.001046        Norm / Bohr mag.:      0.286713
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.282669
+   xz        0.000000        Anisotropy:            0.489597
+   yz        0.000000
+
+
+
+
+                         2 triplet a2 excitation
+
+
+ Total energy:                           -75.57867260453982    
+
+ Excitation energy:                      0.7643335781301736    
+
+ Excitation energy / eV:                  20.79858380053380    
+
+ Excitation energy / nm:                  59.61186838273395    
+
+ Excitation energy / cm^(-1):             167751.8297917295    
+
+
+ Oscillator strength:
+
+    velocity representation:              0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    mixed representation:                 0.000000000000000    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b2             -6.40           3 b1             14.80       99.9
+ 
+
+ S^2 expectation value:                     2.00080015
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.001276
+    y        0.000000
+    z        0.001276        Norm / Bohr mag.:      0.349720
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy       -0.467253
+   xz        0.000000        Anisotropy:            0.809306
+   yz        0.000000
+
+
+
+
+                         3 triplet a2 excitation
+
+
+ Total energy:                           -75.12879342459158    
+
+ Excitation energy:                       1.214212758078412    
+
+ Excitation energy / eV:                  33.04042439474003    
+
+ Excitation energy / nm:                  37.52501557643623    
+
+ Excitation energy / cm^(-1):             266488.8966704878    
+
+
+ Oscillator strength:
+
+    velocity representation:              0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    mixed representation:                 0.000000000000000    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b2             -6.40           4 b1             27.75       92.9
+ 
+
+ S^2 expectation value:                     2.00217052
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000055
+    y        0.000000
+    z       -0.000055        Norm / Bohr mag.:      0.015203
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy       -0.599554
+   xz        0.000000        Anisotropy:            1.038458
+   yz        0.000000
+
+
+
+
+                         4 triplet a2 excitation
+
+
+ Total energy:                           -75.02221768806029    
+
+ Excitation energy:                       1.320788494609701    
+
+ Excitation energy / eV:                  35.94049898360250    
+
+ Excitation energy / nm:                  34.49708476864357    
+
+ Excitation energy / cm^(-1):             289879.5670872732    
+
+
+ Oscillator strength:
+
+    velocity representation:              0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    mixed representation:                 0.000000000000000    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b1            -13.01           2 b2             23.42       92.9
+ 
+
+ S^2 expectation value:                     2.00056588
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000574
+    y        0.000000
+    z       -0.000574        Norm / Bohr mag.:      0.157201
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy       -0.431211
+   xz        0.000000        Anisotropy:            0.746880
+   yz        0.000000
+
+
+
+
+                         5 triplet a2 excitation
+
+
+ Total energy:                           -73.58540882603756    
+
+ Excitation energy:                       2.757597356632437    
+
+ Excitation energy / eV:                  75.03807414867001    
+
+ Excitation energy / nm:                  16.52284462429342    
+
+ Excitation energy / cm^(-1):             605222.6614662003    
+
+
+ Oscillator strength:
+
+    velocity representation:              0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    mixed representation:                 0.000000000000000    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        3 a1             -8.44           1 a2             67.90       97.7
+ 
+
+ S^2 expectation value:                     2.00076842
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000514
+    y        0.000000
+    z       -0.000514        Norm / Bohr mag.:      0.140882
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.157209
+   xz        0.000000        Anisotropy:            0.272294
+   yz        0.000000
+
+
+
+
+                         6 triplet a2 excitation
+
+
+ Total energy:                           -73.36482833618534    
+
+ Excitation energy:                       2.978177846484650    
+
+ Excitation energy / eV:                  81.04037724541126    
+
+ Excitation energy / nm:                  15.29907044127052    
+
+ Excitation energy / cm^(-1):             653634.4830161399    
+
+
+ Oscillator strength:
+
+    velocity representation:              0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    mixed representation:                 0.000000000000000    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b1            -13.01           3 b2             68.79       96.7
+ 
+
+ S^2 expectation value:                     2.00028703
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000644
+    y        0.000000
+    z       -0.000644        Norm / Bohr mag.:      0.176609
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy       -0.110574
+   xz        0.000000        Anisotropy:            0.191521
+   yz        0.000000
+
+
+
+
+                         7 triplet a2 excitation
+
+
+ Total energy:                           -73.13420412838164    
+
+ Excitation energy:                       3.208802054288351    
+
+ Excitation energy / eV:                  87.31598393035017    
+
+ Excitation energy / nm:                  14.19948999319157    
+
+ Excitation energy / cm^(-1):             704250.6458543373    
+
+
+ Oscillator strength:
+
+    velocity representation:              0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    mixed representation:                 0.000000000000000    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b2             -6.40           5 b1             81.78       97.4
+ 
+
+ S^2 expectation value:                     2.00024438
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000115
+    y        0.000000
+    z       -0.000115        Norm / Bohr mag.:      0.031523
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.238662
+   xz        0.000000        Anisotropy:            0.413375
+   yz        0.000000
+
+
+
+
+                         8 triplet a2 excitation
+
+
+ Total energy:                           -73.00661741363095    
+
+ Excitation energy:                       3.336388769039044    
+
+ Excitation energy / eV:                  90.78779657146006    
+
+ Excitation energy / nm:                  13.65648784183004    
+
+ Excitation energy / cm^(-1):             732252.6929564719    
+
+
+ Oscillator strength:
+
+    velocity representation:              0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    mixed representation:                 0.000000000000000    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        2 a1            -24.72           1 a2             67.90       99.0
+ 
+
+ S^2 expectation value:                     2.00070424
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000688
+    y        0.000000
+    z       -0.000688        Norm / Bohr mag.:      0.188478
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy       -0.458118
+   xz        0.000000        Anisotropy:            0.793484
+   yz        0.000000
+
+
+
+
+                         9 triplet a2 excitation
+
+
+ Total energy:                           -55.10014038527046    
+
+ Excitation energy:                       21.24286579739953    
+
+ Excitation energy / eV:                  578.0480369991816    
+
+ Excitation energy / nm:                  2.144877866035273    
+
+ Excitation energy / cm^(-1):             4662270.125893923    
+
+
+ Oscillator strength:
+
+    velocity representation:              0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    mixed representation:                 0.000000000000000    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 a1           -510.23           1 a2             67.90      100.0
+ 
+
+ S^2 expectation value:                     2.00000112
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / debye:          0.000000
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000003
+    y        0.000000
+    z        0.000003        Norm / Bohr mag.:      0.000698
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.015409
+   xz        0.000000        Anisotropy:            0.026689
+   yz        0.000000
+
+
+
+ ==============================================================================
+
+                              I R R E P   b1  
+
+ ==============================================================================
+
+
+ Excitation is electric dipole allowed
+
+ Excitation is magnetic dipole allowed
+
+ Excitation is electric quadrupole allowed
+
+
+
+
+                         1 triplet b1 excitation
+
+
+ Total energy:                           -75.94231204094471    
+
+ Excitation energy:                      0.4006941417252862    
+
+ Excitation energy / eV:                  10.90344703348489    
+
+ Excitation energy / nm:                  113.7110526842641    
+
+ Excitation energy / cm^(-1):             87942.19877881065    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.2112777933009466    
+
+    length representation:               0.2262610442217877    
+
+    mixed representation:                0.2186411080587253    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        3 a1             -8.44           2 b1              3.09       97.4
+ 
+
+ S^2 expectation value:                     2.00688187
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x       -0.889336        Norm:                  0.889336
+    y        0.000000
+    z        0.000000        Norm / debye:          2.260485
+
+
+ Electric transition dipole moment (length rep.):
+
+    x       -0.920331        Norm:                  0.920331
+    y        0.000000
+    z        0.000000        Norm / debye:          2.339266
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.001742
+    y        0.001742
+    z        0.000000        Norm / Bohr mag.:      0.477381
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz       -0.372315        Anisotropy:            0.644868
+   yz        0.000000
+
+
+
+
+                         2 triplet b1 excitation
+
+
+ Total energy:                           -75.85598203128360    
+
+ Excitation energy:                      0.4870241513863987    
+
+ Excitation energy / eV:                  13.25260712773335    
+
+ Excitation energy / nm:                  93.55460613256245    
+
+ Excitation energy / cm^(-1):             106889.4457675107    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.2875797779413072    
+
+    length representation:               0.2777796399824467    
+
+    mixed representation:                0.2826372360160074    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b1            -13.01           4 a1              0.92       97.3
+ 
+
+ S^2 expectation value:                     2.00529004
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.941130        Norm:                  0.941130
+    y        0.000000
+    z        0.000000        Norm / debye:          2.392132
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.924955        Norm:                  0.924955
+    y        0.000000
+    z        0.000000        Norm / debye:          2.351019
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000309
+    y       -0.000309
+    z        0.000000        Norm / Bohr mag.:      0.084795
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz        0.319097        Anisotropy:            0.552693
+   yz        0.000000
+
+
+
+
+                         3 triplet b1 excitation
+
+
+ Total energy:                           -75.52604933271800    
+
+ Excitation energy:                      0.8169568499519995    
+
+ Excitation energy / eV:                  22.23053649783910    
+
+ Excitation energy / nm:                  55.77204311669225    
+
+ Excitation energy / cm^(-1):             179301.3029410504    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.2648189714069807    
+
+    length representation:               0.3581528903420834    
+
+    mixed representation:                0.3079702583478276    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        3 a1             -8.44           3 b1             14.80       98.5
+ 
+
+ S^2 expectation value:                     2.00441322
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.697302        Norm:                  0.697302
+    y        0.000000
+    z        0.000000        Norm / debye:          1.772377
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.810924        Norm:                  0.810924
+    y        0.000000
+    z        0.000000        Norm / debye:          2.061179
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.002865
+    y       -0.002865
+    z        0.000000        Norm / Bohr mag.:      0.785335
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz       -0.556726        Anisotropy:            0.964278
+   yz        0.000000
+
+
+
+
+                         4 triplet b1 excitation
+
+
+ Total energy:                           -75.34552516922788    
+
+ Excitation energy:                      0.9974810134421170    
+
+ Excitation energy / eV:                  27.14285102882654    
+
+ Excitation energy / nm:                  45.67841597582850    
+
+ Excitation energy / cm^(-1):             218921.7770554704    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.6036340635105417E-01
+
+    length representation:               0.8414035200812718E-01
+
+    mixed representation:                0.7126709099428233E-01
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        2 a1            -24.72           2 b1              3.09       92.0
+ 
+
+ S^2 expectation value:                     2.00345617
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x       -0.301287        Norm:                  0.301287
+    y        0.000000
+    z        0.000000        Norm / debye:          0.765801
+
+
+ Electric transition dipole moment (length rep.):
+
+    x       -0.355710        Norm:                  0.355710
+    y        0.000000
+    z        0.000000        Norm / debye:          0.904130
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000818
+    y        0.000818
+    z        0.000000        Norm / Bohr mag.:      0.224113
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz       -0.598330        Anisotropy:            1.036339
+   yz        0.000000
+
+
+
+
+                         5 triplet b1 excitation
+
+
+ Total energy:                           -75.28797115415371    
+
+ Excitation energy:                       1.055035028516288    
+
+ Excitation energy / eV:                  28.70897613418397    
+
+ Excitation energy / nm:                  43.18657810260236    
+
+ Excitation energy / cm^(-1):             231553.4232591764    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1284942502686530    
+
+    length representation:               0.2214315864696532    
+
+    mixed representation:                0.1686792390580907    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b1            -13.01           5 a1             17.22       90.4
+ 
+
+ S^2 expectation value:                     2.00426079
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x       -0.427419        Norm:                  0.427419
+    y        0.000000
+    z        0.000000        Norm / debye:          1.086399
+
+
+ Electric transition dipole moment (length rep.):
+
+    x       -0.561089        Norm:                  0.561089
+    y        0.000000
+    z        0.000000        Norm / debye:          1.426157
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000368
+    y       -0.000368
+    z        0.000000        Norm / Bohr mag.:      0.100836
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz       -0.215802        Anisotropy:            0.373781
+   yz        0.000000
+
+
+
+
+                         6 triplet b1 excitation
+
+
+ Total energy:                           -75.05974130599394    
+
+ Excitation energy:                       1.283264876676054    
+
+ Excitation energy / eV:                  34.91942895027831    
+
+ Excitation energy / nm:                  35.50580514446820    
+
+ Excitation energy / cm^(-1):             281644.0848987581    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1978792631886659    
+
+    length representation:               0.1701379379535982    
+
+    mixed representation:                0.1834850669746642    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        3 a1             -8.44           4 b1             27.75       78.9
+        1 b1            -13.01           6 a1             23.83       21.0
+ 
+
+ S^2 expectation value:                     2.00200847
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.480936        Norm:                  0.480936
+    y        0.000000
+    z        0.000000        Norm / debye:          1.222428
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.445952        Norm:                  0.445952
+    y        0.000000
+    z        0.000000        Norm / debye:          1.133505
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.001610
+    y       -0.001610
+    z        0.000000        Norm / Bohr mag.:      0.441305
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz       -0.672210        Anisotropy:            1.164301
+   yz        0.000000
+
+
+
+
+                         7 triplet b1 excitation
+
+
+ Total energy:                           -75.00049027457096    
+
+ Excitation energy:                       1.342515908099035    
+
+ Excitation energy / eV:                  36.53173223981016    
+
+ Excitation energy / nm:                  33.93878045327331    
+
+ Excitation energy / cm^(-1):             294648.1831389109    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1015236080691838E-02
+
+    length representation:               0.5612486793166832E-02
+
+    mixed representation:                0.2387048197005959E-02
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b1            -13.01           6 a1             23.83       78.8
+        3 a1             -8.44           4 b1             27.75       20.9
+ 
+
+ S^2 expectation value:                     2.00022480
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x       -0.033680        Norm:                  0.033680
+    y        0.000000
+    z        0.000000        Norm / debye:          0.085606
+
+
+ Electric transition dipole moment (length rep.):
+
+    x       -0.079189        Norm:                  0.079189
+    y        0.000000
+    z        0.000000        Norm / debye:          0.201279
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000729
+    y       -0.000729
+    z        0.000000        Norm / Bohr mag.:      0.199718
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz        0.222030        Anisotropy:            0.384568
+   yz        0.000000
+
+
+
+
+                         8 triplet b1 excitation
+
+
+ Total energy:                           -74.92062784645103    
+
+ Excitation energy:                       1.422378336218968    
+
+ Excitation energy / eV:                  38.70490041047981    
+
+ Excitation energy / nm:                  32.03321612807926    
+
+ Excitation energy / cm^(-1):             312175.9600573385    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.5774687727203557E-03
+
+    length representation:               0.1383020408469612E-02
+
+    mixed representation:                0.8936728136886297E-03
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        2 a1            -24.72           3 b1             14.80       98.8
+ 
+
+ S^2 expectation value:                     2.00125064
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x       -0.024678        Norm:                  0.024678
+    y        0.000000
+    z        0.000000        Norm / debye:          0.062725
+
+
+ Electric transition dipole moment (length rep.):
+
+    x       -0.038190        Norm:                  0.038190
+    y        0.000000
+    z        0.000000        Norm / debye:          0.097071
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000984
+    y        0.000984
+    z        0.000000        Norm / Bohr mag.:      0.269581
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz       -0.680881        Anisotropy:            1.179320
+   yz        0.000000
+
+
+
+
+                         9 triplet b1 excitation
+
+
+ Total energy:                           -74.79144022404836    
+
+ Excitation energy:                       1.551565958621634    
+
+ Excitation energy / eV:                  42.22027598393910    
+
+ Excitation energy / nm:                  29.36604300114780    
+
+ Excitation energy / cm^(-1):             340529.3657751746    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.8459011752145730E-02
+
+    length representation:               0.3114612763589440E-01
+
+    mixed representation:                0.1623161913383448E-01
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b1            -13.01           7 a1             30.18       99.2
+ 
+
+ S^2 expectation value:                     2.00101712
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x       -0.090432        Norm:                  0.090432
+    y        0.000000
+    z        0.000000        Norm / debye:          0.229856
+
+
+ Electric transition dipole moment (length rep.):
+
+    x       -0.173525        Norm:                  0.173525
+    y        0.000000
+    z        0.000000        Norm / debye:          0.441060
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000428
+    y       -0.000428
+    z        0.000000        Norm / Bohr mag.:      0.117377
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz       -0.298321        Anisotropy:            0.516707
+   yz        0.000000
+
+
+
+
+                        10 triplet b1 excitation
+
+
+ Total energy:                           -74.44746414239671    
+
+ Excitation energy:                       1.895542040273285    
+
+ Excitation energy / eV:                  51.58034541476646    
+
+ Excitation energy / nm:                  24.03711006769916    
+
+ Excitation energy / cm^(-1):             416023.3892653038    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.9226550791944600E-01
+
+    length representation:               0.9313921044836769E-01
+
+    mixed representation:                0.9270132986767134E-01
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        2 a1            -24.72           4 b1             27.75       99.2
+ 
+
+ S^2 expectation value:                     2.00096822
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x       -0.270208        Norm:                  0.270208
+    y        0.000000
+    z        0.000000        Norm / debye:          0.686806
+
+
+ Electric transition dipole moment (length rep.):
+
+    x       -0.271485        Norm:                  0.271485
+    y        0.000000
+    z        0.000000        Norm / debye:          0.690050
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000977
+    y        0.000977
+    z        0.000000        Norm / Bohr mag.:      0.267685
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz        0.378952        Anisotropy:            0.656364
+   yz        0.000000
+
+
+
+ ==============================================================================
+
+                              I R R E P   b2  
+
+ ==============================================================================
+
+
+ Excitation is electric dipole allowed
+
+ Excitation is magnetic dipole allowed
+
+ Excitation is electric quadrupole allowed
+
+
+
+
+                         1 triplet b2 excitation
+
+
+ Total energy:                           -76.08891309318071    
+
+ Excitation energy:                      0.2540930894892827    
+
+ Excitation energy / eV:                  6.914227722152135    
+
+ Excitation energy / nm:                  179.3175593699954    
+
+ Excitation energy / cm^(-1):             55766.98697908238    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.9695632035150084E-01
+
+    length representation:               0.1444211774765394E-01
+
+    mixed representation:                0.3741997588047901E-01
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b2             -6.40           4 a1              0.92      100.0
+ 
+
+ S^2 expectation value:                     2.00456917
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.756549
+    y        0.756549
+    z        0.000000        Norm / debye:          1.922971
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.291988
+    y        0.291988
+    z        0.000000        Norm / debye:          0.742164
+
+
+ Magnetic transition dipole moment / i:
+
+    x       -0.000282        Norm:                  0.000282
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.077394
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.170900
+   yz       -0.098669
+
+
+
+
+                         2 triplet b2 excitation
+
+
+ Total energy:                           -75.49982291284590    
+
+ Excitation energy:                      0.8431832698240953    
+
+ Excitation energy / eV:                  22.94419399909946    
+
+ Excitation energy / nm:                  54.03730634919430    
+
+ Excitation energy / cm^(-1):             185057.3367570618    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1054128736572616    
+
+    length representation:               0.1866850354372666    
+
+    mixed representation:                0.1402818807054211    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b2             -6.40           5 a1             17.22       99.8
+ 
+
+ S^2 expectation value:                     2.00170449
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.433043
+    y        0.433043
+    z        0.000000        Norm / debye:          1.100695
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.576288
+    y        0.576288
+    z        0.000000        Norm / debye:          1.464788
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.001725        Norm:                  0.001725
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.472753
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.451549
+   yz       -0.260702
+
+
+
+
+                         3 triplet b2 excitation
+
+
+ Total energy:                           -75.28070931032175    
+
+ Excitation energy:                       1.062296872348239    
+
+ Excitation energy / eV:                  28.90658104361985    
+
+ Excitation energy / nm:                  42.89135536969138    
+
+ Excitation energy / cm^(-1):             233147.2137523948    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1341054218274605E-01
+
+    length representation:               0.1184729127031465E-01
+
+    mixed representation:                0.1260470544407261E-01
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b2             -6.40           6 a1             23.83       84.2
+        3 a1             -8.44           2 b2             23.42       15.7
+ 
+
+ S^2 expectation value:                     2.00347830
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.137609
+    y       -0.137609
+    z        0.000000        Norm / debye:          0.349769
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.129340
+    y       -0.129340
+    z        0.000000        Norm / debye:          0.328751
+
+
+ Magnetic transition dipole moment / i:
+
+    x       -0.000399        Norm:                  0.000399
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.109318
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz        0.000000        Anisotropy:            1.470922
+   yz        0.849237
+
+
+
+
+                         4 triplet b2 excitation
+
+
+ Total energy:                           -75.19063257920865    
+
+ Excitation energy:                       1.152373603461349    
+
+ Excitation energy / eV:                  31.35769465963726    
+
+ Excitation energy / nm:                  39.53869866781290    
+
+ Excitation energy / cm^(-1):             252916.7710481079    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1345247583028893E-01
+
+    length representation:               0.1706350575088063E-04
+
+    mixed representation:                0.4791100068812150E-03
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        3 a1             -8.44           2 b2             23.42       84.2
+        1 b2             -6.40           6 a1             23.83       15.7
+ 
+
+ S^2 expectation value:                     2.00049476
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.132327
+    y        0.132327
+    z        0.000000        Norm / debye:          0.336345
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.004713
+    y       -0.004713
+    z        0.000000        Norm / debye:          0.011979
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000723        Norm:                  0.000723
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.198106
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.508370
+   yz       -0.293507
+
+
+
+
+                         5 triplet b2 excitation
+
+
+ Total energy:                           -75.04786665948561    
+
+ Excitation energy:                       1.295139523184382    
+
+ Excitation energy / eV:                  35.24255466079512    
+
+ Excitation energy / nm:                  35.18026578941286    
+
+ Excitation energy / cm^(-1):             284250.2685558664    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.3186600307892787    
+
+    length representation:               0.5275290117476400    
+
+    mixed representation:                0.4100029403867011    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b2             -6.40           7 a1             30.18       99.5
+ 
+
+ S^2 expectation value:                     2.00216015
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.607507
+    y       -0.607507
+    z        0.000000        Norm / debye:          1.544140
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.781647
+    y       -0.781647
+    z        0.000000        Norm / debye:          1.986763
+
+
+ Magnetic transition dipole moment / i:
+
+    x       -0.002174        Norm:                  0.002174
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.595913
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.520233
+   yz        0.300356
+
+
+
+
+                         6 triplet b2 excitation
+
+
+ Total energy:                           -74.60446365779657    
+
+ Excitation energy:                       1.738542524873421    
+
+ Excitation energy / eV:                  47.30816940272273    
+
+ Excitation energy / nm:                  26.20778727475611    
+
+ Excitation energy / cm^(-1):             381565.9786028396    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1046310835710460    
+
+    length representation:               0.7023608050783973E-01
+
+    mixed representation:                0.8572559249908102E-01
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        2 a1            -24.72           2 b2             23.42       99.4
+ 
+
+ S^2 expectation value:                     2.00114320
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.300458
+    y        0.300458
+    z        0.000000        Norm / debye:          0.763693
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.246169
+    y        0.246169
+    z        0.000000        Norm / debye:          0.625704
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.001221        Norm:                  0.001221
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.334727
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.063929
+   yz       -0.036909
+
+
+
+
+                         7 triplet b2 excitation
+
+
+ Total energy:                           -73.68591641921864    
+
+ Excitation energy:                       2.657089763451357    
+
+ Excitation energy / eV:                  72.30312221252646    
+
+ Excitation energy / nm:                  17.14784095243236    
+
+ Excitation energy / cm^(-1):             583163.7945702369    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.2859321587655434E-01
+
+    length representation:               0.6977753602944474E-01
+
+    mixed representation:                0.4466726039308838E-01
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b2             -6.40           8 a1             67.45       91.8
+ 
+
+ S^2 expectation value:                     2.00091171
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.127050
+    y        0.127050
+    z        0.000000        Norm / debye:          0.322931
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.198472
+    y        0.198472
+    z        0.000000        Norm / debye:          0.504471
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000860        Norm:                  0.000860
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.235747
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.129434
+   yz       -0.074729
+
+
+
+
+                         8 triplet b2 excitation
+
+
+ Total energy:                           -73.58415240678939    
+
+ Excitation energy:                       2.758853775880616    
+
+ Excitation energy / eV:                  75.07226307058782    
+
+ Excitation energy / nm:                  16.51531989782835    
+
+ Excitation energy / cm^(-1):             605498.4136166987    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.4463135276964550    
+
+    length representation:                1.098716013399029    
+
+    mixed representation:                0.7002655352626644    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        3 a1             -8.44           3 b2             68.79       91.4
+ 
+
+ S^2 expectation value:                     2.00107413
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.492608
+    y        0.492608
+    z        0.000000        Norm / debye:          1.252094
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.772901
+    y        0.772901
+    z        0.000000        Norm / debye:          1.964534
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.003078        Norm:                  0.003078
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.843583
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz        0.000000        Anisotropy:            1.272895
+   yz       -0.734906
+
+
+
+
+                         9 triplet b2 excitation
+
+
+ Total energy:                           -73.43561216778127    
+
+ Excitation energy:                       2.907394014888717    
+
+ Excitation energy / eV:                  79.11425036142377    
+
+ Excitation energy / nm:                  15.67154380406330    
+
+ Excitation energy / cm^(-1):             638099.2277170916    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1200979302622326    
+
+    length representation:               0.3280400058904574    
+
+    mixed representation:                0.1984865883395009    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b1            -13.01           1 a2             67.90       95.3
+ 
+
+ S^2 expectation value:                     2.00068207
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.248921
+    y        0.248921
+    z        0.000000        Norm / debye:          0.632699
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.411393
+    y        0.411393
+    z        0.000000        Norm / debye:          1.045665
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.001170        Norm:                  0.001170
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.320652
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.340846
+   yz       -0.196787
+
+
+
+
+                        10 triplet b2 excitation
+
+
+ Total energy:                           -73.33804858243694    
+
+ Excitation energy:                       3.004957600233055    
+
+ Excitation energy / eV:                  81.76909173399416    
+
+ Excitation energy / nm:                  15.16272730652381    
+
+ Excitation energy / cm^(-1):             659511.9595803081    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.2563394030976651    
+
+    length representation:               0.4465036699568586    
+
+    mixed representation:                0.3383141797762221    
+
+
+ Rotatory strength:
+
+    velocity representation:              0.000000000000000    
+
+    velocity rep. / 10^(-40)erg*cm^3:     0.000000000000000    
+
+    length representation:                0.000000000000000    
+
+    length rep. / 10^(-40)erg*cm^3:       0.000000000000000    
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+        1 b2             -6.40           9 a1             77.83       97.4
+ 
+
+ S^2 expectation value:                     2.00125766
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000000        Norm:                  0.357713
+    y        0.357713
+    z        0.000000        Norm / debye:          0.909221
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000000        Norm:                  0.472105
+    y        0.472105
+    z        0.000000        Norm / debye:          1.199981
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.002567        Norm:                  0.002567
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.703551
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000000
+   yy        0.000000        1/3*trace:             0.000000
+   zz        0.000000
+   xy        0.000000
+   xz        0.000000        Anisotropy:            0.789818
+   yz       -0.456002
+
+ SUMMARY OF EXCITATION ENERGIES AND DIPOLE OSCILLATOR STRENGTHS (velocity/length):
+
+ -----------------------------------------------------------------------------------------------
+ |    Exc.   | energy (Eh) | energy (eV) | energy (cm-1) | energy (nm) | Osc.(vel) | Osc.(len) |
+ -----------------------------------------------------------------------------------------------
+ |     1 a1  |    0.324772 |     8.83749 |     71279.137 |     140.294 |   0.23548 |   0.13131 |
+ |     2 a1  |    0.550095 |    14.96885 |    120731.935 |      82.828 |   0.14628 |   0.17450 |
+ |     3 a1  |    0.888963 |    24.18990 |    195104.719 |      51.255 |   0.05990 |   0.09085 |
+ |     4 a1  |    0.927567 |    25.24037 |    203577.341 |      49.121 |   0.00157 |   0.00441 |
+ |     5 a1  |    0.972654 |    26.46727 |    213472.927 |      46.844 |   0.18462 |   0.28399 |
+ |     6 a1  |    1.004704 |    27.33939 |    220507.022 |      45.350 |   0.00472 |   0.00730 |
+ |     7 a1  |    1.106576 |    30.11146 |    242865.307 |      41.175 |   0.07927 |   0.05343 |
+ |     8 a1  |    1.389158 |    37.80090 |    304884.862 |      32.799 |   0.02793 |   0.04812 |
+ |     9 a1  |    1.434608 |    39.03766 |    314859.970 |      31.760 |   0.03119 |   0.04406 |
+ |    10 a1  |    1.500927 |    40.84230 |    329415.385 |      30.357 |   0.00950 |   0.00942 |
+ -----------------------------------------------------------------------------------------------
+ Transitions are magnetic dipole forbidden in irrep a1  
+
+
+ -----------------------------------------------------------------------------------------------
+ |    Exc.   | energy (Eh) | energy (eV) | energy (cm-1) | energy (nm) | Osc.(vel) | Osc.(len) |
+ -----------------------------------------------------------------------------------------------
+ |     1 a2  |    0.334778 |     9.10978 |     73475.354 |     136.100 |   0.00000 |   0.00000 |
+ |     2 a2  |    0.764334 |    20.79858 |    167751.830 |      59.612 |   0.00000 |   0.00000 |
+ |     3 a2  |    1.214213 |    33.04041 |    266488.897 |      37.525 |   0.00000 |   0.00000 |
+ |     4 a2  |    1.320788 |    35.94049 |    289879.567 |      34.497 |   0.00000 |   0.00000 |
+ |     5 a2  |    2.757597 |    75.03805 |    605222.661 |      16.523 |   0.00000 |   0.00000 |
+ |     6 a2  |    2.978178 |    81.04035 |    653634.483 |      15.299 |   0.00000 |   0.00000 |
+ |     7 a2  |    3.208802 |    87.31595 |    704250.646 |      14.199 |   0.00000 |   0.00000 |
+ |     8 a2  |    3.336389 |    90.78776 |    732252.693 |      13.656 |   0.00000 |   0.00000 |
+ |     9 a2  |   21.242866 |   578.04782 |   4662270.125 |       2.145 |   0.00000 |   0.00000 |
+ -----------------------------------------------------------------------------------------------
+ Transitions are electric dipole forbidden in irrep a2  
+
+
+ -----------------------------------------------------------------------------------------------
+ |    Exc.   | energy (Eh) | energy (eV) | energy (cm-1) | energy (nm) | Osc.(vel) | Osc.(len) |
+ -----------------------------------------------------------------------------------------------
+ |     1 b1  |    0.400694 |    10.90344 |     87942.199 |     113.711 |   0.21128 |   0.22626 |
+ |     2 b1  |    0.487024 |    13.25260 |    106889.446 |      93.555 |   0.28758 |   0.27778 |
+ |     3 b1  |    0.816957 |    22.23053 |    179301.303 |      55.772 |   0.26482 |   0.35815 |
+ |     4 b1  |    0.997481 |    27.14284 |    218921.777 |      45.678 |   0.06036 |   0.08414 |
+ |     5 b1  |    1.055035 |    28.70897 |    231553.423 |      43.187 |   0.12849 |   0.22143 |
+ |     6 b1  |    1.283265 |    34.91942 |    281644.085 |      35.506 |   0.19788 |   0.17014 |
+ |     7 b1  |    1.342516 |    36.53172 |    294648.183 |      33.939 |   0.00102 |   0.00561 |
+ |     8 b1  |    1.422378 |    38.70489 |    312175.960 |      32.033 |   0.00058 |   0.00138 |
+ |     9 b1  |    1.551566 |    42.22026 |    340529.366 |      29.366 |   0.00846 |   0.03115 |
+ |    10 b1  |    1.895542 |    51.58033 |    416023.389 |      24.037 |   0.09227 |   0.09314 |
+ -----------------------------------------------------------------------------------------------
+
+
+ -----------------------------------------------------------------------------------------------
+ |    Exc.   | energy (Eh) | energy (eV) | energy (cm-1) | energy (nm) | Osc.(vel) | Osc.(len) |
+ -----------------------------------------------------------------------------------------------
+ |     1 b2  |    0.254093 |     6.91423 |     55766.987 |     179.318 |   0.09696 |   0.01444 |
+ |     2 b2  |    0.843183 |    22.94419 |    185057.337 |      54.037 |   0.10541 |   0.18669 |
+ |     3 b2  |    1.062297 |    28.90657 |    233147.214 |      42.891 |   0.01341 |   0.01185 |
+ |     4 b2  |    1.152374 |    31.35768 |    252916.771 |      39.539 |   0.01345 |   0.00002 |
+ |     5 b2  |    1.295140 |    35.24254 |    284250.269 |      35.180 |   0.31866 |   0.52753 |
+ |     6 b2  |    1.738543 |    47.30815 |    381565.979 |      26.208 |   0.10463 |   0.07024 |
+ |     7 b2  |    2.657090 |    72.30310 |    583163.794 |      17.148 |   0.02859 |   0.06978 |
+ |     8 b2  |    2.758854 |    75.07224 |    605498.414 |      16.515 |   0.44631 |   1.09872 |
+ |     9 b2  |    2.907394 |    79.11422 |    638099.228 |      15.672 |   0.12010 |   0.32804 |
+ |    10 b2  |    3.004958 |    81.76906 |    659511.959 |      15.163 |   0.25634 |   0.44650 |
+ -----------------------------------------------------------------------------------------------
+
+
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.21 seconds
+         total wall-time :   2.38 seconds
+    ------------------------------------------------------------------------
+
+   ****  escf : all done  ****
+
+
+    2023-01-25 00:19:10.768 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/escf/h2o_ridft_rpat/ref_escf_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/escf/h2o_ridft_rpat/ref_escf_output.json
new file mode 100644
index 0000000..17a0de5
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/escf/h2o_ridft_rpat/ref_escf_output.json
@@ -0,0 +1,2586 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "EscfOnlyOutput",
+  "@version": "1.3.0",
+  "escf": {
+    "@module": "turbomoleio.output.data",
+    "@class": "EscfData",
+    "@version": "1.3.0",
+    "calc_type": "RPA TRIPLET-EXCITATION",
+    "iterations": {
+      "@module": "turbomoleio.output.data",
+      "@class": "EscfIterationData",
+      "@version": "1.3.0",
+      "steps": [
+        [
+          [
+            "a1",
+            0,
+            0.1246374408123256
+          ],
+          [
+            "a2",
+            9,
+            7.348166357137622e-15
+          ],
+          [
+            "b1",
+            0,
+            0.09181206046462143
+          ],
+          [
+            "b2",
+            10,
+            5.215985075398134e-14
+          ]
+        ],
+        [
+          [
+            "a1",
+            10,
+            7.745012815871526e-14
+          ],
+          [
+            "a2",
+            9,
+            7.348166357137622e-15
+          ],
+          [
+            "b1",
+            10,
+            4.175781234104372e-14
+          ],
+          [
+            "b2",
+            10,
+            5.215985075398134e-14
+          ]
+        ]
+      ],
+      "converged": true
+    },
+    "residuum_convergence_criterium": 1e-05,
+    "n_occupied_orbitals": 5,
+    "orbital_characterization": "scfconv=7",
+    "max_davidson_iter": 35,
+    "machine_precision": 2.22e-16,
+    "max_core_mem": 500.0,
+    "max_cao_basis_vectors": 155298,
+    "max_treated_vectors": 58,
+    "irrep_data": {
+      "a1": {
+        "tensor_space_dim": 24,
+        "n_roots": 10
+      },
+      "a2": {
+        "tensor_space_dim": 9,
+        "n_roots": 9
+      },
+      "b1": {
+        "tensor_space_dim": 19,
+        "n_roots": 10
+      },
+      "b2": {
+        "tensor_space_dim": 13,
+        "n_roots": 10
+      }
+    },
+    "gs_tot_en": -76.34300618267,
+    "excitations": {
+      "a1": [
+        {
+          "@module": "turbomoleio.output.data",
+          "@class": "SingleExcitation",
+          "@version": "1.3.0",
+          "tot_en": -76.01823453488805,
+          "osc_stre": 0.1313093878710515,
+          "rot_stre": 0.0,
+          "dominant_contributions": [
+            {
+              "occ_orb": {
+                "index": 3,
+                "irrep": "a1",
+                "energy": -8.44,
+                "spin": null
+              },
+              "virt_orb": {
+                "index": 4,
+                "irrep": "a1",
+                "energy": 0.92,
+                "spin": null
+              },
+              "coeff": 99.6
+            }
+          ],
+          "moments_columns": [
+            {
+              "electric_dipole": [
+                0.0,
+                0.0,
+                -0.778761
+              ],
+              "magnetic_dipole": [
+                0.0,
+                0.0,
+                0.0
+              ],
+              "electric_quadrupole": {
+                "trace": -1.31433,
+                "anisotropy": 1.134437,
+                "moment": [
+                  [
+                    -1.162068,
+                    0.0,
+                    0.0
+                  ],
+                  [
+                    0.0,
+                    -0.265591,
+                    0.0
+                  ],
+                  [
+                    0.0,
+                    0.0,
+                    0.11333
+                  ]
+                ]
+              }
+            }
+          ]
+        },
+        {
+          "@module": "turbomoleio.output.data",
+          "@class": "SingleExcitation",
+          "@version": "1.3.0",
+          "tot_en": -75.79291100961957,
+          "osc_stre": 0.174496449304758,
+          "rot_stre": 0.0,
+          "dominant_contributions": [
+            {
+              "occ_orb": {
+                "index": 1,
+                "irrep": "b1",
+                "energy": -13.01,
+                "spin": null
+              },
+              "virt_orb": {
+                "index": 2,
+                "irrep": "b1",
+                "energy": 3.09,
+                "spin": null
+              },
+              "coeff": 98.8
+            }
+          ],
+          "moments_columns": [
+            {
+              "electric_dipole": [
+                0.0,
+                0.0,
+                -0.689795
+              ],
+              "magnetic_dipole": [
+                0.0,
+                0.0,
+                0.0
+              ],
+              "electric_quadrupole": {
+                "trace": -3.252909,
+                "anisotropy": 1.972194,
+                "moment": [
+                  [
+                    -2.392923,
+                    0.0,
+                    0.0
+                  ],
+                  [
+                    0.0,
+                    -0.540236,
+                    0.0
+                  ],
+                  [
+                    0.0,
+                    0.0,
+                    -0.319752
+                  ]
+                ]
+              }
+            }
+          ]
+        },
+        {
+          "@module": "turbomoleio.output.data",
+          "@class": "SingleExcitation",
+          "@version": "1.3.0",
+          "tot_en": -75.45404366868868,
+          "osc_stre": 0.09084914009269274,
+          "rot_stre": 0.0,
+          "dominant_contributions": [
+            {
+              "occ_orb": {
+                "index": 3,
+                "irrep": "a1",
+                "energy": -8.44,
+                "spin": null
+              },
+              "virt_orb": {
+                "index": 5,
+                "irrep": "a1",
+                "energy": 17.22,
+                "spin": null
+              },
+              "coeff": 59.2
+            },
+            {
+              "occ_orb": {
+                "index": 2,
+                "irrep": "a1",
+                "energy": -24.72,
+                "spin": null
+              },
+              "virt_orb": {
+                "index": 4,
+                "irrep": "a1",
+                "energy": 0.92,
+                "spin": null
+              },
+              "coeff": 25.5
+            },
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+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/escf/h2o_ridft_rpat/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/escf/h2o_ridft_rpat/ref_output.json
new file mode 100644
index 0000000..53bf85d
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/escf/h2o_ridft_rpat/ref_output.json
@@ -0,0 +1,2706 @@
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+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/escf/h2o_ridft_rpat/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/escf/h2o_ridft_rpat/ref_parser.json
new file mode 100644
index 0000000..22f4820
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/escf/h2o_ridft_rpat/ref_parser.json
@@ -0,0 +1,2558 @@
+{
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+              0.411393,
+              0.0
+            ],
+            "magnetic_dipole": [
+              0.00117,
+              0.0,
+              0.0
+            ],
+            "electric_quadrupole": {
+              "trace": 0.0,
+              "anisotropy": 0.340846,
+              "moment": [
+                [
+                  0.0,
+                  0.0,
+                  0.0
+                ],
+                [
+                  0.0,
+                  0.0,
+                  -0.196787
+                ],
+                [
+                  0.0,
+                  -0.196787,
+                  0.0
+                ]
+              ]
+            }
+          }
+        ]
+      },
+      {
+        "tot_en": -73.33804858243694,
+        "osc_stre": 0.4465036699568586,
+        "rot_stre": 0.0,
+        "dominant_contributions": [
+          {
+            "occ_orb": {
+              "index": 1,
+              "irrep": "b2",
+              "energy": -6.4,
+              "spin": null
+            },
+            "virt_orb": {
+              "index": 9,
+              "irrep": "a1",
+              "energy": 77.83,
+              "spin": null
+            },
+            "coeff": 97.4
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              0.0,
+              0.472105,
+              0.0
+            ],
+            "magnetic_dipole": [
+              0.002567,
+              0.0,
+              0.0
+            ],
+            "electric_quadrupole": {
+              "trace": 0.0,
+              "anisotropy": 0.789818,
+              "moment": [
+                [
+                  0.0,
+                  0.0,
+                  0.0
+                ],
+                [
+                  0.0,
+                  0.0,
+                  -0.456002
+                ],
+                [
+                  0.0,
+                  -0.456002,
+                  0.0
+                ]
+              ]
+            }
+          }
+        ]
+      }
+    ]
+  },
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/escf/no3_ridft_cosmo/escf.log b/turbomoleio/testfiles/outputs/TM_v7.6/escf/no3_ridft_cosmo/escf.log
new file mode 100644
index 0000000..e3792c1
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/escf/no3_ridft_cosmo/escf.log
@@ -0,0 +1,1347 @@
+
+ escf (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:19:02.284 
+
+
+
+
+                                e s c f
+
+                             TURBOMOLE GmbH
+
+
+          integral direct evaluation of 
+
+                    * excitation energies and transition moments 
+                    * dynamic response properties 
+                    * stabilities
+
+
+
+          references (see also programs dscf and ridft) 
+
+          implementation and benchmarks (review) 
+          F. Furche and D. Rappoport,  
+          "Density functional methods for excited states: 
+          equilibrium structure and electronic spectra",
+          ch. III of "Computational Photochemistry", ed. by 
+          M. Olivucci, vol. 16 of "Theoretical and Computational 
+          Chemistry", Elsevier, Amsterdam, 2005.
+
+          Bethe-Salpeter equation
+          K. Krause and W. Klopper,
+          J. Comput. Chem. 38 (2017) 383.
+
+          2c BSE, GW and hybrid TD-DFT
+          C. Holzer and W. Klopper
+          J. Chem. Phys. 150, 204116 (2019)
+
+          nonorthonormal Krylov space methods 
+          F. Furche, B. T. Krull, B. D. Nguyen, and J. Kwon, 
+          J. Chem. Phys. 144 (2016), 174105.
+
+          two-component GW quasi particle energies 
+          M. Kuehn and F. Weigend, 
+          J. Chem. Theory Comput. 11 (2015), 969.
+
+          two-component TDDFT with spin-orbit coupling 
+          M. Kuehn and F. Weigend, 
+          J. Chem. Theory Comput. 9 (2013), 5341.
+          M. Kuehn and F. Weigend, 
+          J. Chem. Phys. 142 (2015), 034116.
+
+          GW quasi particle energies
+          M. J. van Setten, F. Weigend, and F. Evers,
+          J. Chem. Theory Comput. 9 (2013), 232.
+
+          Fast GW methods: RIGW, contour deformation
+          J. Chem. Phys. 150, 204116 (2019)
+
+          current-density dependent meta-GGA Linear Response
+          J. E. Bates and F. Furche, 
+          J. Chem. Phys. 137 (2012), 164105.
+
+          spin-flip method 
+          M. Kuehn and F. Weigend, 
+          Chem. Phys. Chem. 12 (2011), 3331.
+
+          RI-J method 
+          R. Bauernschmitt, M. Haeser, O. Treutler, and R. Ahlrichs,
+          Chem. Phys. Lett. 264 (1997), 573.
+
+          density functional implementation               
+          R. Bauernschmitt and R. Ahlrichs,
+          Chem. Phys. Lett. 256 (1996), 454.
+          R. Bauernschmitt and R. Ahlrichs,
+          J. Chem. Phys. 104 (1996), 9047.
+
+          UHF extension (RPA and CIS)
+          C. Ochsenfeld, J. Gauss, and R. Ahlrichs, 
+          J. Chem. Phys. 103 (1995), 7401.
+
+          integral direct algorithm                 
+          H. Weiss, R. Ahlrichs, and M. Haeser, 
+          J. Chem. Phys. 99 (1993), 1262.
+
+          Seminumerical and pseudospectral algorithms
+          C. Holzer, J. Chem. Phys. 153 (2020), 184115.
+
+          Two-component static/dynamic polarizabilities,
+          and relativistic damped-response approach,
+          polarizabilities and damped response at GW-BSE level
+          M. Kehry, Y. J. Franzke, C. Holzer, and W. Klopper,
+          Mol. Phys. 118 (2020), e1755064
+
+          Nuclear spin-spin coupling constants
+          F. Mack, C. J. Schattenberg, M. Kaupp, F. Weigend,
+          J. Phys. Chem. A 2020, 124, 41, 8529
+
+
+
+
+ UHF mode switched on !
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+         -1.15103064   -1.99364355    0.00000000    o      8.000     0
+          0.00000000    0.00000000    0.00000000    n      7.000     0
+         -1.15103064    1.99364355    0.00000000    o      8.000     0
+          2.30206127    0.00000000    0.00000000    o      8.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000    0.00000000
+       center of nuclear charge:    0.00000000    0.00000000    0.00000000
+
+   *************************************************************************
+   ridft_escf                                                               
+   *************************************************************************
+
+
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        3     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    n        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+   ---------------------------------------------------------------------------
+   total:    4     96     56
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   24
+   total number of contracted shells         :   24
+   total number of cartesian basis functions :   60
+   total number of SCF-basis functions       :   56
+
+
+ residuum convergence criterium   :  0.10E-04
+
+ COSMO is enabled, use tighter integral                screening thresholds 
+                     7
+
+ integral neglect threshold       :  0.33E-12
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+ 
+             FOUND RI-J FLAG !
+ 
+  
+ AUXILIARY BASIS SET information:
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        3     39     37   def-SV(P)   [6s3p3d1f|8s3p3d1f]
+    n        1     39     37   def-SV(P)   [6s3p3d1f|8s3p3d1f]
+   ---------------------------------------------------------------------------
+   total:    4    156    148
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   30
+   total number of contracted shells         :   52
+   total number of cartesian basis functions :  172
+   total number of SCF-basis functions       :  148
+
+ RPA UHF-EXCITATION-CALCULATION (spin-conserved)
+ 
+             FOUND DFT-FLAG !
+ 
+
+ symmetry group of the molecule :   c1 
+
+ the group has the following generators :
+   c1(z)
+
+    1 symmetry operations found
+
+ there are 1 real representations :   a   
+
+ maximum number of shells which are related by symmetry :  1
+
+ IRREPs of excited states :   a   
+
+    mo occupation :
+   irrep   mo's   occupied
+    a       56       16
+ 
+ number of basis functions   :    56
+ number of occupied orbitals :    16
+ 
+ ALPHA-Occupation:                    16
+ BETA-Occupation :                    15
+ COSMO: symmetry in response calc. w/out guarantee
+ ==============================================================================
+                      COSMO switched on
+ ==============================================================================
+ COSMO stati: segments per atom: H   32 other atoms   92
+ COSMO statistics: nps    240 npspher:    174
+ COSMO surface:
+   number of segments:  240
+   area (bohr**2):      267.911883
+   volume (bohr**3):    374.012013
+ COSMO: check number of disjunct cavities:
+
+       ... OK contiguous cavity found
+ Using refractive index n                   =    1.30000000000000     
+ Screening function (n**2-1)/(n**2+0.5)     =   0.315068493150685     
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     4
+ partition function    : becke
+ partition sharpness   :                     3
+  
+  
+           ----------------------
+               RI - INFORMATION
+           ----------------------
+
+ biggest AO integral is expected to be     4.776656448
+
+ Threshold for integral neglect (rithr2):   0.33E-12
+ Threshold for integral neglect (rithr1):   0.33E-12
+
+ Contributions to RI integral batches: 
+  neglected integral batches:                     3
+  direct contribution:                            0
+  memory contribution:                   297
+ Core memory available (ricore)            500 MiB
+ Core memory needed for (P|Q) and Cholesky 1 MiB
+ Core memory used for integrals            3 MiB
+  
+ ****************************************
+ Memory allocated for RIDFT 3 MiB
+ ****************************************
+                                            
+  MOs are in ASCII format !
+
+
+ reading orbital data $uhfmo_alpha  from file alpha
+ orbital characterization : scfconv=7
+
+ reading orbital data $uhfmo_beta  from file beta
+ orbital characterization : scfconv=7
+ preparing DFT   numerical integration ....
+          Overall gridpoints after grid construction =          7274
+
+ Calculating ground state density on molecular grid
+
+ Integral of ground state total density: Na =   31.00031443604871    
+
+ Integral of ground state spin density:  Nb =   1.000026296764440    
+
+
+ all orbitals will be included in the transformation
+
+ number of non-frozen orbitals          :    56
+ number of non-frozen occupied orbitals :    16
+ all orbitals will be included in the transformation
+
+ number of non-frozen orbitals          :    56
+ number of non-frozen occupied orbitals :    15
+
+ dimension of super-tensorspace: 1
+
+          IRREP   tensor space dimension   number of roots
+
+           a              1255                  10
+
+ maximum number of Davidson iterations set to   35
+
+
+ machine precision: 2.22D-16
+
+
+ logfile unrs_a    will be constructed
+
+
+                       Nonorthonormal Krylov Space Iteration
+
+
+ total number of roots to be determined: 10
+
+
+ maximum core memory set to          500 MB,
+ corresponding to     8747 vectors in CAO basis
+
+
+ maximum number of simultaneously treated vectors (including degeneracy):       18
+
+
+ Iteration IRREP Converged      Max. Euclidean
+                 roots          residual norm
+
+    1       a        0        7.883659515532002D-02
+ 
+    2       a        0        2.178615279982761D-02
+ 
+    3       a        0        3.048709095992678D-03
+ 
+    4       a        1        5.923431214770775D-04
+ 
+    5       a        5        1.460143461808554D-04
+ 
+    6       a        9        2.590244602223270D-05
+ 
+    7       a       10        9.666026785391291D-06
+ 
+
+ converged!
+
+
+ Switching to fine grid
+
+ preparing DFT   numerical integration ....
+          Overall gridpoints after grid construction =         25272
+
+ Calculating ground state density on molecular grid
+
+ Integral of ground state total density: Na =   30.99999497960500    
+
+ Integral of ground state spin density:  Nb =   1.000000046566693    
+
+
+
+ Iteration IRREP Converged      Max. Euclidean
+                 roots          residual norm
+
+    8       a        0        1.111836680211689D-04
+ 
+
+ NOTE: Residual norms are larger than 1.00D-05 due to mgrid option!
+
+ Eigenpairs written on logfile unrs_a   
+
+
+
+ IRREP   Vector     Eigenvalue           Euclidean residual norm
+
+  a         1    4.404678736480582D-03    2.600025682455084D-05
+            2    4.405956467254631D-03    2.691682032419016D-05
+            3    9.537025330603622D-03    6.623579272014085D-05
+            4    9.538097754898667D-03    7.869282285924706D-05
+            5    3.472725877751889D-02    3.615431700966352D-05
+            6    3.649860120850448D-02    1.111836680211689D-04
+            7    3.650044715823448D-02    9.795608322480321D-05
+            8    4.951021926165934D-02    4.116895735229065D-05
+            9    4.951710495167214D-02    4.923040673325581D-05
+           10    6.653853213727975D-02    3.749479763378315D-05
+
+
+
+
+
+
+                    Selection rules for point group c1  
+
+
+ Subduction with respect to c1  :
+
+    Polar vector representation: a                           
+
+    Axial vector representation: a                           
+
+    Symmetric second rank tensor representation: a                           
+
+
+
+
+                            Ground state
+
+
+ Total energy:                           -280.0695809101000    
+
+ Charge:
+
+               elec          nuc         total
+
+           -31.000000    31.000000    -0.000000
+
+
+ Electric dipole moment:
+
+               elec          nuc         total   
+
+    x        0.000456     0.000000     0.000456    Norm:              0.000461
+    y        0.000059     0.000000     0.000059
+    z       -0.000025     0.000000    -0.000025    Norm / debye:      0.001171
+
+
+ Electric quadrupole moment:
+
+               elec          nuc         total   
+
+   xx      -80.296747    63.593833   -16.702914
+   yy      -80.297434    63.593833   -16.703601    1/3*trace:       -15.961806
+   zz      -14.478903     0.000000   -14.478903
+   xy        0.000015     0.000000     0.000015
+   xz       -0.000001     0.000000    -0.000001    Anisotropy:        2.224354
+   yz       -0.000022     0.000000    -0.000022
+
+
+
+ ==============================================================================
+
+                              I R R E P   a   
+
+ ==============================================================================
+
+
+ Excitation is electric dipole allowed
+
+ Excitation is magnetic dipole allowed
+
+ Excitation is electric quadrupole allowed
+
+
+
+
+                             1 a excitation
+
+
+ Total energy:                           -280.0032131563601    
+
+ Excitation energy:                      0.6636775373990431E-01
+
+ Excitation energy / eV:                  1.805959239929535    
+
+ Excitation energy / nm:                  686.5284734294775    
+
+ Excitation energy / cm^(-1):             14566.03824245404    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1783312568027102E-09
+
+    length representation:               0.3719565467446828E-09
+
+    mixed representation:                0.2564349468506299E-09
+
+
+ Rotatory strength:
+
+    velocity representation:            -0.1465175492275226E-06
+
+    velocity rep. / 10^(-40)erg*cm^3:   -0.9465739368137792E-02
+
+    length representation:              -0.2148551926178635E-06
+
+    length rep. / 10^(-40)erg*cm^3:     -0.1388068027300655E-01
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       15 a   beta            -8.83     16 a   beta            -6.90       98.4
+ 
+                    =    0.0019384779
+                    =    0.9980615221
+                    =   -0.0007884730
+
+         1/2  =    0.4992115270
+         1/2  =    0.5007884730
+
+                      =    1.0000000000
+
+
+ Change of electron number:
+
+            -0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000060        Norm:                  0.000063
+    y       -0.000019
+    z       -0.000005        Norm / debye:          0.000161
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000089        Norm:                  0.000092
+    y       -0.000020
+    z       -0.000003        Norm / debye:          0.000233
+
+
+ Magnetic transition dipole moment / i:
+
+    x       -0.002347        Norm:                  0.002360
+    y        0.000244
+    z        0.000000        Norm / Bohr mag.:      0.646737
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000104
+   yy       -0.000096        1/3*trace:             0.000001
+   zz       -0.000005
+   xy        0.000016
+   xz        0.021883        Anisotropy:            0.366824
+   yz        0.210652
+
+
+
+
+                             2 a excitation
+
+
+ Total energy:                           -280.0032035309166    
+
+ Excitation energy:                      0.6637737918338318E-01
+
+ Excitation energy / eV:                  1.806221161685351    
+
+ Excitation energy / nm:                  686.4289193178369    
+
+ Excitation energy / cm^(-1):             14568.15078310689    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1459431336082982E-08
+
+    length representation:               0.4241929354639340E-09
+
+    mixed representation:                0.1164606480597624E-09
+
+
+ Rotatory strength:
+
+    velocity representation:            -0.1623956836572353E-06
+
+    velocity rep. / 10^(-40)erg*cm^3:   -0.1049154332784314E-01
+
+    length representation:              -0.2239185648833963E-06
+
+    length rep. / 10^(-40)erg*cm^3:     -0.1446621777424280E-01
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       14 a   beta            -8.83     16 a   beta            -6.90       98.4
+ 
+                    =    0.0019367111
+                    =    0.9980632889
+                    =   -0.0007880810
+
+         1/2  =    0.4992119190
+         1/2  =    0.5007880810
+
+                      =    1.0000000000
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x       -0.000009        Norm:                  0.000182
+    y       -0.000068
+    z        0.000168        Norm / debye:          0.000462
+
+
+ Electric transition dipole moment (length rep.):
+
+    x       -0.000003        Norm:                  0.000098
+    y       -0.000095
+    z       -0.000023        Norm / debye:          0.000249
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000244        Norm:                  0.002359
+    y        0.002346
+    z       -0.000000        Norm / Bohr mag.:      0.646552
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000003
+   yy        0.000004        1/3*trace:             0.000001
+   zz       -0.000004
+   xy        0.000121
+   xz        0.210642        Anisotropy:            0.366808
+   yz       -0.021891
+
+
+
+
+                             3 a excitation
+
+
+ Total energy:                           -279.9719232154180    
+
+ Excitation energy:                      0.9765769468200457E-01
+
+ Excitation energy / eV:                  2.657402219040928    
+
+ Excitation energy / nm:                  466.5618291355794    
+
+ Excitation energy / cm^(-1):             21433.38647534631    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.8134625006937733E-02
+
+    length representation:               0.1213515055616938E-01
+
+    mixed representation:                0.9935537172876817E-02
+
+
+ Rotatory strength:
+
+    velocity representation:             0.1384973867718711E-06
+
+    velocity rep. / 10^(-40)erg*cm^3:    0.8947598245142126E-02
+
+    length representation:               0.1691598833380001E-06
+
+    length rep. / 10^(-40)erg*cm^3:      0.1092854320635417E-01
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       13 a   beta            -9.11     16 a   beta            -6.90       92.8
+ 
+                    =    0.0331078774
+                    =    0.9668921226
+                    =    0.0234690349
+
+         1/2  =    0.5234690349
+         1/2  =    0.4765309651
+
+                      =    1.0000000000
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.344088        Norm:                  0.353477
+    y       -0.080927
+    z       -0.000004        Norm / debye:          0.898456
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.420261        Norm:                  0.431733
+    y       -0.098865
+    z       -0.000003        Norm / debye:          1.097363
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y       -0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000109
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.628228
+   yy       -0.628189        1/3*trace:             0.000007
+   zz       -0.000016
+   xy        0.147829
+   xz       -0.000017        Anisotropy:            1.117809
+   yz       -0.000052
+
+
+
+
+                             4 a excitation
+
+
+ Total energy:                           -279.9719177248412    
+
+ Excitation energy:                      0.9766318525882037E-01
+
+ Excitation energy / eV:                  2.657551625301865    
+
+ Excitation energy / nm:                  466.5355992562713    
+
+ Excitation energy / cm^(-1):             21434.59151766529    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.8122287060544180E-02
+
+    length representation:               0.1212432500695806E-01
+
+    mixed representation:                0.9923570311571818E-02
+
+
+ Rotatory strength:
+
+    velocity representation:             0.1476302374185368E-06
+
+    velocity rep. / 10^(-40)erg*cm^3:    0.9537624384435667E-02
+
+    length representation:               0.1803709060411251E-06
+
+    length rep. / 10^(-40)erg*cm^3:      0.1165282926981586E-01
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       12 a   beta            -9.11     16 a   beta            -6.90       92.8
+ 
+                    =    0.0331009221
+                    =    0.9668990779
+                    =    0.0234547942
+
+         1/2  =    0.5234547942
+         1/2  =    0.4765452058
+
+                      =    1.0000000000
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x       -0.080982        Norm:                  0.353199
+    y       -0.343790
+    z       -0.000001        Norm / debye:          0.897749
+
+
+ Electric transition dipole moment (length rep.):
+
+    x       -0.098915        Norm:                  0.431528
+    y       -0.420038
+    z       -0.000003        Norm / debye:          1.096843
+
+
+ Magnetic transition dipole moment / i:
+
+    x       -0.000000        Norm:                  0.000000
+    y       -0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000136
+
+
+ Electric quadrupole transition moment:
+
+   xx       -0.147860
+   yy        0.147859        1/3*trace:             0.000001
+   zz        0.000005
+   xy        0.628187
+   xz       -0.000042        Anisotropy:            1.117786
+   yz        0.000008
+
+
+
+
+                             5 a excitation
+
+
+ Total energy:                           -279.8832283979690    
+
+ Excitation energy:                      0.1863525121309581    
+
+ Excitation energy / eV:                  5.070912034870232    
+
+ Excitation energy / nm:                  244.5008770688352    
+
+ Excitation energy / cm^(-1):             40899.64877995930    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1444787335222054E-11
+
+    length representation:               0.1432831275341385E-11
+
+    mixed representation:                0.8535093097959455E-12
+
+
+ Rotatory strength:
+
+    velocity representation:            -0.3857531768224608E-12
+
+    velocity rep. / 10^(-40)erg*cm^3:   -0.2492151316674277E-07
+
+    length representation:              -0.4774971882692591E-12
+
+    length rep. / 10^(-40)erg*cm^3:     -0.3084861818263608E-07
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       16 a   alpha           -8.17     17 a   alpha           -3.04       99.7
+ 
+                    =    0.9972255905
+                    =    0.0027744095
+                    =    0.0006311074
+
+         1/2  =    0.5006311074
+         1/2  =    0.4993688926
+
+                      =    1.0000000000
+
+
+ Change of electron number:
+
+            -0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x       -0.000002        Norm:                  0.000003
+    y       -0.000002
+    z        0.000002        Norm / debye:          0.000009
+
+
+ Electric transition dipole moment (length rep.):
+
+    x       -0.000003        Norm:                  0.000003
+    y       -0.000001
+    z       -0.000001        Norm / debye:          0.000009
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000040
+
+
+ Electric quadrupole transition moment:
+
+   xx       -0.000000
+   yy       -0.000006        1/3*trace:            -0.000005
+   zz       -0.000010
+   xy       -0.000005
+   xz       -0.000013        Anisotropy:            0.000059
+   yz        0.000031
+
+
+
+
+                             6 a excitation
+
+
+ Total energy:                           -279.8785348391943    
+
+ Excitation energy:                      0.1910460709056967    
+
+ Excitation energy / eV:                  5.198630322136823    
+
+ Excitation energy / nm:                  238.4940577107748    
+
+ Excitation energy / cm^(-1):             41929.76585871379    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.9739034102092466E-04
+
+    length representation:               0.1027026101658901E-03
+
+    mixed representation:                0.1000112060488071E-03
+
+
+ Rotatory strength:
+
+    velocity representation:             0.6602204130922899E-08
+
+    velocity rep. / 10^(-40)erg*cm^3:    0.4265341857548592E-03
+
+    length representation:               0.6779938106634969E-08
+
+    length rep. / 10^(-40)erg*cm^3:      0.4380166566248904E-03
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       15 a   alpha           -9.08     17 a   alpha           -3.04       46.2
+       14 a   beta            -8.83     17 a   beta            -2.91       39.9
+       15 a   beta            -8.83     17 a   beta            -2.91       12.9
+ 
+                    =    0.4706720741
+                    =    0.5293279259
+                    =   -0.4985094757
+
+         1/2  =    0.0014905243
+         1/2  =    0.9985094757
+
+                      =    1.0000000000
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.008083        Norm:                  0.027653
+    y       -0.026445
+    z       -0.000000        Norm / debye:          0.070286
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.008308        Norm:                  0.028397
+    y       -0.027154
+    z       -0.000000        Norm / debye:          0.072178
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y       -0.000000
+    z       -0.000000        Norm / Bohr mag.:      0.000066
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.004742
+   yy       -0.004736        1/3*trace:             0.000002
+   zz        0.000001
+   xy        0.015400
+   xz        0.000022        Anisotropy:            0.027907
+   yz        0.000007
+
+
+
+
+                             7 a excitation
+
+
+ Total energy:                           -279.8785300080916    
+
+ Excitation energy:                      0.1910509020084294    
+
+ Excitation energy / eV:                  5.198761783187220    
+
+ Excitation energy / nm:                  238.4880269133181    
+
+ Excitation energy / cm^(-1):             41930.82616320193    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.9773167850752149E-04
+
+    length representation:               0.1032848671235739E-03
+
+    mixed representation:                0.1004699085004897E-03
+
+
+ Rotatory strength:
+
+    velocity representation:             0.5277548592367868E-08
+
+    velocity rep. / 10^(-40)erg*cm^3:    0.3409550578849892E-03
+
+    length representation:               0.5425456433189068E-08
+
+    length rep. / 10^(-40)erg*cm^3:      0.3505106167862877E-03
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       14 a   alpha           -9.08     17 a   alpha           -3.04       46.2
+       15 a   beta            -8.83     17 a   beta            -2.91       39.9
+       14 a   beta            -8.83     17 a   beta            -2.91       12.9
+ 
+                    =    0.4706500437
+                    =    0.5293499563
+                    =   -0.4985090653
+
+         1/2  =    0.0014909347
+         1/2  =    0.9985090653
+
+                      =    1.0000000000
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.026500        Norm:                  0.027701
+    y        0.008067
+    z       -0.000000        Norm / debye:          0.070408
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.027245        Norm:                  0.028477
+    y        0.008285
+    z       -0.000000        Norm / debye:          0.072381
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.000000        Norm:                  0.000000
+    y        0.000000
+    z        0.000000        Norm / Bohr mag.:      0.000052
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.015550
+   yy       -0.015538        1/3*trace:             0.000004
+   zz        0.000001
+   xy       -0.004701
+   xz       -0.000006        Anisotropy:            0.028127
+   yz        0.000018
+
+
+
+
+                             8 a excitation
+
+
+ Total energy:                           -279.8470719905897    
+
+ Excitation energy:                      0.2225089195103409    
+
+ Excitation energy / eV:                  6.054778360154527    
+
+ Excitation energy / nm:                  204.7709042867492    
+
+ Excitation energy / cm^(-1):             48835.06293698808    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1577909312158840E-09
+
+    length representation:               0.1201117362086292E-09
+
+    mixed representation:                0.1371797128586697E-09
+
+
+ Rotatory strength:
+
+    velocity representation:             0.7074605216073807E-07
+
+    velocity rep. / 10^(-40)erg*cm^3:    0.4570535711311469E-02
+
+    length representation:               0.6172453712726647E-07
+
+    length rep. / 10^(-40)erg*cm^3:      0.3987702388867812E-02
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       13 a   beta            -9.11     17 a   beta            -2.91       93.7
+ 
+                    =    0.0616548385
+                    =    0.9383451615
+                    =   -0.2390648714
+
+         1/2  =    0.2609351286
+         1/2  =    0.7390648714
+
+                      =    1.0000000000
+
+
+ Change of electron number:
+
+             0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x       -0.000032        Norm:                  0.000033
+    y        0.000008
+    z       -0.000003        Norm / debye:          0.000083
+
+
+ Electric transition dipole moment (length rep.):
+
+    x       -0.000028        Norm:                  0.000028
+    y        0.000007
+    z        0.000000        Norm / debye:          0.000072
+
+
+ Magnetic transition dipole moment / i:
+
+    x       -0.002194        Norm:                  0.002201
+    y        0.000184
+    z        0.000000        Norm / Bohr mag.:      0.603359
+
+
+ Electric quadrupole transition moment:
+
+   xx       -0.000045
+   yy        0.000045        1/3*trace:            -0.000000
+   zz       -0.000001
+   xy       -0.000004
+   xz       -0.018976        Anisotropy:            0.393491
+   yz       -0.226388
+
+
+
+
+                             9 a excitation
+
+
+ Total energy:                           -279.8470565182872    
+
+ Excitation energy:                      0.2225243918128351    
+
+ Excitation energy / eV:                  6.055199383107359    
+
+ Excitation energy / nm:                  204.7566663987257    
+
+ Excitation energy / cm^(-1):             48838.45871486408    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.3967989346121699E-09
+
+    length representation:               0.1653587585761768E-09
+
+    mixed representation:                0.2336045924180265E-09
+
+
+ Rotatory strength:
+
+    velocity representation:             0.7763391276571961E-07
+
+    velocity rep. / 10^(-40)erg*cm^3:    0.5015524681128144E-02
+
+    length representation:               0.6773590398298486E-07
+
+    length rep. / 10^(-40)erg*cm^3:      0.4376065640932115E-02
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       12 a   beta            -9.11     17 a   beta            -2.91       93.7
+ 
+                    =    0.0616882338
+                    =    0.9383117662
+                    =   -0.2391272097
+
+         1/2  =    0.2608727903
+         1/2  =    0.7391272097
+
+                      =    1.0000000000
+
+
+ Change of electron number:
+
+            -0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x       -0.000003        Norm:                  0.000052
+    y       -0.000035
+    z       -0.000038        Norm / debye:          0.000131
+
+
+ Electric transition dipole moment (length rep.):
+
+    x       -0.000002        Norm:                  0.000033
+    y       -0.000031
+    z       -0.000013        Norm / debye:          0.000085
+
+
+ Magnetic transition dipole moment / i:
+
+    x       -0.000184        Norm:                  0.002201
+    y       -0.002194
+    z       -0.000000        Norm / Bohr mag.:      0.603306
+
+
+ Electric quadrupole transition moment:
+
+   xx       -0.000001
+   yy       -0.000000        1/3*trace:            -0.000001
+   zz       -0.000001
+   xy        0.000061
+   xz        0.226404        Anisotropy:            0.393520
+   yz       -0.018993
+
+
+
+
+                            10 a excitation
+
+
+ Total energy:                           -279.8116302711450    
+
+ Excitation energy:                      0.2579506389549748    
+
+ Excitation energy / eV:                  7.019197028908454    
+
+ Excitation energy / nm:                  176.6359364124431    
+
+ Excitation energy / cm^(-1):             56613.62122347212    
+
+
+ Oscillator strength:
+
+    velocity representation:             0.1427839004851784E-08
+
+    length representation:               0.1847569671416052E-08
+
+    mixed representation:                0.1606922315300489E-08
+
+
+ Rotatory strength:
+
+    velocity representation:             0.3119648069210263E-06
+
+    velocity rep. / 10^(-40)erg*cm^3:    0.2015442907634413E-01
+
+    length representation:               0.3638879465011652E-06
+
+    length rep. / 10^(-40)erg*cm^3:      0.2350891397615510E-01
+
+
+ Dominant contributions:
+
+      occ. orbital   energy / eV   virt. orbital     energy / eV   |coeff.|^2*100
+       13 a   alpha          -10.06     17 a   alpha           -3.04       57.7
+       12 a   alpha          -10.06     17 a   alpha           -3.04       35.9
+ 
+                    =    0.9361096979
+                    =    0.0638903021
+                    =    0.2391425575
+
+         1/2  =    0.7391425575
+         1/2  =    0.2608574425
+
+                      =    1.0000000000
+
+
+ Change of electron number:
+
+            -0.000000
+
+
+ Electric transition dipole moment (velocity rep.):
+
+    x        0.000077        Norm:                  0.000091
+    y       -0.000044
+    z       -0.000021        Norm / debye:          0.000232
+
+
+ Electric transition dipole moment (length rep.):
+
+    x        0.000090        Norm:                  0.000104
+    y       -0.000050
+    z       -0.000009        Norm / debye:          0.000263
+
+
+ Magnetic transition dipole moment / i:
+
+    x        0.003244        Norm:                  0.003540
+    y       -0.001418
+    z       -0.000000        Norm / Bohr mag.:      0.970278
+
+
+ Electric quadrupole transition moment:
+
+   xx        0.000313
+   yy       -0.000315        1/3*trace:            -0.000001
+   zz       -0.000002
+   xy        0.000160
+   xz        0.166717        Anisotropy:            0.721024
+   yz        0.381441
+
+ SUMMARY OF EXCITATION ENERGIES AND DIPOLE OSCILLATOR STRENGTHS (velocity/length):
+
+ -----------------------------------------------------------------------------------------------
+ |    Exc.   | energy (Eh) | energy (eV) | energy (cm-1) | energy (nm) | Osc.(vel) | Osc.(len) |
+ -----------------------------------------------------------------------------------------------
+ |     1 a   |    0.066368 |     1.80596 |     14566.038 |     686.528 |   0.00000 |   0.00000 |
+ |     2 a   |    0.066377 |     1.80622 |     14568.151 |     686.429 |   0.00000 |   0.00000 |
+ |     3 a   |    0.097658 |     2.65740 |     21433.386 |     466.562 |   0.00813 |   0.01214 |
+ |     4 a   |    0.097663 |     2.65755 |     21434.592 |     466.536 |   0.00812 |   0.01212 |
+ |     5 a   |    0.186353 |     5.07091 |     40899.649 |     244.501 |   0.00000 |   0.00000 |
+ |     6 a   |    0.191046 |     5.19863 |     41929.766 |     238.494 |   0.00010 |   0.00010 |
+ |     7 a   |    0.191051 |     5.19876 |     41930.826 |     238.488 |   0.00010 |   0.00010 |
+ |     8 a   |    0.222509 |     6.05478 |     48835.063 |     204.771 |   0.00000 |   0.00000 |
+ |     9 a   |    0.222524 |     6.05520 |     48838.459 |     204.757 |   0.00000 |   0.00000 |
+ |    10 a   |    0.257951 |     7.01919 |     56613.621 |     176.636 |   0.00000 |   0.00000 |
+ -----------------------------------------------------------------------------------------------
+
+
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   2.11 seconds
+         total wall-time :   3.74 seconds
+    ------------------------------------------------------------------------
+
+   ****  escf : all done  ****
+
+
+    2023-01-25 00:19:05.973 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/escf/no3_ridft_cosmo/ref_escf_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/escf/no3_ridft_cosmo/ref_escf_output.json
new file mode 100644
index 0000000..cfaebd5
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/escf/no3_ridft_cosmo/ref_escf_output.json
@@ -0,0 +1,788 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "EscfOnlyOutput",
+  "@version": "1.3.0",
+  "escf": {
+    "@module": "turbomoleio.output.data",
+    "@class": "EscfData",
+    "@version": "1.3.0",
+    "calc_type": "RPA UHF-EXCITATION",
+    "iterations": {
+      "@module": "turbomoleio.output.data",
+      "@class": "EscfIterationData",
+      "@version": "1.3.0",
+      "steps": [
+        [
+          [
+            "a",
+            0,
+            0.07883659515532002
+          ]
+        ],
+        [
+          [
+            "a",
+            0,
+            0.02178615279982761
+          ]
+        ],
+        [
+          [
+            "a",
+            0,
+            0.003048709095992678
+          ]
+        ],
+        [
+          [
+            "a",
+            1,
+            0.0005923431214770775
+          ]
+        ],
+        [
+          [
+            "a",
+            5,
+            0.0001460143461808554
+          ]
+        ],
+        [
+          [
+            "a",
+            9,
+            2.59024460222327e-05
+          ]
+        ],
+        [
+          [
+            "a",
+            10,
+            9.666026785391291e-06
+          ]
+        ]
+      ],
+      "converged": true
+    },
+    "residuum_convergence_criterium": 1e-05,
+    "n_occupied_orbitals": 16,
+    "orbital_characterization": "scfconv=7",
+    "max_davidson_iter": 35,
+    "machine_precision": 2.22e-16,
+    "max_core_mem": 500.0,
+    "max_cao_basis_vectors": 8747,
+    "max_treated_vectors": 18,
+    "irrep_data": {
+      "a": {
+        "tensor_space_dim": 1255,
+        "n_roots": 10
+      }
+    },
+    "gs_tot_en": -280.0695809101,
+    "excitations": {
+      "a": [
+        {
+          "@module": "turbomoleio.output.data",
+          "@class": "SingleExcitation",
+          "@version": "1.3.0",
+          "tot_en": -280.0032131563601,
+          "osc_stre": 3.719565467446828e-10,
+          "rot_stre": -2.148551926178635e-07,
+          "dominant_contributions": [
+            {
+              "occ_orb": {
+                "index": 15,
+                "irrep": "a",
+                "energy": -8.83,
+                "spin": "beta"
+              },
+              "virt_orb": {
+                "index": 16,
+                "irrep": "a",
+                "energy": -6.9,
+                "spin": "beta"
+              },
+              "coeff": 98.4
+            }
+          ],
+          "moments_columns": [
+            {
+              "electric_dipole": [
+                8.9e-05,
+                -2e-05,
+                -3e-06
+              ],
+              "magnetic_dipole": [
+                -0.002347,
+                0.000244,
+                0.0
+              ],
+              "electric_quadrupole": {
+                "trace": 3e-06,
+                "anisotropy": 0.366824,
+                "moment": [
+                  [
+                    0.000104,
+                    1.6e-05,
+                    0.021883
+                  ],
+                  [
+                    1.6e-05,
+                    -9.6e-05,
+                    0.210652
+                  ],
+                  [
+                    0.021883,
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+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/escf/no3_ridft_cosmo/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/escf/no3_ridft_cosmo/ref_output.json
new file mode 100644
index 0000000..2c463e6
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/escf/no3_ridft_cosmo/ref_output.json
@@ -0,0 +1,940 @@
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+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/escf/no3_ridft_cosmo/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/escf/no3_ridft_cosmo/ref_parser.json
new file mode 100644
index 0000000..1e17da7
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/escf/no3_ridft_cosmo/ref_parser.json
@@ -0,0 +1,860 @@
+{
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+  "cosmo_results": null,
+  "electrostatic_moments": null,
+  "timings": {
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+      "@class": "datetime",
+      "string": "2023-01-25 00:19:05.973000"
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+  },
+  "s2": null,
+  "is_uhf": true,
+  "fermi": null,
+  "integral": {
+    "integral_neglect_threshold": 3.3e-13,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": {
+    "calc_type": "RPA UHF-EXCITATION",
+    "residuum_convergence_criterium": 1e-05,
+    "n_occupied_orbitals": 16,
+    "orbital_characterization": "scfconv=7",
+    "max_davidson_iter": 35,
+    "machine_precision": 2.22e-16,
+    "max_core_mem": 500.0,
+    "max_cao_basis_vectors": 8747,
+    "max_treated_vectors": 18,
+    "irrep_data": {
+      "a": {
+        "tensor_space_dim": 1255,
+        "n_roots": 10
+      }
+    }
+  },
+  "escf_iterations": {
+    "steps": [
+      [
+        [
+          "a",
+          0,
+          0.07883659515532002
+        ]
+      ],
+      [
+        [
+          "a",
+          0,
+          0.02178615279982761
+        ]
+      ],
+      [
+        [
+          "a",
+          0,
+          0.003048709095992678
+        ]
+      ],
+      [
+        [
+          "a",
+          1,
+          0.0005923431214770775
+        ]
+      ],
+      [
+        [
+          "a",
+          5,
+          0.0001460143461808554
+        ]
+      ],
+      [
+        [
+          "a",
+          9,
+          2.59024460222327e-05
+        ]
+      ],
+      [
+        [
+          "a",
+          10,
+          9.666026785391291e-06
+        ]
+      ]
+    ],
+    "converged": true
+  },
+  "escf_gs_total_en": -280.0695809101,
+  "escf_excitations": {
+    "a": [
+      {
+        "tot_en": -280.0032131563601,
+        "osc_stre": 3.719565467446828e-10,
+        "rot_stre": -2.148551926178635e-07,
+        "dominant_contributions": [
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+              "spin": "beta"
+            },
+            "virt_orb": {
+              "index": 16,
+              "irrep": "a",
+              "energy": -6.9,
+              "spin": "beta"
+            },
+            "coeff": 98.4
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              8.9e-05,
+              -2e-05,
+              -3e-06
+            ],
+            "magnetic_dipole": [
+              -0.002347,
+              0.000244,
+              0.0
+            ],
+            "electric_quadrupole": {
+              "trace": 3e-06,
+              "anisotropy": 0.366824,
+              "moment": [
+                [
+                  0.000104,
+                  1.6e-05,
+                  0.021883
+                ],
+                [
+                  1.6e-05,
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+                  0.210652
+                ],
+                [
+                  0.021883,
+                  0.210652,
+                  -5e-06
+                ]
+              ]
+            }
+          }
+        ]
+      },
+      {
+        "tot_en": -280.0032035309166,
+        "osc_stre": 4.24192935463934e-10,
+        "rot_stre": -2.239185648833963e-07,
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+            "virt_orb": {
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+              "energy": -6.9,
+              "spin": "beta"
+            },
+            "coeff": 98.4
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              -3e-06,
+              -9.5e-05,
+              -2.3e-05
+            ],
+            "magnetic_dipole": [
+              0.000244,
+              0.002346,
+              -0.0
+            ],
+            "electric_quadrupole": {
+              "trace": 3e-06,
+              "anisotropy": 0.366808,
+              "moment": [
+                [
+                  3e-06,
+                  0.000121,
+                  0.210642
+                ],
+                [
+                  0.000121,
+                  4e-06,
+                  -0.021891
+                ],
+                [
+                  0.210642,
+                  -0.021891,
+                  -4e-06
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+              ]
+            }
+          }
+        ]
+      },
+      {
+        "tot_en": -279.971923215418,
+        "osc_stre": 0.01213515055616938,
+        "rot_stre": 1.691598833380001e-07,
+        "dominant_contributions": [
+          {
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+              "energy": -9.11,
+              "spin": "beta"
+            },
+            "virt_orb": {
+              "index": 16,
+              "irrep": "a",
+              "energy": -6.9,
+              "spin": "beta"
+            },
+            "coeff": 92.8
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              0.420261,
+              -0.098865,
+              -3e-06
+            ],
+            "magnetic_dipole": [
+              0.0,
+              -0.0,
+              0.0
+            ],
+            "electric_quadrupole": {
+              "trace": 2.1e-05,
+              "anisotropy": 1.117809,
+              "moment": [
+                [
+                  0.628228,
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+                ],
+                [
+                  0.147829,
+                  -0.628189,
+                  -5.2e-05
+                ],
+                [
+                  -1.7e-05,
+                  -5.2e-05,
+                  -1.6e-05
+                ]
+              ]
+            }
+          }
+        ]
+      },
+      {
+        "tot_en": -279.9719177248412,
+        "osc_stre": 0.01212432500695806,
+        "rot_stre": 1.803709060411251e-07,
+        "dominant_contributions": [
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+              "irrep": "a",
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+              "spin": "beta"
+            },
+            "virt_orb": {
+              "index": 16,
+              "irrep": "a",
+              "energy": -6.9,
+              "spin": "beta"
+            },
+            "coeff": 92.8
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              -0.098915,
+              -0.420038,
+              -3e-06
+            ],
+            "magnetic_dipole": [
+              -0.0,
+              -0.0,
+              0.0
+            ],
+            "electric_quadrupole": {
+              "trace": 3e-06,
+              "anisotropy": 1.117786,
+              "moment": [
+                [
+                  -0.14786,
+                  0.628187,
+                  -4.2e-05
+                ],
+                [
+                  0.628187,
+                  0.147859,
+                  8e-06
+                ],
+                [
+                  -4.2e-05,
+                  8e-06,
+                  5e-06
+                ]
+              ]
+            }
+          }
+        ]
+      },
+      {
+        "tot_en": -279.883228397969,
+        "osc_stre": 1.432831275341385e-12,
+        "rot_stre": -4.774971882692591e-13,
+        "dominant_contributions": [
+          {
+            "occ_orb": {
+              "index": 16,
+              "irrep": "a",
+              "energy": -8.17,
+              "spin": "alpha"
+            },
+            "virt_orb": {
+              "index": 17,
+              "irrep": "a",
+              "energy": -3.04,
+              "spin": "alpha"
+            },
+            "coeff": 99.7
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              -3e-06,
+              -1e-06,
+              -1e-06
+            ],
+            "magnetic_dipole": [
+              0.0,
+              0.0,
+              0.0
+            ],
+            "electric_quadrupole": {
+              "trace": -1.5000000000000002e-05,
+              "anisotropy": 5.9e-05,
+              "moment": [
+                [
+                  -0.0,
+                  -5e-06,
+                  -1.3e-05
+                ],
+                [
+                  -5e-06,
+                  -6e-06,
+                  3.1e-05
+                ],
+                [
+                  -1.3e-05,
+                  3.1e-05,
+                  -1e-05
+                ]
+              ]
+            }
+          }
+        ]
+      },
+      {
+        "tot_en": -279.8785348391943,
+        "osc_stre": 0.0001027026101658901,
+        "rot_stre": 6.779938106634969e-09,
+        "dominant_contributions": [
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+              "spin": "alpha"
+            },
+            "virt_orb": {
+              "index": 17,
+              "irrep": "a",
+              "energy": -3.04,
+              "spin": "alpha"
+            },
+            "coeff": 46.2
+          },
+          {
+            "occ_orb": {
+              "index": 14,
+              "irrep": "a",
+              "energy": -8.83,
+              "spin": "beta"
+            },
+            "virt_orb": {
+              "index": 17,
+              "irrep": "a",
+              "energy": -2.91,
+              "spin": "beta"
+            },
+            "coeff": 39.9
+          },
+          {
+            "occ_orb": {
+              "index": 15,
+              "irrep": "a",
+              "energy": -8.83,
+              "spin": "beta"
+            },
+            "virt_orb": {
+              "index": 17,
+              "irrep": "a",
+              "energy": -2.91,
+              "spin": "beta"
+            },
+            "coeff": 12.9
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              0.008308,
+              -0.027154,
+              -0.0
+            ],
+            "magnetic_dipole": [
+              0.0,
+              -0.0,
+              -0.0
+            ],
+            "electric_quadrupole": {
+              "trace": 6e-06,
+              "anisotropy": 0.027907,
+              "moment": [
+                [
+                  0.004742,
+                  0.0154,
+                  2.2e-05
+                ],
+                [
+                  0.0154,
+                  -0.004736,
+                  7e-06
+                ],
+                [
+                  2.2e-05,
+                  7e-06,
+                  1e-06
+                ]
+              ]
+            }
+          }
+        ]
+      },
+      {
+        "tot_en": -279.8785300080916,
+        "osc_stre": 0.0001032848671235739,
+        "rot_stre": 5.425456433189068e-09,
+        "dominant_contributions": [
+          {
+            "occ_orb": {
+              "index": 14,
+              "irrep": "a",
+              "energy": -9.08,
+              "spin": "alpha"
+            },
+            "virt_orb": {
+              "index": 17,
+              "irrep": "a",
+              "energy": -3.04,
+              "spin": "alpha"
+            },
+            "coeff": 46.2
+          },
+          {
+            "occ_orb": {
+              "index": 15,
+              "irrep": "a",
+              "energy": -8.83,
+              "spin": "beta"
+            },
+            "virt_orb": {
+              "index": 17,
+              "irrep": "a",
+              "energy": -2.91,
+              "spin": "beta"
+            },
+            "coeff": 39.9
+          },
+          {
+            "occ_orb": {
+              "index": 14,
+              "irrep": "a",
+              "energy": -8.83,
+              "spin": "beta"
+            },
+            "virt_orb": {
+              "index": 17,
+              "irrep": "a",
+              "energy": -2.91,
+              "spin": "beta"
+            },
+            "coeff": 12.9
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              0.027245,
+              0.008285,
+              -0.0
+            ],
+            "magnetic_dipole": [
+              0.0,
+              0.0,
+              0.0
+            ],
+            "electric_quadrupole": {
+              "trace": 1.2e-05,
+              "anisotropy": 0.028127,
+              "moment": [
+                [
+                  0.01555,
+                  -0.004701,
+                  -6e-06
+                ],
+                [
+                  -0.004701,
+                  -0.015538,
+                  1.8e-05
+                ],
+                [
+                  -6e-06,
+                  1.8e-05,
+                  1e-06
+                ]
+              ]
+            }
+          }
+        ]
+      },
+      {
+        "tot_en": -279.8470719905897,
+        "osc_stre": 1.201117362086292e-10,
+        "rot_stre": 6.172453712726647e-08,
+        "dominant_contributions": [
+          {
+            "occ_orb": {
+              "index": 13,
+              "irrep": "a",
+              "energy": -9.11,
+              "spin": "beta"
+            },
+            "virt_orb": {
+              "index": 17,
+              "irrep": "a",
+              "energy": -2.91,
+              "spin": "beta"
+            },
+            "coeff": 93.7
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              -2.8e-05,
+              7e-06,
+              0.0
+            ],
+            "magnetic_dipole": [
+              -0.002194,
+              0.000184,
+              0.0
+            ],
+            "electric_quadrupole": {
+              "trace": -0.0,
+              "anisotropy": 0.393491,
+              "moment": [
+                [
+                  -4.5e-05,
+                  -4e-06,
+                  -0.018976
+                ],
+                [
+                  -4e-06,
+                  4.5e-05,
+                  -0.226388
+                ],
+                [
+                  -0.018976,
+                  -0.226388,
+                  -1e-06
+                ]
+              ]
+            }
+          }
+        ]
+      },
+      {
+        "tot_en": -279.8470565182872,
+        "osc_stre": 1.653587585761768e-10,
+        "rot_stre": 6.773590398298486e-08,
+        "dominant_contributions": [
+          {
+            "occ_orb": {
+              "index": 12,
+              "irrep": "a",
+              "energy": -9.11,
+              "spin": "beta"
+            },
+            "virt_orb": {
+              "index": 17,
+              "irrep": "a",
+              "energy": -2.91,
+              "spin": "beta"
+            },
+            "coeff": 93.7
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              -2e-06,
+              -3.1e-05,
+              -1.3e-05
+            ],
+            "magnetic_dipole": [
+              -0.000184,
+              -0.002194,
+              -0.0
+            ],
+            "electric_quadrupole": {
+              "trace": -3e-06,
+              "anisotropy": 0.39352,
+              "moment": [
+                [
+                  -1e-06,
+                  6.1e-05,
+                  0.226404
+                ],
+                [
+                  6.1e-05,
+                  -0.0,
+                  -0.018993
+                ],
+                [
+                  0.226404,
+                  -0.018993,
+                  -1e-06
+                ]
+              ]
+            }
+          }
+        ]
+      },
+      {
+        "tot_en": -279.811630271145,
+        "osc_stre": 1.847569671416052e-09,
+        "rot_stre": 3.638879465011652e-07,
+        "dominant_contributions": [
+          {
+            "occ_orb": {
+              "index": 13,
+              "irrep": "a",
+              "energy": -10.06,
+              "spin": "alpha"
+            },
+            "virt_orb": {
+              "index": 17,
+              "irrep": "a",
+              "energy": -3.04,
+              "spin": "alpha"
+            },
+            "coeff": 57.7
+          },
+          {
+            "occ_orb": {
+              "index": 12,
+              "irrep": "a",
+              "energy": -10.06,
+              "spin": "alpha"
+            },
+            "virt_orb": {
+              "index": 17,
+              "irrep": "a",
+              "energy": -3.04,
+              "spin": "alpha"
+            },
+            "coeff": 35.9
+          }
+        ],
+        "moments_columns": [
+          {
+            "electric_dipole": [
+              9e-05,
+              -5e-05,
+              -9e-06
+            ],
+            "magnetic_dipole": [
+              0.003244,
+              -0.001418,
+              -0.0
+            ],
+            "electric_quadrupole": {
+              "trace": -3e-06,
+              "anisotropy": 0.721024,
+              "moment": [
+                [
+                  0.000313,
+                  0.00016,
+                  0.166717
+                ],
+                [
+                  0.00016,
+                  -0.000315,
+                  0.381441
+                ],
+                [
+                  0.166717,
+                  0.381441,
+                  -2e-06
+                ]
+              ]
+            }
+          }
+        ]
+      }
+    ]
+  },
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/grad/h2o_std/grad.log b/turbomoleio/testfiles/outputs/TM_v7.6/grad/h2o_std/grad.log
new file mode 100644
index 0000000..c4b42b8
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/grad/h2o_std/grad.log
@@ -0,0 +1,237 @@
+
+ grad (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:19:26.512 
+
+
+
+                             g r a d - program
+
+                reinhart ahlrichs, hans horn & ansgar schaefer
+                 density functional version : oliver treutler
+
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                   germany
+
+
+
+
+                                                 
+                                 References:     
+                                                 
+          Density Functional:                              
+              O. Treutler and R. Ahlrichs                      
+              Efficient Molecular Numerical Integration Schemes
+              J. Chem. Phys. 102: 346 (1995)                   
+          Parallel Version:                                
+              Performance of parallel TURBOMOLE for Density    
+              Functional Calculations                          
+              M. v. Arnim and R. Ahlrichs                      
+              J. Comp. Chem. 19: 1746 (1998)                   
+                                         
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.72557892    o      8.000     0
+          1.41713421    0.00000000    0.36278946    h      1.000     0
+         -1.41713421    0.00000000    0.36278946    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000   -0.60378908
+       center of nuclear charge:    0.00000000    0.00000000   -0.50790524
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+
+ integral neglect threshold       :  0.18E-09
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+
+ WARNING : cannot change filename for statistics 
+
+ symmetry group of the molecule :   c2v
+
+ the group has the following generators :
+   c2(z)
+   mirror plane sigma(xz)
+
+    4 symmetry operations found
+
+ there are 4 real representations :   a1   a2   b1   b2  
+
+ maximum number of shells which are related by symmetry :  2
+
+
+    mo occupation :
+   irrep   mo's   occupied
+    a1       9        3
+    a2       1        0
+    b1       5        1
+    b2       3        1
+ 
+ number of basis functions   :    18
+ number of occupied orbitals :     5
+ 
+
+ number of off-diagonal lagrangians expected :  0
+  MOs are in ASCII format !
+
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+ time elapsed for calculating density matrices :   0.000 sec
+
+  grad preliminaries : cpu elapsed         0.030 s
+                       wall                0.188 s
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     2
+ partition function    : becke
+ partition sharpness   :                     3
+  
+
+  : input of entry tasksize
+           from data group '$pardft' failed !
+
+               Default values taken
+
+  : input of entry memdiv
+           from data group '$pardft' failed !
+
+               Default values taken
+
+
+
+                    and now featuring
+                             the super-duper gradient    ..... wow .....
+
+
+ ------------------------------------------------------------------------------
+
+            SCF ENERGY GRADIENT with respect to NUCLEAR COORDINATES            
+
+ ------------------------------------------------------------------------------
+
+
+
+    ----------------------------------------
+     S+T+V CONTRIBUTIONS TO ENERGY GRADIENT 
+    ----------------------------------------
+
+ 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-10
+
+  cpu time for 1e-part of gradient :      0.00 sec
+
+
+    -----------------------------------------------
+     TWO ELECTRON CONTRIBUTIONS TO ENERGY GRADIENT 
+    -----------------------------------------------
+
+ biggest 1-particle AO density matrix element is expected to be    2.1355116296
+
+ setting up bound for integral derivative estimation
+
+ increment for numerical differentiation : 0.00050000
+
+ biggest AO integral is expected to be     4.776656448
+ biggest cartesian 1st derivative AO integral is expected to be     8.648821438
+
+ 2e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-06
+ outer boundary for 2e-integral derivative neglection is 0.182732E-08
+
+  cpu time for 2e-part of gradient :      0.00 min
+
+          Overall gridpoints after grid construction =          3891
+
+ Integrated ground state density     :   9.999998377624109    
+
+
+          ------------------------------------------------
+           cartesian gradient of the energy (hartree/bohr)
+          ------------------------------------------------
+
+  ATOM      1 o           2 h           3 h 
+dE/dx  0.0000000D+00 -0.2701367D-01  0.2701367D-01
+dE/dy  0.0000000D+00  0.0000000D+00  0.0000000D+00
+dE/dz  0.4134789D-01 -0.2065737D-01 -0.2065737D-01
+ 
+ resulting FORCE  (fx,fy,fz) = (-.173D-16,0.000D+00,0.332D-04)
+ resulting MOMENT (mx,my,mz) = (0.000D+00,-.694D-17,0.000D+00)
+
+
+ exx =      -0.076564 eyy =       0.000000 ezz =      -0.044990
+ eyz =       0.000000 exz =      -0.000000 exy =       0.000000
+
+
+ **********************************************************************
+  |maximum component of gradient| : 0.41347887E-01  (atom  1 o )       
+   gradient norm                  : 0.63423797E-01
+ **********************************************************************
+
+  : data group $grad  is missing 
+
+   ***  cartesian gradients written onto   ***
+
+
+     --- calculation of the energy gradient finished ---
+
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.06 seconds
+         total wall-time :   0.28 seconds
+    ------------------------------------------------------------------------
+
+   ****  grad : all done  ****
+
+
+    2023-01-25 00:19:26.721 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/grad/h2o_std/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/grad/h2o_std/ref_output.json
new file mode 100644
index 0000000..e5ad3b4
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/grad/h2o_std/ref_output.json
@@ -0,0 +1,66 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "GradOutput",
+  "@version": "1.3.0",
+  "gradients": [
+    [
+      0.0,
+      0.0,
+      0.04134789
+    ],
+    [
+      -0.02701367,
+      0.0,
+      -0.02065737
+    ],
+    [
+      0.02701367,
+      0.0,
+      -0.02065737
+    ]
+  ],
+  "dielectric": [
+    [
+      -0.076564,
+      0.0,
+      -0.0
+    ],
+    [
+      0.0,
+      0.0,
+      0.0
+    ],
+    [
+      -0.0,
+      0.0,
+      -0.04499
+    ]
+  ],
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:19:26.512000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:19:26.721000"
+    },
+    "cpu_time": 0.06,
+    "wall_time": 0.28
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "grad"
+  },
+  "memory": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/grad/h2o_std/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/grad/h2o_std/ref_parser.json
new file mode 100644
index 0000000..46d588d
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/grad/h2o_std/ref_parser.json
@@ -0,0 +1,165 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "grad",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:19:26.512000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.60378908
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.50790524
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.0,
+        0.0,
+        -0.72557892
+      ],
+      [
+        1.41713421,
+        0.0,
+        0.36278946
+      ],
+      [
+        -1.41713421,
+        0.0,
+        0.36278946
+      ]
+    ],
+    "species": [
+      "o",
+      "h",
+      "h"
+    ],
+    "charges": [
+      8.0,
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": {
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": null
+  },
+  "symmetry": {
+    "symbol": "c2v",
+    "n_reps": 4,
+    "reps": [
+      "a1",
+      "a2",
+      "b1",
+      "b2"
+    ]
+  },
+  "cosmo_header": null,
+  "density_functional_data": {
+    "functional_msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+    "functional_name": "b-p",
+    "functional_type": "GGA",
+    "xcfun": null,
+    "spherical_gridsize": 3,
+    "gridpoints": 302
+  },
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": null,
+  "scf_iterations": null,
+  "scf_energies": null,
+  "cosmo_results": null,
+  "electrostatic_moments": null,
+  "timings": {
+    "cpu_time": 0.06,
+    "wall_time": 0.28,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:19:26.721000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": {
+    "integral_neglect_threshold": 1.8e-10,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": {
+    "gradients": [
+      [
+        0.0,
+        0.0,
+        0.04134789
+      ],
+      [
+        -0.02701367,
+        0.0,
+        -0.02065737
+      ],
+      [
+        0.02701367,
+        0.0,
+        -0.02065737
+      ]
+    ],
+    "dielectric": [
+      [
+        -0.076564,
+        0.0,
+        -0.0
+      ],
+      [
+        0.0,
+        0.0,
+        0.0
+      ],
+      [
+        -0.0,
+        0.0,
+        -0.04499
+      ]
+    ]
+  },
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_dscf/job.last b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_dscf/job.last
new file mode 100644
index 0000000..0835cea
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_dscf/job.last
@@ -0,0 +1,661 @@
+
+OPTIMIZATION CYCLE 6
+mer 25 gen 2023, 00.20.45, CET
+
+ WARNING : length of argument string 
+/projects/matgenix/COMMON/software/TURBOMOLE/evaluation_license/TURBOMOLE_76/bin/em64t-unknown-linux-gnu
+ exceeds   80 characters 
+ argument will be ignored!
+
+
+ grad (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:20:45.925 
+
+
+
+                             g r a d - program
+
+                reinhart ahlrichs, hans horn & ansgar schaefer
+                 density functional version : oliver treutler
+
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                   germany
+
+
+
+
+                                                 
+                                 References:     
+                                                 
+          Density Functional:                              
+              O. Treutler and R. Ahlrichs                      
+              Efficient Molecular Numerical Integration Schemes
+              J. Chem. Phys. 102: 346 (1995)                   
+          Parallel Version:                                
+              Performance of parallel TURBOMOLE for Density    
+              Functional Calculations                          
+              M. v. Arnim and R. Ahlrichs                      
+              J. Comp. Chem. 19: 1746 (1998)                   
+                                         
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.76469392    o      8.000     0
+          1.45675797    0.00000000    0.38234696    h      1.000     0
+         -1.45675797    0.00000000    0.38234696    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000   -0.63633856
+       center of nuclear charge:    0.00000000    0.00000000   -0.53528575
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+
+ integral neglect threshold       :  0.18E-09
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+
+ WARNING : cannot change filename for statistics 
+
+ symmetry group of the molecule :   c2v
+
+ the group has the following generators :
+   c2(z)
+   mirror plane sigma(xz)
+
+    4 symmetry operations found
+
+ there are 4 real representations :   a1   a2   b1   b2  
+
+ maximum number of shells which are related by symmetry :  2
+
+
+    mo occupation :
+   irrep   mo's   occupied
+    a1       9        3
+    a2       1        0
+    b1       5        1
+    b2       3        1
+ 
+ number of basis functions   :    18
+ number of occupied orbitals :     5
+ 
+
+ number of off-diagonal lagrangians expected :  0
+  MOs are in ASCII format !
+
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+ time elapsed for calculating density matrices :   0.000 sec
+
+  grad preliminaries : cpu elapsed         0.034 s
+                       wall                0.146 s
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     2
+ partition function    : becke
+ partition sharpness   :                     3
+  
+
+  : input of entry tasksize
+           from data group '$pardft' failed !
+
+               Default values taken
+
+  : input of entry memdiv
+           from data group '$pardft' failed !
+
+               Default values taken
+
+
+
+                    and now featuring
+                             the super-duper gradient    ..... wow .....
+
+
+ ------------------------------------------------------------------------------
+
+            SCF ENERGY GRADIENT with respect to NUCLEAR COORDINATES            
+
+ ------------------------------------------------------------------------------
+
+
+
+    ----------------------------------------
+     S+T+V CONTRIBUTIONS TO ENERGY GRADIENT 
+    ----------------------------------------
+
+ 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-10
+
+  cpu time for 1e-part of gradient :      0.00 sec
+
+
+    -----------------------------------------------
+     TWO ELECTRON CONTRIBUTIONS TO ENERGY GRADIENT 
+    -----------------------------------------------
+
+ biggest 1-particle AO density matrix element is expected to be    2.1367374605
+
+ setting up bound for integral derivative estimation
+
+ increment for numerical differentiation : 0.00050000
+
+ biggest AO integral is expected to be     4.776656448
+ biggest cartesian 1st derivative AO integral is expected to be     8.648821438
+
+ 2e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-06
+ outer boundary for 2e-integral derivative neglection is 0.182523E-08
+
+  cpu time for 2e-part of gradient :      0.00 min
+
+          Overall gridpoints after grid construction =          3892
+
+ Integrated ground state density     :   9.999997541321479    
+
+
+          ------------------------------------------------
+           cartesian gradient of the energy (hartree/bohr)
+          ------------------------------------------------
+
+  ATOM      1 o           2 h           3 h 
+dE/dx  0.0000000D+00  0.4202808D-04 -0.4202808D-04
+dE/dy  0.0000000D+00  0.0000000D+00  0.0000000D+00
+dE/dz -0.5391513D-04  0.3937219D-04  0.3937219D-04
+ 
+ resulting FORCE  (fx,fy,fz) = (-.139D-16,0.000D+00,0.248D-04)
+ resulting MOMENT (mx,my,mz) = (0.000D+00,-.530D-17,0.000D+00)
+
+
+ exx =       0.000122 eyy =       0.000000 ezz =       0.000071
+ eyz =       0.000000 exz =      -0.000000 exy =       0.000000
+
+
+ **********************************************************************
+  |maximum component of gradient| : 0.53915131E-04  (atom  1 o )       
+   gradient norm                  : 0.97672409E-04
+ **********************************************************************
+   ***  cartesian gradients written onto   ***
+
+
+     --- calculation of the energy gradient finished ---
+
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.07 seconds
+         total wall-time :   0.26 seconds
+    ------------------------------------------------------------------------
+
+   ****  grad : all done  ****
+
+
+    2023-01-25 00:20:46.137 
+
+fine, there is no data group "$actual step"
+next step = relax
+
+ statpt (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:20:46.289 
+
+
+
+                           this is S T A T P T   
+
+
+                     hessian and coordinate update for
+                          stationary point search 
+
+                     by barbara unterreiner, marek sierka,
+                           and reinhart ahlrichs
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                  germany
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.76469392    o      8.000     0
+          1.45675797    0.00000000    0.38234696    h      1.000     0
+         -1.45675797    0.00000000    0.38234696    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000   -0.63633856
+       center of nuclear charge:    0.00000000    0.00000000   -0.53528575
+  Keyword $statpt not found - using default options
+ 
+        ***************  Stationary point options ******************
+        ************************************************************
+           Maximum allowed trust radius:           3.000000E-01
+           Minimum allowed trust radius:           1.000000E-03
+           Initial trust radius:                   1.500000E-01
+           GDIIS used if gradient norm <           1.000000E-02
+           Number of previous steps for GDIIS:       5
+           Hessian update method:                  BFGS
+                        *** Convergence criteria ***                
+           Threshold for energy change:            1.000000E-06
+           Threshold for max displacement element: 1.000000E-03
+           Threshold for max gradient element :    1.000000E-03
+           Threshold for RMS of displacement:      5.000000E-04
+           Threshold for RMS of gradient:          5.000000E-04
+        ************************************************************
+ 
+
+  Keyword $statp missing in file 
+
+  Keyword $statpt not found - using default options
+     Number of symmetry restricted degrees of freedom:     3
+     Constituted by:     1 translational degrees of freedom
+                         0 rotational degrees of freedom
+                         2 internal degrees of freedom
+
+  *************************************************************************
+   ATOM                      CARTESIAN COORDINATES
+    1 o       0.00000000000000      0.00000000000000     -0.76469392436323
+    2 h       1.45675797041144      0.00000000000000      0.38234696218163
+    3 h      -1.45675797041144      0.00000000000000      0.38234696218163
+  *************************************************************************
+   ATOM                      CARTESIAN GRADIENTS  
+    1 o       0.00000000000000      0.00000000000000     -0.00005391513101
+    2 h       0.00004202808389      0.00000000000000      0.00003937218872
+    3 h      -0.00004202808389      0.00000000000000      0.00003937218872
+  *************************************************************************
+
+  norm of actual CARTESIAN gradient:  9.76724E-05
+  norm of actual INTERNAL  gradient:  7.39605E-05
+
+  ENERGY =     -76.3449460235 a.u.; # of cycle =    6
+
+  Approximate Hessian read from $hessapprox data section
+
+  Hessian updated according to BFGS formula
+  Number of zero Hessian eigenvalues:   0
+  FIRST criterion done:    300013105127364.                          2
+  Number of structures for GDIIS interpolation:    2
+  GDIIS step:     0.000154
+
+  Transforming internal coordinate displacements to Cartesian space
+      Iteration   1 residual norm     1.535488E-04
+      Iteration   2 residual norm     4.431425E-10
+      Transformation converged
+      Residual norm:    4.431425E-10 after    2 iterations
+
+      ****************************************************************** 
+                          CONVERGENCE INFORMATION
+
+                               Converged?     Value      Criterion
+             Energy change         yes      0.0000003   0.0000010
+             RMS of displacement   yes      0.0001086   0.0005000
+             RMS of gradient       yes      0.0000523   0.0005000
+             MAX displacement      yes      0.0001534   0.0010000
+             MAX gradient          yes      0.0000739   0.0010000
+      ****************************************************************** 
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.04 seconds
+         total wall-time :   0.42 seconds
+    ------------------------------------------------------------------------
+
+   ****  statpt : all done  ****
+
+
+    2023-01-25 00:20:46.662 
+
+fine, there is no data group "$actual step"
+next step = dscf
+
+ WARNING : length of argument string 
+/projects/matgenix/COMMON/software/TURBOMOLE/evaluation_license/TURBOMOLE_76/bin/em64t-unknown-linux-gnu
+ exceeds   80 characters 
+ argument will be ignored!
+
+
+ dscf (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:20:46.785 
+
+
+
+                             d s c f - program
+
+                   idea & directorship : reinhart ahlrichs
+                   program development : marco haeser
+                                         michael baer
+                           dft version : oliver treutler
+
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                  germany
+
+
+
+   *-----------------------------------------------------------------------*
+   |                     program will use  1 thread(s)                     |
+   *-----------------------------------------------------------------------*
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.76464552    o      8.000     0
+          1.45667711    0.00000000    0.38232276    h      1.000     0
+         -1.45667711    0.00000000    0.38232276    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000   -0.63629828
+       center of nuclear charge:    0.00000000    0.00000000   -0.53525187
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+ integral neglect threshold       :  0.18E-09
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+
+ symmetry group of the molecule :   c2v
+
+ the group has the following generators :
+   c2(z)
+   mirror plane sigma(xz)
+
+    4 symmetry operations found
+
+ there are 4 real representations :   a1   a2   b1   b2  
+
+ maximum number of shells which are related by symmetry :  2
+
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     2
+ partition function    : becke
+ partition sharpness   :                     3
+  
+
+          ------------------------
+          nuclear repulsion energy  :   8.97307493283    
+          ------------------------
+
+
+         -----------------
+         -S,T+V- integrals
+         -----------------
+
+ 1e-integrals will be neglected if expon. factor < 0.175893E-10
+ 
+   Difference densities algorithm switched on.
+   The maximal number of linear combinations of
+   difference densities is                    20 .
+
+ DIIS switched on: error vector is FDS-SDF
+ Max. Iterations for DIIS is     :   4
+ DIIS matrix (see manual) 
+    Scaling factor of diagonals  :  1.200
+    threshold for scaling factor :  0.000
+
+ scf convergence criterion : increment of total energy < .1000000D-06
+                  and increment of one-electron energy < .1000000D-03
+
+ MOs are in ASCII format !
+
+
+    mo occupation :
+   irrep   mo's   occupied
+    a1       9        3
+    a2       1        0
+    b1       5        1
+    b2       3        1
+ 
+ number of basis functions   :    18
+ number of occupied orbitals :     5
+ 
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+ mo-orthogonalization by Cholesky decomposition
+
+ automatic virtual orbital shift switched on 
+      shift if e(lumo)-e(homo) < 0.10000000    
+
+
+ DSCF restart information will be dumped onto file mos
+
+          Overall gridpoints after grid construction =          1099
+ 
+                                              current damping :  0.300
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   1  -76.344592728074    -122.63133885     37.313671186    0.000D+00 0.175D-09
+                            Exc =    -9.334084106151     N = 9.9990483335    
+          max. resid. norm for Fia-block=  2.905D-05 for orbital      1b1        
+          max. resid. fock norm         =  3.509D-05 for orbital      4b1        
+          Delta Eig. =     0.0011377711 eV 
+ 
+                                              current damping :  0.300
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   2  -76.344592729464    -122.63178414     37.314116476    0.108D-03 0.111D-09
+                            Exc =    -9.334144339050     N = 9.9990482973    
+          Norm of current diis error: 0.85215E-04
+          max. resid. norm for Fia-block=  1.156D-05 for orbital      1b2        
+          max. resid. fock norm         =  1.580D-05 for orbital      3b1        
+          Delta Eig. =     0.0011663033 eV 
+
+ ENERGY CONVERGED !
+
+ Evaluating v_xc on big grid 
+          Overall gridpoints after grid construction =          3892
+ 
+                                              current damping :  0.350
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   3  -76.344946041755    -122.63152257     37.313501598    0.439D-04 0.102D-09
+                            Exc =    -9.334463237883     N = 9.9999975440    
+          max. resid. norm for Fia-block=  4.113D-06 for orbital      1b1        
+          max. resid. fock norm         =  4.347D-06 for orbital      3a1        
+
+ convergence criteria satisfied after     3 iterations
+
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+                  ------------------------------------------ 
+                 |  total energy      =    -76.34494604176  |
+                  ------------------------------------------ 
+                 :  kinetic energy    =     75.86405514570  :
+                 :  potential energy  =   -152.20900118746  :
+                 :  virial theorem    =      1.99370107753  :
+                 :  wavefunction norm =      1.00000000000  :
+                  .......................................... 
+
+
+ orbitals $scfmo  will be written to file mos
+
+    irrep                  1a1         2a1         3a1         4a1         5a1  
+ eigenvalues H        -18.75772    -0.89480    -0.31126     0.02403     0.59801
+            eV        -510.4275    -24.3490     -8.4698      0.6540     16.2728
+ occupation              2.0000      2.0000      2.0000
+
+    irrep                  6a1         7a1         8a1         9a1  
+ eigenvalues H          0.87800     1.11556     2.48275     2.82630
+            eV          23.8918     30.3562     67.5596     76.9081
+
+    irrep                  1a2  
+ eigenvalues H          2.50283
+            eV          68.1061
+
+    irrep                  1b1         2b1         3b1         4b1         5b1  
+ eigenvalues H         -0.46360     0.10194     0.51639     1.01787     2.96228
+            eV         -12.6154      2.7739     14.0519     27.6980     80.6084
+ occupation              2.0000
+
+    irrep                  1b2         2b2         3b2  
+ eigenvalues H         -0.23262     0.86112     2.53220
+            eV          -6.3300     23.4325     68.9051
+ occupation              2.0000
+ 
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc           elec       ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+          10.000000     -10.000000      -0.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x       0.000000       0.000000       0.000000
+   y       0.000000       0.000000       0.000000
+   z      -5.352519       6.196151       0.843632
+ 
+   | dipole moment | =     0.8436 a.u. =     2.1443 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx       4.243816      -7.488462      -3.244645
+  yy       0.000000      -5.314934      -5.314934
+  zz       4.969804     -10.350334      -5.380530
+  xy       0.000000       0.000000       0.000000
+  xz       0.000000       0.000000       0.000000
+  yz       0.000000       0.000000       0.000000
+ 
+     1/3  trace=      -4.646703
+     anisotropy=       2.103854
+ 
+ ==============================================================================
+ 
+HOMO-LUMO Separation
+ HOMO         :   -0.23262048 H =     -6.32993 eV
+ LUMO         :    0.02403460 H =     +0.65402 eV
+ HOMO-LUMO gap:    0.25665508 H =     +6.98394 eV
+ 
+ ==============================================================================
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.09 seconds
+         total wall-time :   0.68 seconds
+    ------------------------------------------------------------------------
+
+   ****  dscf : all done  ****
+
+
+    2023-01-25 00:20:47.420 
+
+fine, there is no data group "$actual step"
+next step = grad
+ energy change  : actual value =  -0.2933E-06 threshold =   0.1000E-05
+ geom. gradient : actual value =   0.7390E-04 threshold =   0.1000E-02
+
+CONVERGENCY CRITERIA FULFILLED IN CYCLE 6
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_dscf/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_dscf/ref_output.json
new file mode 100644
index 0000000..042156f
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_dscf/ref_output.json
@@ -0,0 +1,397 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "JobexOutput",
+  "@version": "1.3.0",
+  "energy": {
+    "@module": "turbomoleio.output.files",
+    "@class": "ScfOutput",
+    "@version": "1.3.0",
+    "dft": {
+      "@module": "turbomoleio.output.data",
+      "@class": "DFTData",
+      "@version": "1.3.0",
+      "functional": {
+        "@module": "turbomoleio.output.data",
+        "@class": "FunctionalData",
+        "@version": "1.3.0",
+        "msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+        "name": "b-p",
+        "func_type": "GGA",
+        "xcfun": null
+      },
+      "ri": null,
+      "spherical_gridsize": 3,
+      "gridpoints": 302,
+      "dispersion_correction": null
+    },
+    "scf": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfData",
+      "@version": "1.3.0",
+      "iterations": {
+        "@module": "turbomoleio.output.data",
+        "@class": "ScfIterationData",
+        "@version": "1.3.0",
+        "energies": [
+          -76.344592728074,
+          -76.344592729464,
+          -76.344946041755
+        ],
+        "first_index": 1,
+        "n_steps": 3,
+        "dampings": [
+          0.3,
+          0.3,
+          0.35
+        ],
+        "converged": true
+      },
+      "diis": true,
+      "diis_error_vect": "FDS-SDF",
+      "conv_tot_en": 1e-07,
+      "conv_one_e_en": 0.0001,
+      "virtual_orbital_shift_on": true,
+      "virtual_orbital_shift_limit": 0.1,
+      "orbital_characterization": "scfconv=7",
+      "restart_file": "mos",
+      "n_occupied_orbitals": 5
+    },
+    "energies": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfEnergiesData",
+      "@version": "1.3.0",
+      "total_energy": -76.34494604176,
+      "kinetic_energy": 75.8640551457,
+      "potential_energy": -152.20900118746,
+      "virial_theorem": 1.99370107753,
+      "wavefunction_norm": 1.0,
+      "coulomb_energy": null,
+      "xc_energy": null,
+      "ts_energy": null,
+      "free_energy": null,
+      "sigma0_energy": null
+    },
+    "electrostatic": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ElectrostaticMomentsData",
+      "@version": "1.3.0",
+      "charge": -0.0,
+      "unrestricted_electrons": null,
+      "dipole_vector": [
+        0.0,
+        0.0,
+        0.843632
+      ],
+      "dipole_norm": 0.8436,
+      "quadrupole_tensor": [
+        [
+          -3.244645,
+          0.0,
+          0.0
+        ],
+        [
+          0.0,
+          -5.314934,
+          0.0
+        ],
+        [
+          0.0,
+          0.0,
+          -5.38053
+        ]
+      ],
+      "quadrupole_trace": -13.940109,
+      "quadrupole_anisotropy": 2.103854
+    },
+    "geometry": {
+      "@module": "turbomoleio.output.data",
+      "@class": "GeometryData",
+      "@version": "1.3.0",
+      "center_of_mass": [
+        0.0,
+        0.0,
+        -0.63629828
+      ],
+      "center_of_charge": [
+        0.0,
+        0.0,
+        -0.53525187
+      ],
+      "molecule": {
+        "@module": "pymatgen.core.structure",
+        "@class": "Molecule",
+        "charge": 0.0,
+        "spin_multiplicity": 1,
+        "sites": [
+          {
+            "name": "O",
+            "species": [
+              {
+                "element": "O",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              0.0,
+              0.0,
+              -0.40463298360307404
+            ],
+            "properties": {}
+          },
+          {
+            "name": "H",
+            "species": [
+              {
+                "element": "H",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              0.7708403302560425,
+              0.0,
+              0.20231649180153702
+            ],
+            "properties": {}
+          },
+          {
+            "name": "H",
+            "species": [
+              {
+                "element": "H",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              -0.7708403302560425,
+              0.0,
+              0.20231649180153702
+            ],
+            "properties": {}
+          }
+        ]
+      }
+    },
+    "basis": {
+      "@module": "turbomoleio.output.data",
+      "@class": "BasisData",
+      "@version": "1.3.0",
+      "basis_per_specie": {
+        "o": "def-SV(P)",
+        "h": "def-SV(P)"
+      },
+      "aux_basis_per_specie": {},
+      "number_scf_basis_func": 18,
+      "number_scf_aux_basis_func": null
+    },
+    "run": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RunData",
+      "@version": "1.3.0",
+      "host": "frontal3",
+      "start_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:20:46.785000"
+      },
+      "end_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:20:47.420000"
+      },
+      "cpu_time": 0.09,
+      "wall_time": 0.68
+    },
+    "tm": {
+      "@module": "turbomoleio.output.data",
+      "@class": "TurbomoleData",
+      "@version": "1.3.0",
+      "version": "7.6",
+      "build": null,
+      "executable": "dscf"
+    },
+    "cosmo": null,
+    "spin": {
+      "@module": "turbomoleio.output.data",
+      "@class": "SpinData",
+      "@version": "1.3.0",
+      "unrestricted": false,
+      "s2": null
+    },
+    "integral": {
+      "@module": "turbomoleio.output.data",
+      "@class": "IntegralData",
+      "@version": "1.3.0",
+      "integral_neglect_threshold": 1.8e-10,
+      "thize": 1e-05,
+      "thime": 5
+    },
+    "smearing": null,
+    "symmetry": {
+      "@module": "turbomoleio.output.data",
+      "@class": "SymmetryData",
+      "@version": "1.3.0",
+      "symbol": "c2v",
+      "n_reps": 4,
+      "reps": [
+        "a1",
+        "a2",
+        "b1",
+        "b2"
+      ]
+    },
+    "periodicity": null
+  },
+  "gradient": {
+    "@module": "turbomoleio.output.files",
+    "@class": "GradOutput",
+    "@version": "1.3.0",
+    "gradients": [
+      [
+        0.0,
+        0.0,
+        -5.391513e-05
+      ],
+      [
+        4.202808e-05,
+        0.0,
+        3.937219e-05
+      ],
+      [
+        -4.202808e-05,
+        0.0,
+        3.937219e-05
+      ]
+    ],
+    "dielectric": [
+      [
+        0.000122,
+        0.0,
+        -0.0
+      ],
+      [
+        0.0,
+        0.0,
+        0.0
+      ],
+      [
+        -0.0,
+        0.0,
+        7.1e-05
+      ]
+    ],
+    "run": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RunData",
+      "@version": "1.3.0",
+      "host": "frontal3",
+      "start_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:20:45.925000"
+      },
+      "end_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:20:46.137000"
+      },
+      "cpu_time": 0.07,
+      "wall_time": 0.26
+    },
+    "tm": {
+      "@module": "turbomoleio.output.data",
+      "@class": "TurbomoleData",
+      "@version": "1.3.0",
+      "version": "7.6",
+      "build": null,
+      "executable": "grad"
+    },
+    "memory": null
+  },
+  "relax": {
+    "@module": "turbomoleio.output.files",
+    "@class": "StatptOutput",
+    "@version": "1.3.0",
+    "info": {
+      "@module": "turbomoleio.output.data",
+      "@class": "StatptData",
+      "@version": "1.3.0",
+      "max_trust_radius": 0.3,
+      "min_trust_radius": 0.001,
+      "init_trust_radius": 0.15,
+      "min_grad_norm_for_gdiis": 0.01,
+      "prev_steps_for_gdiis": 5,
+      "hessian_update_method": "BFGS",
+      "thr_energy_change": 1e-06,
+      "thr_max_displ": 0.001,
+      "thr_max_grad": 0.001,
+      "thr_rms_displ": 0.0005,
+      "thr_rms_grad": 0.0005,
+      "use_defaults": true,
+      "final_step_radius": null
+    },
+    "gradients": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RelaxGradientsData",
+      "@version": "1.3.0",
+      "norm_cartesian": 9.76724e-05,
+      "norm_internal": 7.39605e-05,
+      "max_internal": null
+    },
+    "convergence": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RelaxConvergenceData",
+      "@version": "1.3.0",
+      "energy_change": {
+        "value": 3e-07,
+        "thr": 1e-06,
+        "conv": true
+      },
+      "rms_displ": {
+        "value": 0.0001086,
+        "thr": 0.0005,
+        "conv": true
+      },
+      "max_displ": {
+        "value": 0.0001534,
+        "thr": 0.001,
+        "conv": true
+      },
+      "rms_grad": {
+        "value": 5.23e-05,
+        "thr": 0.0005,
+        "conv": true
+      },
+      "max_grad": {
+        "value": 7.39e-05,
+        "thr": 0.001,
+        "conv": true
+      }
+    },
+    "run": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RunData",
+      "@version": "1.3.0",
+      "host": "frontal3",
+      "start_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:20:46.289000"
+      },
+      "end_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:20:46.662000"
+      },
+      "cpu_time": 0.04,
+      "wall_time": 0.42
+    },
+    "tm": {
+      "@module": "turbomoleio.output.data",
+      "@class": "TurbomoleData",
+      "@version": "1.3.0",
+      "version": "7.6",
+      "build": null,
+      "executable": "statpt"
+    }
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_dscf/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_dscf/ref_parser.json
new file mode 100644
index 0000000..4152274
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_dscf/ref_parser.json
@@ -0,0 +1,271 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "grad",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:20:45.925000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.63633856
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.53528575
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.0,
+        0.0,
+        -0.76469392
+      ],
+      [
+        1.45675797,
+        0.0,
+        0.38234696
+      ],
+      [
+        -1.45675797,
+        0.0,
+        0.38234696
+      ]
+    ],
+    "species": [
+      "o",
+      "h",
+      "h"
+    ],
+    "charges": [
+      8.0,
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": {
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": null
+  },
+  "symmetry": {
+    "symbol": "c2v",
+    "n_reps": 4,
+    "reps": [
+      "a1",
+      "a2",
+      "b1",
+      "b2"
+    ]
+  },
+  "cosmo_header": null,
+  "density_functional_data": {
+    "functional_msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+    "functional_name": "b-p",
+    "functional_type": "GGA",
+    "xcfun": null,
+    "spherical_gridsize": 3,
+    "gridpoints": 302
+  },
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": {
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": true,
+    "virtual_orbital_shift_limit": 0.1,
+    "orbital_characterization": "scfconv=7",
+    "restart_file": "mos",
+    "n_occupied_orbitals": 5
+  },
+  "scf_iterations": {
+    "energies": [
+      -76.344592728074,
+      -76.344592729464,
+      -76.344946041755
+    ],
+    "first_index": 1,
+    "n_steps": 3,
+    "dampings": [
+      0.3,
+      0.3,
+      0.35
+    ],
+    "converged": true
+  },
+  "scf_energies": {
+    "total_energy": -76.34494604176,
+    "kinetic_energy": 75.8640551457,
+    "potential_energy": -152.20900118746,
+    "virial_theorem": 1.99370107753,
+    "wavefunction_norm": 1.0
+  },
+  "cosmo_results": null,
+  "electrostatic_moments": {
+    "unrestricted_electrons": null,
+    "charge": -0.0,
+    "dipole": {
+      "norm": 0.8436,
+      "moment": [
+        0.0,
+        0.0,
+        0.843632
+      ]
+    },
+    "quadrupole": {
+      "trace": -13.940109,
+      "anisotropy": 2.103854,
+      "moment": [
+        [
+          -3.244645,
+          0.0,
+          0.0
+        ],
+        [
+          0.0,
+          -5.314934,
+          0.0
+        ],
+        [
+          0.0,
+          0.0,
+          -5.38053
+        ]
+      ]
+    }
+  },
+  "timings": {
+    "cpu_time": 0.07,
+    "wall_time": 0.26,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:20:46.137000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": {
+    "integral_neglect_threshold": 1.8e-10,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": {
+    "gradients": [
+      [
+        0.0,
+        0.0,
+        -5.391513e-05
+      ],
+      [
+        4.202808e-05,
+        0.0,
+        3.937219e-05
+      ],
+      [
+        -4.202808e-05,
+        0.0,
+        3.937219e-05
+      ]
+    ],
+    "dielectric": [
+      [
+        0.000122,
+        0.0,
+        -0.0
+      ],
+      [
+        0.0,
+        0.0,
+        0.0
+      ],
+      [
+        -0.0,
+        0.0,
+        7.1e-05
+      ]
+    ]
+  },
+  "egrad_excited_state": null,
+  "statpt_info": {
+    "max_trust_radius": 0.3,
+    "min_trust_radius": 0.001,
+    "init_trust_radius": 0.15,
+    "min_grad_norm_for_gdiis": 0.01,
+    "prev_steps_for_gdiis": 5,
+    "hessian_update_method": "BFGS",
+    "thr_energy_change": 1e-06,
+    "thr_max_displ": 0.001,
+    "thr_max_grad": 0.001,
+    "thr_rms_displ": 0.0005,
+    "thr_rms_grad": 0.0005,
+    "use_defaults": true,
+    "final_step_radius": null
+  },
+  "relax_info": null,
+  "relax_gradient_values": {
+    "norm_cartesian": 9.76724e-05,
+    "norm_internal": 7.39605e-05,
+    "max_internal": null
+  },
+  "relax_conv_info": {
+    "energy_change": {
+      "value": 3e-07,
+      "thr": 1e-06,
+      "conv": true
+    },
+    "rms_displ": {
+      "value": 0.0001086,
+      "thr": 0.0005,
+      "conv": true
+    },
+    "rms_grad": {
+      "value": 5.23e-05,
+      "thr": 0.0005,
+      "conv": true
+    },
+    "max_displ": {
+      "value": 0.0001534,
+      "thr": 0.001,
+      "conv": true
+    },
+    "max_grad": {
+      "value": 7.39e-05,
+      "thr": 0.001,
+      "conv": true
+    }
+  },
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_dscf_mpgrad/job.last b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_dscf_mpgrad/job.last
new file mode 100644
index 0000000..9682662
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_dscf_mpgrad/job.last
@@ -0,0 +1,735 @@
+
+OPTIMIZATION CYCLE 5
+mer 25 gen 2023, 00.21.06, CET
+
+ statpt (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:21:06.518 
+
+
+
+                           this is S T A T P T   
+
+
+                     hessian and coordinate update for
+                          stationary point search 
+
+                     by barbara unterreiner, marek sierka,
+                           and reinhart ahlrichs
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                  germany
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.74138490    o      8.000     0
+          1.45624155    0.00000000    0.37069245    h      1.000     0
+         -1.45624155    0.00000000    0.37069245    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000   -0.61694200
+       center of nuclear charge:    0.00000000    0.00000000   -0.51896943
+  Keyword $statpt not found - using default options
+ 
+        ***************  Stationary point options ******************
+        ************************************************************
+           Maximum allowed trust radius:           3.000000E-01
+           Minimum allowed trust radius:           1.000000E-03
+           Initial trust radius:                   1.500000E-01
+           GDIIS used if gradient norm <           1.000000E-02
+           Number of previous steps for GDIIS:       5
+           Hessian update method:                  BFGS
+                        *** Convergence criteria ***                
+           Threshold for energy change:            1.000000E-06
+           Threshold for max displacement element: 1.000000E-03
+           Threshold for max gradient element :    1.000000E-03
+           Threshold for RMS of displacement:      5.000000E-04
+           Threshold for RMS of gradient:          5.000000E-04
+        ************************************************************
+ 
+
+  Keyword $statp missing in file 
+
+  Keyword $statpt not found - using default options
+     Number of symmetry restricted degrees of freedom:     3
+     Constituted by:     1 translational degrees of freedom
+                         0 rotational degrees of freedom
+                         2 internal degrees of freedom
+
+  *************************************************************************
+   ATOM                      CARTESIAN COORDINATES
+    1 o       0.00000000000000      0.00000000000000     -0.74138490104515
+    2 h       1.45624155332485      0.00000000000000      0.37069245052257
+    3 h      -1.45624155332485      0.00000000000000      0.37069245052257
+  *************************************************************************
+   ATOM                      CARTESIAN GRADIENTS  
+    1 o       0.00000000000000      0.00000000000000     -0.00002403335253
+    2 h       0.00006903708529      0.00000000000000      0.00001201664361
+    3 h      -0.00006903708529      0.00000000000000      0.00001201664361
+  *************************************************************************
+
+  norm of actual CARTESIAN gradient:  1.01974E-04
+  norm of actual INTERNAL  gradient:  1.06026E-04
+
+  ENERGY =     -76.1286484093 a.u.; # of cycle =    5
+
+  Approximate Hessian read from $hessapprox data section
+
+  Hessian updated according to BFGS formula
+  Number of zero Hessian eigenvalues:   0
+  Number of structures for GDIIS interpolation:    3
+  GDIIS step:     0.000295
+
+  Transforming internal coordinate displacements to Cartesian space
+      Iteration   1 residual norm     2.949234E-04
+      Iteration   2 residual norm     2.808247E-08
+      Iteration   3 residual norm     4.965068E-16
+      Transformation converged
+      Residual norm:    4.965068E-16 after    3 iterations
+
+      ****************************************************************** 
+                          CONVERGENCE INFORMATION
+
+                               Converged?     Value      Criterion
+             Energy change         yes      0.0000002   0.0000010
+             RMS of displacement   yes      0.0002085   0.0005000
+             RMS of gradient       yes      0.0000750   0.0005000
+             MAX displacement      yes      0.0002933   0.0010000
+             MAX gradient          yes      0.0000879   0.0010000
+      ****************************************************************** 
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.04 seconds
+         total wall-time :   0.26 seconds
+    ------------------------------------------------------------------------
+
+   ****  statpt : all done  ****
+
+
+    2023-01-25 00:21:06.748 
+
+fine, there is no data group "$actual step"
+next step = dscf
+
+ WARNING : length of argument string 
+/projects/matgenix/COMMON/software/TURBOMOLE/evaluation_license/TURBOMOLE_76/bin/em64t-unknown-linux-gnu
+ exceeds   80 characters 
+ argument will be ignored!
+
+
+ dscf (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:21:06.864 
+
+
+
+                             d s c f - program
+
+                   idea & directorship : reinhart ahlrichs
+                   program development : marco haeser
+                                         michael baer
+                           dft version : oliver treutler
+
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                  germany
+
+
+
+   *-----------------------------------------------------------------------*
+   |                     program will use  1 thread(s)                     |
+   *-----------------------------------------------------------------------*
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.74151839    o      8.000     0
+          1.45606104    0.00000000    0.37075920    h      1.000     0
+         -1.45606104    0.00000000    0.37075920    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000   -0.61705308
+       center of nuclear charge:    0.00000000    0.00000000   -0.51906287
+
+   *************************************************************************
+   jobex_mp2_dscf_mpgrad                                                    
+   *************************************************************************
+
+
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+ integral neglect threshold       :  0.18E-09
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+
+ DENSITY CONVERGENCE CHECK SWITCHED ON !
+ SCF CONVERGENCE IF RMS(delta[D]) <     0.1000000000E-06
+
+
+ symmetry group of the molecule :   c2v
+
+ the group has the following generators :
+   c2(z)
+   mirror plane sigma(xz)
+
+    4 symmetry operations found
+
+ there are 4 real representations :   a1   a2   b1   b2  
+
+ maximum number of shells which are related by symmetry :  2
+
+
+          ------------------------
+          nuclear repulsion energy  :   9.07564926557    
+          ------------------------
+
+
+         -----------------
+         -S,T+V- integrals
+         -----------------
+
+ 1e-integrals will be neglected if expon. factor < 0.175893E-10
+ 
+   Difference densities algorithm switched on.
+   The maximal number of linear combinations of
+   difference densities is                    20 .
+
+ DIIS switched on: error vector is FDS-SDF
+ Max. Iterations for DIIS is     :   5
+ DIIS matrix (see manual) 
+    Scaling factor of diagonals  :  1.200
+    threshold for scaling factor :  0.000
+
+ scf convergence criterion : increment of total energy < .1000000D-06
+                  and increment of one-electron energy < .1000000D-03
+
+ MOs are in ASCII format !
+
+
+    mo occupation :
+   irrep   mo's   occupied
+    a1       9        3
+    a2       1        0
+    b1       5        1
+    b2       3        1
+ 
+ number of basis functions   :    18
+ number of occupied orbitals :     5
+ 
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+ mo-orthogonalization by Cholesky decomposition
+
+ automatic virtual orbital shift switched on 
+      shift if e(lumo)-e(homo) < 0.10000000    
+
+
+ DSCF restart information will be dumped onto file mos
+
+ 
+                                              current damping :  0.300
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     RMS[dD(SAO)]   TOL
+   1  -75.937701281859    -122.75559382     37.742243269    0.000D+00 0.175D-09
+          max. resid. norm for Fia-block=  4.330D-05 for orbital      3a1        
+          max. resid. fock norm         =  1.444D-04 for orbital      8a1        
+          Delta Eig. =     0.0022382071 eV 
+ 
+                                              current damping :  0.300
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     RMS[dD(SAO)]   TOL
+   2  -75.937701285158    -122.75560099     37.742250437    0.111D-04 0.111D-09
+          Norm of current diis error: 0.45962E-04
+          max. resid. norm for Fia-block=  1.886D-05 for orbital      3a1        
+          max. resid. fock norm         =  3.520D-05 for orbital      8a1        
+          Delta Eig. =     0.0006094443 eV 
+
+ ENERGY & DENSITY CONVERGED !
+
+ 
+                                              current damping :  0.350
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     RMS[dD(SAO)]   TOL
+   3  -75.937701285808    -122.75559614     37.742245589    0.532D-05 0.844D-10
+          max. resid. norm for Fia-block=  6.142D-06 for orbital      3a1        
+          max. resid. fock norm         =  8.258D-06 for orbital      8a1        
+
+ convergence criteria satisfied after     3 iterations
+
+
+   *************************************************************************
+   jobex_mp2_dscf_mpgrad                                                    
+   *************************************************************************
+
+
+                  ------------------------------------------ 
+                 |  total energy      =    -75.93770128581  |
+                  ------------------------------------------ 
+                 :  kinetic energy    =     75.83505268131  :
+                 :  potential energy  =   -151.77275396712  :
+                 :  virial theorem    =      1.99864825241  :
+                 :  wavefunction norm =      1.00000000000  :
+                  .......................................... 
+
+
+ orbitals $scfmo  will be written to file mos
+
+    irrep                  1a1         2a1         3a1         4a1         5a1  
+ eigenvalues H        -20.54478    -1.31774    -0.56734     0.17142     0.91189
+            eV        -559.0564    -35.8578    -15.4384      4.6646     24.8141
+ occupation              2.0000      2.0000      2.0000
+
+    irrep                  6a1         7a1         8a1         9a1  
+ eigenvalues H          1.20751     1.43716     2.92722     3.30297
+            eV          32.8582     39.1074     79.6543     89.8790
+
+    irrep                  1a2  
+ eigenvalues H          2.93977
+            eV          79.9957
+
+    irrep                  1b1         2b1         3b1         4b1         5b1  
+ eigenvalues H         -0.70465     0.25190     0.80236     1.38266     3.46157
+            eV         -19.1745      6.8546     21.8334     37.6243     94.1948
+ occupation              2.0000
+
+    irrep                  1b2         2b2         3b2  
+ eigenvalues H         -0.50104     1.19873     2.96776
+            eV         -13.6341     32.6195     80.7576
+ occupation              2.0000
+ 
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc           elec       ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+          10.000000     -10.000000       0.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x       0.000000       0.000000       0.000000
+   y       0.000000       0.000000       0.000000
+   z      -5.190629       6.085533       0.894905
+ 
+   | dipole moment | =     0.8949 a.u. =     2.2746 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx       4.240228      -7.337066      -3.096838
+  yy       0.000000      -5.330547      -5.330547
+  zz       4.673721     -10.093564      -5.419843
+  xy       0.000000       0.000000       0.000000
+  xz       0.000000      -0.000000      -0.000000
+  yz       0.000000       0.000000       0.000000
+ 
+     1/3  trace=      -4.615743
+     anisotropy=       2.279668
+ 
+ ==============================================================================
+ 
+HOMO-LUMO Separation
+ HOMO         :   -0.50103940 H =    -13.63398 eV
+ LUMO         :    0.17141810 H =     +4.66453 eV
+ HOMO-LUMO gap:    0.67245751 H =    +18.29851 eV
+ 
+ ==============================================================================
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.07 seconds
+         total wall-time :   0.51 seconds
+    ------------------------------------------------------------------------
+
+   ****  dscf : all done  ****
+
+
+    2023-01-25 00:21:07.342 
+
+fine, there is no data group "$actual step"
+next step = mpgrad
+
+ WARNING : length of argument string 
+/projects/matgenix/COMMON/software/TURBOMOLE/evaluation_license/TURBOMOLE_76/bin/em64t-unknown-linux-gnu
+ exceeds   80 characters 
+ argument will be ignored!
+
+
+ mpgrad (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:21:07.457 
+
+
+
+                             m p g r a d - program
+
+                  F.Haase & R.Ahlrichs (JCompChem 14(1993)907)
+               restructured and UMP2 added: M.Kollwitz (1995/6)
+                     parallel version: G.Corongiu (1997) 
+            symmetry: M.Haeser,J.Almloef,M.Feyereisen (TCA 79(1991)115)
+     energy: R.Ahlrichs,M.Baer,M.Haeser,H.Horn,C.Koelmel (CPL 162(1989)165)
+
+                            quantum chemistry group
+                             university  karlsruhe
+                                   germany
+
+
+  you specified                     11  scratch files in the control file
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.74151839    o      8.000     0
+          1.45606104    0.00000000    0.37075920    h      1.000     0
+         -1.45606104    0.00000000    0.37075920    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000   -0.61705308
+       center of nuclear charge:    0.00000000    0.00000000   -0.51906287
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+ MAXIMUM CORE MEMORY WHICH CAN BE ALLOCATED DYNAMICALLY =  500 Mbytes
+              ( or   65536000 double words )
+
+
+ symmetry group of the molecule :   c2v
+
+ the group has the following generators :
+   c2(z)
+   mirror plane sigma(xz)
+
+    4 symmetry operations found
+
+ there are 4 real representations :   a1   a2   b1   b2  
+
+ maximum number of shells which are related by symmetry :  2
+
+
+ determining totally symmetric integral contributions 
+    - equivalent to irreducible tensor elements - 
+ which can be formed within each quadruple of representations :
+
+             representation quadruple      contributions
+
+   1   1       a1    a1    a1    a1              1
+   2   2       a2    a2    a1    a1              1
+   3   3       a2    a2    a2    a2              1
+   4   4       b1    b1    a1    a1              1
+   5   5       b1    b1    a2    a2              1
+   6   6       b1    b1    b1    b1              1
+   7   7       b2    b1    a2    a1              1
+   8   8       b2    b2    a1    a1              1
+   9   9       b2    b2    a2    a2              1
+  10  10       b2    b2    b1    b1              1
+  11  11       b2    b2    b2    b2              1
+
+
+ total number of totally symmetric contributions    :      11
+ total number of non-equal integral types           :      11
+ total number of non-zero  integral types           :      11
+ t.number of mat.elements of symmetrizing projectors:      11
+ total number of back-transformation matrix elements:      11
+
+    mo occupation :
+   irrep   mo's   occupied
+    a1       9        3
+    a2       1        0
+    b1       5        1
+    b2       3        1
+ 
+ number of basis functions   :    18
+ number of occupied orbitals :     5
+ 
+  MOs are in ASCII format !
+
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+ time elapsed for calculating density matrices :   0.001 sec
+ 
+
+ number of non-frozen orbitals          :    18
+ number of non-frozen occupied orbitals :     5
+
+ setting up bound for integral derivative estimation
+
+ increment for numerical differentiation : 0.00050000
+
+ biggest AO integral is expected to be     4.776656448
+ biggest cartesian 1st derivative AO integral is expected to be     8.648821438
+ sqrt of biggest ao-integral is expected to be      2.1855563    
+
+ number of basis function pairs which contribute 
+ to half-transformed integrals is expected to be :       156
+  iloop=                     1
+ 
+            MULTIPLE PASS Statistics 
+ ----------------------------------------------------
+  pass       irrep     lambda      batch : MO  to  MO
+ ----------------------------------------------------
+   1       1  ->  4    1  ->  1             1  ->   5
+
+
+ **************************************************************
+ RESULTING NUMBER OF INTEGRAL AND DERIVATIVE EVALUATIONS   1
+ **************************************************************
+
+ number of basis function pairs which contribute 
+ to 1st half-transformation of T2 amplitudes    :        177
+ to 2nd half-transformation of T2 amplitudes    :        139
+ 
+ 
+ -----------------------------------------------
+            PASS :   1
+ -----------------------------------------------
+
+ record length scale factor =        8
+
+
+ actual number of basis function pairs which contr. 
+ to half-transformed integrals is                :       156
+
+ cpu for first half-transformation                          0.05 s
+
+ cpu for second half-transformation                         0.00 s
+
+ cpu for calculation of T2-amplitudes                       0.00 s
+
+ cpu to increment the relaxed densities                     0.00 s
+
+ cpu to increment the L-Matrix (3-ext.)                     0.00 s
+
+ cpu to increment the L-Matrix (1-ext.)                     0.00 s
+
+ cpu for first T2 half transformation                       0.00 s
+
+ cpu to increment the 2e-gradient                           0.02 s
+
+            Largest euclidian normes of T2 (for fixed ij)
+            ---------------------------------------------
+                [ i   j ]      norm[ T2(ij) ]
+            ---------------------------------------------
+                  4   3       0.09184923863211
+                  5   3       0.08866339373909
+                  5   4       0.08790964899938
+                  4   4       0.07308212696807
+                  3   3       0.06649069884717
+ 
+
+            Largest T2 amplitudes 
+            ---------------------------------------------
+                [ i   j   a   b ]          T2(ij,ab)
+            ---------------------------------------------
+                  5   3   8  17       0.06062905985224
+                  5   4  15  17       0.04855030161798
+                  5   5  17  17       0.04719788559563
+                  5   4  13  17       0.04432095905248
+                  4   3   8  15       0.04202593074365
+ 
+
+             *****************************************************
+             *                                                   *
+             *      SCF-energy   :     -75.93770128580999        *
+             *      MP2-energy   :      -0.19094710168818        *
+             *      total        :     -76.12864838749817        *
+             *                                                   *
+             *     (MP2-energy evaluated from T2 amplitudes)     *
+             *                                                   *
+             *****************************************************
+
+ 
+---------------------------------------------------------------------------
+ trace of occupied-occupied block of relaxed density :   -0.095686779713110
+ trace of virtual-virtual   block of relaxed density :    0.095686779713110
+---------------------------------------------------------------------------
+
+------------------------------------------------------------
+ cpu needed for calculation of 2e-fock term     0.01 sec.
+------------------------------------------------------------
+
+          -------------------------------------------------
+          -CPHF- contribution to MP2-Gradient via Z-vector 
+          -------------------------------------------------
+
+   Requested convergence is     0.1000000000E-11  RMS 
+
+    iteration :   1    convergence :     0.4301263602E-03
+    iteration :   2    convergence :     0.6235015035E-04
+    iteration :   3    convergence :     0.4718727158E-06
+    iteration :   4    convergence :     0.9245049333E-08
+    iteration :   5    convergence :     0.4214255757E-09
+    iteration :   6    convergence :     0.2812768996E-11
+    iteration :   7    convergence :     0.2023539801E-13
+
+ *** the iterative expansion of z(ai) converged after   7 iterations ***
+----------------------------------------------------------------------
+ cpu needed for solving the linear equation for z-vector     0.01 sec.
+----------------------------------------------------------------------
+
+------------------------------------------------------------
+ cpu needed for calculation of 2e-fock term     0.00 sec.
+------------------------------------------------------------
+
+ 2e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-06
+ outer boundary for 2e-integral derivative neglection is 0.500000E-07
+
+
+ cpu to increment the 2e-gradient                           0.01 s
+
+ 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-10
+
+---------------------------------------------------------------------------
+ cpu needed for calculation of the 1-electron contributions    0.00 sec.
+---------------------------------------------------------------------------
+ 
+                  ------------------------------
+                   total gradient of MP2-energy
+                  ------------------------------
+
+          ------------------------------------------------
+           cartesian gradient of the energy (hartree/bohr)
+          ------------------------------------------------
+
+  ATOM      1 o           2 h           3 h 
+dE/dx  0.0000000D+00  0.3603375D-04 -0.3603375D-04
+dE/dy  0.0000000D+00  0.0000000D+00  0.0000000D+00
+dE/dz -0.4518115D-04  0.2259054D-04  0.2259054D-04
+ 
+ resulting FORCE  (fx,fy,fz) = (0.000D+00,0.000D+00,-.654D-10)
+ resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00)
+
+
+ exx =       0.000105 eyy =       0.000000 ezz =       0.000050
+ eyz =       0.000000 exz =       0.000000 exy =       0.000000
+
+
+ **********************************************************************
+  |maximum component of gradient| : 0.45181147E-04  (atom  1 o )       
+   gradient norm                  : 0.75225416E-04
+ **********************************************************************
+   ***  cartesian gradients written onto   ***
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc          SCF,e       -> SCF,tot          MP2       ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+          10.000000     -10.000000       0.000000      -0.000000       0.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x       0.000000      -0.000000      -0.000000       0.000000      -0.000000
+   y       0.000000       0.000000       0.000000       0.000000       0.000000
+   z      -5.190629       6.085533       0.894905      -0.009568       0.885337
+ 
+   | dipole moment | =     0.8853 a.u. =     2.2503 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx       4.240228      -7.337066      -3.096838      -0.069565      -3.166404
+  yy       0.000000      -5.330547      -5.330547      -0.049562      -5.380108
+  zz       4.673721     -10.093564      -5.419843      -0.041062      -5.460905
+  xy       0.000000       0.000000       0.000000      -0.000000      -0.000000
+  xz       0.000000      -0.000000      -0.000000       0.000000      -0.000000
+  yz       0.000000       0.000000       0.000000       0.000000       0.000000
+ 
+     1/3  trace=      -4.669139
+     anisotropy=       2.255189
+ 
+ ==============================================================================
+ 
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.13 seconds
+         total wall-time :   0.98 seconds
+    ------------------------------------------------------------------------
+
+   ****  mpgrad : all done  ****
+
+
+    2023-01-25 00:21:08.390 
+
+fine, there is no data group "$actual step"
+next step = relax
+ energy change  : actual value =  -0.2302E-06 threshold =   0.1000E-05
+ geom. gradient : actual value =   0.8791E-04 threshold =   0.1000E-02
+
+CONVERGENCY CRITERIA FULFILLED IN CYCLE 5
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_dscf_mpgrad/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_dscf_mpgrad/ref_output.json
new file mode 100644
index 0000000..574ae6a
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_dscf_mpgrad/ref_output.json
@@ -0,0 +1,446 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "JobexOutput",
+  "@version": "1.3.0",
+  "energy": {
+    "@module": "turbomoleio.output.files",
+    "@class": "ScfOutput",
+    "@version": "1.3.0",
+    "dft": null,
+    "scf": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfData",
+      "@version": "1.3.0",
+      "iterations": {
+        "@module": "turbomoleio.output.data",
+        "@class": "ScfIterationData",
+        "@version": "1.3.0",
+        "energies": [
+          -75.937701281859,
+          -75.937701285158,
+          -75.937701285808
+        ],
+        "first_index": 1,
+        "n_steps": 3,
+        "dampings": [
+          0.3,
+          0.3,
+          0.35
+        ],
+        "converged": true
+      },
+      "diis": true,
+      "diis_error_vect": "FDS-SDF",
+      "conv_tot_en": 1e-07,
+      "conv_one_e_en": 0.0001,
+      "virtual_orbital_shift_on": true,
+      "virtual_orbital_shift_limit": 0.1,
+      "orbital_characterization": "scfconv=7",
+      "restart_file": "mos",
+      "n_occupied_orbitals": 5
+    },
+    "energies": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfEnergiesData",
+      "@version": "1.3.0",
+      "total_energy": -75.93770128581,
+      "kinetic_energy": 75.83505268131,
+      "potential_energy": -151.77275396712,
+      "virial_theorem": 1.99864825241,
+      "wavefunction_norm": 1.0,
+      "coulomb_energy": null,
+      "xc_energy": null,
+      "ts_energy": null,
+      "free_energy": null,
+      "sigma0_energy": null
+    },
+    "electrostatic": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ElectrostaticMomentsData",
+      "@version": "1.3.0",
+      "charge": 0.0,
+      "unrestricted_electrons": null,
+      "dipole_vector": [
+        0.0,
+        0.0,
+        0.894905
+      ],
+      "dipole_norm": 0.8949,
+      "quadrupole_tensor": [
+        [
+          -3.096838,
+          0.0,
+          -0.0
+        ],
+        [
+          0.0,
+          -5.330547,
+          0.0
+        ],
+        [
+          -0.0,
+          0.0,
+          -5.419843
+        ]
+      ],
+      "quadrupole_trace": -13.847229,
+      "quadrupole_anisotropy": 2.279668
+    },
+    "geometry": {
+      "@module": "turbomoleio.output.data",
+      "@class": "GeometryData",
+      "@version": "1.3.0",
+      "center_of_mass": [
+        0.0,
+        0.0,
+        -0.61705308
+      ],
+      "center_of_charge": [
+        0.0,
+        0.0,
+        -0.51906287
+      ],
+      "molecule": {
+        "@module": "pymatgen.core.structure",
+        "@class": "Molecule",
+        "charge": 0.0,
+        "spin_multiplicity": 1,
+        "sites": [
+          {
+            "name": "O",
+            "species": [
+              {
+                "element": "O",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              0.0,
+              0.0,
+              -0.39239463345348297
+            ],
+            "properties": {}
+          },
+          {
+            "name": "H",
+            "species": [
+              {
+                "element": "H",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              0.7705143200517215,
+              0.0,
+              0.19619731937262755
+            ],
+            "properties": {}
+          },
+          {
+            "name": "H",
+            "species": [
+              {
+                "element": "H",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              -0.7705143200517215,
+              0.0,
+              0.19619731937262755
+            ],
+            "properties": {}
+          }
+        ]
+      }
+    },
+    "basis": {
+      "@module": "turbomoleio.output.data",
+      "@class": "BasisData",
+      "@version": "1.3.0",
+      "basis_per_specie": {
+        "o": "def-SV(P)",
+        "h": "def-SV(P)"
+      },
+      "aux_basis_per_specie": {},
+      "number_scf_basis_func": 18,
+      "number_scf_aux_basis_func": null
+    },
+    "run": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RunData",
+      "@version": "1.3.0",
+      "host": "frontal3",
+      "start_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:21:06.864000"
+      },
+      "end_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:21:07.342000"
+      },
+      "cpu_time": 0.07,
+      "wall_time": 0.51
+    },
+    "tm": {
+      "@module": "turbomoleio.output.data",
+      "@class": "TurbomoleData",
+      "@version": "1.3.0",
+      "version": "7.6",
+      "build": null,
+      "executable": "dscf"
+    },
+    "cosmo": null,
+    "spin": {
+      "@module": "turbomoleio.output.data",
+      "@class": "SpinData",
+      "@version": "1.3.0",
+      "unrestricted": false,
+      "s2": null
+    },
+    "integral": {
+      "@module": "turbomoleio.output.data",
+      "@class": "IntegralData",
+      "@version": "1.3.0",
+      "integral_neglect_threshold": 1.8e-10,
+      "thize": 1e-05,
+      "thime": 5
+    },
+    "smearing": null,
+    "symmetry": {
+      "@module": "turbomoleio.output.data",
+      "@class": "SymmetryData",
+      "@version": "1.3.0",
+      "symbol": "c2v",
+      "n_reps": 4,
+      "reps": [
+        "a1",
+        "a2",
+        "b1",
+        "b2"
+      ]
+    },
+    "periodicity": null
+  },
+  "gradient": {
+    "@module": "turbomoleio.output.files",
+    "@class": "MP2Output",
+    "@version": "1.3.0",
+    "info": null,
+    "results": {
+      "@module": "turbomoleio.output.data",
+      "@class": "MP2Results",
+      "@version": "1.3.0",
+      "energy": -76.12864838749817
+    },
+    "geometry": {
+      "@module": "turbomoleio.output.data",
+      "@class": "GeometryData",
+      "@version": "1.3.0",
+      "center_of_mass": [
+        0.0,
+        0.0,
+        -0.61705308
+      ],
+      "center_of_charge": [
+        0.0,
+        0.0,
+        -0.51906287
+      ],
+      "molecule": {
+        "@module": "pymatgen.core.structure",
+        "@class": "Molecule",
+        "charge": 0.0,
+        "spin_multiplicity": 1,
+        "sites": [
+          {
+            "name": "O",
+            "species": [
+              {
+                "element": "O",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              0.0,
+              0.0,
+              -0.39239463345348297
+            ],
+            "properties": {}
+          },
+          {
+            "name": "H",
+            "species": [
+              {
+                "element": "H",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              0.7705143200517215,
+              0.0,
+              0.19619731937262755
+            ],
+            "properties": {}
+          },
+          {
+            "name": "H",
+            "species": [
+              {
+                "element": "H",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              -0.7705143200517215,
+              0.0,
+              0.19619731937262755
+            ],
+            "properties": {}
+          }
+        ]
+      }
+    },
+    "basis": {
+      "@module": "turbomoleio.output.data",
+      "@class": "BasisData",
+      "@version": "1.3.0",
+      "basis_per_specie": {
+        "o": "def-SV(P)",
+        "h": "def-SV(P)"
+      },
+      "aux_basis_per_specie": {},
+      "number_scf_basis_func": 18,
+      "number_scf_aux_basis_func": null
+    },
+    "symmetry": {
+      "@module": "turbomoleio.output.data",
+      "@class": "SymmetryData",
+      "@version": "1.3.0",
+      "symbol": "c2v",
+      "n_reps": 4,
+      "reps": [
+        "a1",
+        "a2",
+        "b1",
+        "b2"
+      ]
+    },
+    "cosmo": null,
+    "run": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RunData",
+      "@version": "1.3.0",
+      "host": "frontal3",
+      "start_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:21:07.457000"
+      },
+      "end_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:21:08.390000"
+      },
+      "cpu_time": 0.13,
+      "wall_time": 0.98
+    },
+    "tm": {
+      "@module": "turbomoleio.output.data",
+      "@class": "TurbomoleData",
+      "@version": "1.3.0",
+      "version": "7.6",
+      "build": null,
+      "executable": "mpgrad"
+    }
+  },
+  "relax": {
+    "@module": "turbomoleio.output.files",
+    "@class": "StatptOutput",
+    "@version": "1.3.0",
+    "info": {
+      "@module": "turbomoleio.output.data",
+      "@class": "StatptData",
+      "@version": "1.3.0",
+      "max_trust_radius": 0.3,
+      "min_trust_radius": 0.001,
+      "init_trust_radius": 0.15,
+      "min_grad_norm_for_gdiis": 0.01,
+      "prev_steps_for_gdiis": 5,
+      "hessian_update_method": "BFGS",
+      "thr_energy_change": 1e-06,
+      "thr_max_displ": 0.001,
+      "thr_max_grad": 0.001,
+      "thr_rms_displ": 0.0005,
+      "thr_rms_grad": 0.0005,
+      "use_defaults": true,
+      "final_step_radius": null
+    },
+    "gradients": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RelaxGradientsData",
+      "@version": "1.3.0",
+      "norm_cartesian": 0.000101974,
+      "norm_internal": 0.000106026,
+      "max_internal": null
+    },
+    "convergence": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RelaxConvergenceData",
+      "@version": "1.3.0",
+      "energy_change": {
+        "value": 2e-07,
+        "thr": 1e-06,
+        "conv": true
+      },
+      "rms_displ": {
+        "value": 0.0002085,
+        "thr": 0.0005,
+        "conv": true
+      },
+      "max_displ": {
+        "value": 0.0002933,
+        "thr": 0.001,
+        "conv": true
+      },
+      "rms_grad": {
+        "value": 7.5e-05,
+        "thr": 0.0005,
+        "conv": true
+      },
+      "max_grad": {
+        "value": 8.79e-05,
+        "thr": 0.001,
+        "conv": true
+      }
+    },
+    "run": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RunData",
+      "@version": "1.3.0",
+      "host": "frontal3",
+      "start_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:21:06.518000"
+      },
+      "end_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:21:06.748000"
+      },
+      "cpu_time": 0.04,
+      "wall_time": 0.26
+    },
+    "tm": {
+      "@module": "turbomoleio.output.data",
+      "@class": "TurbomoleData",
+      "@version": "1.3.0",
+      "version": "7.6",
+      "build": null,
+      "executable": "statpt"
+    }
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_dscf_mpgrad/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_dscf_mpgrad/ref_parser.json
new file mode 100644
index 0000000..dfb2d7d
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_dscf_mpgrad/ref_parser.json
@@ -0,0 +1,264 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "statpt",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:06.518000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.616942
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.51896943
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.0,
+        0.0,
+        -0.7413849
+      ],
+      [
+        1.45624155,
+        0.0,
+        0.37069245
+      ],
+      [
+        -1.45624155,
+        0.0,
+        0.37069245
+      ]
+    ],
+    "species": [
+      "o",
+      "h",
+      "h"
+    ],
+    "charges": [
+      8.0,
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": {
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": null
+  },
+  "symmetry": {
+    "symbol": "c2v",
+    "n_reps": 4,
+    "reps": [
+      "a1",
+      "a2",
+      "b1",
+      "b2"
+    ]
+  },
+  "cosmo_header": null,
+  "density_functional_data": null,
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": {
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": true,
+    "virtual_orbital_shift_limit": 0.1,
+    "orbital_characterization": "scfconv=7",
+    "restart_file": "mos",
+    "n_occupied_orbitals": 5
+  },
+  "scf_iterations": {
+    "energies": [
+      -75.937701281859,
+      -75.937701285158,
+      -75.937701285808
+    ],
+    "first_index": 1,
+    "n_steps": 3,
+    "dampings": [
+      0.3,
+      0.3,
+      0.35
+    ],
+    "converged": true
+  },
+  "scf_energies": {
+    "total_energy": -75.93770128581,
+    "kinetic_energy": 75.83505268131,
+    "potential_energy": -151.77275396712,
+    "virial_theorem": 1.99864825241,
+    "wavefunction_norm": 1.0
+  },
+  "cosmo_results": null,
+  "electrostatic_moments": {
+    "unrestricted_electrons": null,
+    "charge": 0.0,
+    "dipole": {
+      "norm": 0.8949,
+      "moment": [
+        0.0,
+        0.0,
+        0.894905
+      ]
+    },
+    "quadrupole": {
+      "trace": -13.847229,
+      "anisotropy": 2.279668,
+      "moment": [
+        [
+          -3.096838,
+          0.0,
+          -0.0
+        ],
+        [
+          0.0,
+          -5.330547,
+          0.0
+        ],
+        [
+          -0.0,
+          0.0,
+          -5.419843
+        ]
+      ]
+    }
+  },
+  "timings": {
+    "cpu_time": 0.04,
+    "wall_time": 0.26,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:06.748000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": {
+    "integral_neglect_threshold": 1.8e-10,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": {
+    "gradients": [
+      [
+        0.0,
+        0.0,
+        -4.518115e-05
+      ],
+      [
+        3.603375e-05,
+        0.0,
+        2.259054e-05
+      ],
+      [
+        -3.603375e-05,
+        0.0,
+        2.259054e-05
+      ]
+    ],
+    "dielectric": [
+      [
+        0.000105,
+        0.0,
+        0.0
+      ],
+      [
+        0.0,
+        0.0,
+        0.0
+      ],
+      [
+        0.0,
+        0.0,
+        5e-05
+      ]
+    ]
+  },
+  "egrad_excited_state": null,
+  "statpt_info": {
+    "max_trust_radius": 0.3,
+    "min_trust_radius": 0.001,
+    "init_trust_radius": 0.15,
+    "min_grad_norm_for_gdiis": 0.01,
+    "prev_steps_for_gdiis": 5,
+    "hessian_update_method": "BFGS",
+    "thr_energy_change": 1e-06,
+    "thr_max_displ": 0.001,
+    "thr_max_grad": 0.001,
+    "thr_rms_displ": 0.0005,
+    "thr_rms_grad": 0.0005,
+    "use_defaults": true,
+    "final_step_radius": null
+  },
+  "relax_info": null,
+  "relax_gradient_values": {
+    "norm_cartesian": 0.000101974,
+    "norm_internal": 0.000106026,
+    "max_internal": null
+  },
+  "relax_conv_info": {
+    "energy_change": {
+      "value": 2e-07,
+      "thr": 1e-06,
+      "conv": true
+    },
+    "rms_displ": {
+      "value": 0.0002085,
+      "thr": 0.0005,
+      "conv": true
+    },
+    "rms_grad": {
+      "value": 7.5e-05,
+      "thr": 0.0005,
+      "conv": true
+    },
+    "max_displ": {
+      "value": 0.0002933,
+      "thr": 0.001,
+      "conv": true
+    },
+    "max_grad": {
+      "value": 8.79e-05,
+      "thr": 0.001,
+      "conv": true
+    }
+  },
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": -76.12864838749817
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/job.last b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/job.last
new file mode 100644
index 0000000..c43cb05
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/job.last
@@ -0,0 +1,861 @@
+
+OPTIMIZATION CYCLE 5
+mer 25 gen 2023, 00.21.30, CET
+
+ statpt (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:21:30.760 
+
+
+
+                           this is S T A T P T   
+
+
+                     hessian and coordinate update for
+                          stationary point search 
+
+                     by barbara unterreiner, marek sierka,
+                           and reinhart ahlrichs
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                  germany
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+         -0.00000193    0.00000000   -0.75291781    o      8.000     0
+          1.44903023    0.00000000    0.37645966    h      1.000     0
+         -1.44902831    0.00000000    0.37645815    h      1.000     0
+ 
+       center of nuclear mass  :   -0.00000160    0.00000000   -0.62653908
+       center of nuclear charge:   -0.00000135    0.00000000   -0.52704247
+  Keyword $statpt not found - using default options
+ 
+        ***************  Stationary point options ******************
+        ************************************************************
+           Maximum allowed trust radius:           3.000000E-01
+           Minimum allowed trust radius:           1.000000E-03
+           Initial trust radius:                   1.500000E-01
+           GDIIS used if gradient norm <           1.000000E-02
+           Number of previous steps for GDIIS:       5
+           Hessian update method:                  BFGS
+                        *** Convergence criteria ***                
+           Threshold for energy change:            1.000000E-06
+           Threshold for max displacement element: 1.000000E-03
+           Threshold for max gradient element :    1.000000E-03
+           Threshold for RMS of displacement:      5.000000E-04
+           Threshold for RMS of gradient:          5.000000E-04
+        ************************************************************
+ 
+
+  Keyword $statp missing in file 
+
+  Keyword $statpt not found - using default options
+     Number of symmetry restricted degrees of freedom:     9
+     Constituted by:     3 translational degrees of freedom
+                         3 rotational degrees of freedom
+                         3 internal degrees of freedom
+
+  *************************************************************************
+   ATOM                      CARTESIAN COORDINATES
+    1 o      -0.00000192643026      0.00000000000000     -0.75291780778856
+    2 h       1.44903023492330      0.00000000000000      0.37645966075832
+    3 h      -1.44902830849306      0.00000000000000      0.37645814703025
+  *************************************************************************
+   ATOM                      CARTESIAN GRADIENTS  
+    1 o      -0.00000069066065      0.00000051602113     -0.00000769072395
+    2 h       0.00000670022795     -0.00000582766389      0.00000253320228
+    3 h      -0.00000600956730      0.00000531164276      0.00000515746534
+  *************************************************************************
+
+  norm of actual CARTESIAN gradient:  1.53652E-05
+  norm of actual INTERNAL  gradient:  1.05543E-05
+
+  ENERGY =     -76.1422441352 a.u.; # of cycle =    5
+
+  Approximate Hessian read from $hessapprox data section
+
+  Hessian updated according to BFGS formula
+  Number of zero Hessian eigenvalues:   0
+  FIRST criterion done:    81844614.4916394                          2
+  Number of structures for GDIIS interpolation:    2
+  GDIIS step:     0.000021
+
+  Transforming internal coordinate displacements to Cartesian space
+      Iteration   1 residual norm     2.096560E-05
+      Iteration   2 residual norm     3.552800E-11
+      Transformation converged
+      Residual norm:    3.552800E-11 after    2 iterations
+
+      ****************************************************************** 
+                          CONVERGENCE INFORMATION
+
+                               Converged?     Value      Criterion
+             Energy change         yes      0.0000000   0.0000010
+             RMS of displacement   yes      0.0000121   0.0005000
+             RMS of gradient       yes      0.0000061   0.0005000
+             MAX displacement      yes      0.0000145   0.0010000
+             MAX gradient          yes      0.0000074   0.0010000
+      ****************************************************************** 
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.04 seconds
+         total wall-time :   0.44 seconds
+    ------------------------------------------------------------------------
+
+   ****  statpt : all done  ****
+
+
+    2023-01-25 00:21:31.133 
+
+fine, there is no data group "$actual step"
+next step = dscf
+
+ WARNING : length of argument string 
+/projects/matgenix/COMMON/software/TURBOMOLE/evaluation_license/TURBOMOLE_76/bin/em64t-unknown-linux-gnu
+ exceeds   80 characters 
+ argument will be ignored!
+
+
+ dscf (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:21:31.360 
+
+
+
+                             d s c f - program
+
+                   idea & directorship : reinhart ahlrichs
+                   program development : marco haeser
+                                         michael baer
+                           dft version : oliver treutler
+
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                  germany
+
+
+
+   *-----------------------------------------------------------------------*
+   |                     program will use  1 thread(s)                     |
+   *-----------------------------------------------------------------------*
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+         -0.00000192    0.00000000   -0.75291401    o      8.000     0
+          1.44901630    0.00000000    0.37645776    h      1.000     0
+         -1.44901438    0.00000000    0.37645625    h      1.000     0
+ 
+       center of nuclear mass  :   -0.00000160    0.00000000   -0.62653592
+       center of nuclear charge:   -0.00000134    0.00000000   -0.52703981
+
+   *************************************************************************
+   jobex_mp2_dscf_mpgrad_cosmo_nosym                                        
+   *************************************************************************
+
+
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+ integral neglect threshold       :  0.18E-09
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+
+ DENSITY CONVERGENCE CHECK SWITCHED ON !
+ SCF CONVERGENCE IF RMS(delta[D]) <     0.1000000000E-06
+
+
+ symmetry group of the molecule :   c1 
+
+ the group has the following generators :
+   c1(z)
+
+    1 symmetry operations found
+
+ there are 1 real representations :   a   
+
+ maximum number of shells which are related by symmetry :  1
+
+ ==============================================================================
+                      COSMO switched on
+ ==============================================================================
+ COSMO stati: segments per atom: H   32 other atoms   92
+ COSMO statistics: nps    136 npspher:     92
+ COSMO surface:
+   number of segments:  136
+   area (bohr**2):      153.922210
+   volume (bohr**3):    172.807865
+ COSMO: check number of disjunct cavities:
+
+       ... OK contiguous cavity found
+
+          ------------------------
+          nuclear repulsion energy  :   9.05419833698    
+          ------------------------
+
+
+         -----------------
+         -S,T+V- integrals
+         -----------------
+
+ 1e-integrals will be neglected if expon. factor < 0.175893E-10
+ 
+   Difference densities algorithm switched on.
+   The maximal number of linear combinations of
+   difference densities is                    20 .
+
+ DIIS switched on: error vector is FDS-SDF
+ Max. Iterations for DIIS is     :   5
+ DIIS matrix (see manual) 
+    Scaling factor of diagonals  :  1.200
+    threshold for scaling factor :  0.000
+
+ scf convergence criterion : increment of total energy < .1000000D-06
+                  and increment of one-electron energy < .1000000D-03
+
+ MOs are in ASCII format !
+
+
+    mo occupation :
+   irrep   mo's   occupied
+    a       18        5
+ 
+ number of basis functions   :    18
+ number of occupied orbitals :     5
+ 
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+ mo-orthogonalization by Cholesky decomposition
+
+ automatic virtual orbital shift switched on 
+      shift if e(lumo)-e(homo) < 0.10000000    
+
+
+ DSCF restart information will be dumped onto file mos
+
+ 
+                                              current damping :  0.300
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     RMS[dD(SAO)]   TOL
+   1  -75.951261327168    -122.80249120     37.797031537    0.000D+00 0.175D-09
+                          Ediel =    -0.015374525834
+          max. resid. norm for Fia-block=  4.294D-06 for orbital      4a         
+          max. resid. fock norm         =  5.751D-06 for orbital     12a         
+          Delta Eig. =     0.0002192333 eV 
+ 
+                                              current damping :  0.300
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     RMS[dD(SAO)]   TOL
+   2  -75.951261327223    -122.80252313     37.797063465    0.659D-06 0.111D-09
+                          Ediel =    -0.015374636205
+          Norm of current diis error: 0.54456E-05
+          max. resid. norm for Fia-block=  1.715D-06 for orbital      4a         
+          max. resid. fock norm         =  2.182D-06 for orbital      8a         
+          Delta Eig. =     0.0001382096 eV 
+
+ ENERGY & DENSITY CONVERGED !
+
+ 
+                                              current damping :  0.350
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     RMS[dD(SAO)]   TOL
+   3  -75.951261327248    -122.80251644     37.797056777    0.294D-06 0.900D-10
+                          Ediel =    -0.015374675936
+          max. resid. norm for Fia-block=  9.218D-07 for orbital      4a         
+          max. resid. fock norm         =  9.354D-07 for orbital      4a         
+
+ convergence criteria satisfied after     3 iterations
+
+
+   *************************************************************************
+   jobex_mp2_dscf_mpgrad_cosmo_nosym                                        
+   *************************************************************************
+
+
+                  ------------------------------------------ 
+                 |  total energy      =    -75.95126132725  |
+                  ------------------------------------------ 
+                 :  kinetic energy    =     75.80147124894  :
+                 :  potential energy  =   -151.75273257619  :
+                 :  virial theorem    =      1.99802781316  :
+                 :  wavefunction norm =      1.00000000000  :
+                  .......................................... 
+
+
+ orbitals $scfmo  will be written to file mos
+
+    irrep                  1a          2a          3a          4a          5a   
+ eigenvalues H        -20.54330    -1.31452    -0.69675    -0.57504    -0.50427
+            eV        -559.0159    -35.7702    -18.9598    -15.6478    -13.7220
+ occupation              2.0000      2.0000      2.0000      2.0000      2.0000
+
+    irrep                  6a          7a          8a          9a         10a   
+ eigenvalues H          0.19299     0.27564     0.79939     0.92870     1.18855
+            eV           5.2515      7.5005     21.7527     25.2715     32.3424
+ 
+ ==============================================================================
+                                  COSMO RESULTS
+ ==============================================================================
+  PARAMETER:
+    nppa:      1082
+    nspa:        92
+    nsph:        32
+    nps:        136
+    npspher:     92
+    disex:   10.0000    
+    disex2:  3538.50    
+    rsolv [A]: 1.3000
+    routf:     0.8500
+    phsran:    0.0    
+    ampran:   0.10E-04
+    cavity:  closed
+    epsilon: infinity
+    refind:     1.300
+    fepsi:      1.0000000
+  CAVITY VOLUME/AREA [a.u.]:
+    surface: V1.0, A matrix: V1.0
+    area:   153.92
+    volume:   172.81
+  SCREENING CHARGE:
+    cosmo      :  -0.003995
+    correction :   0.003570
+    total      :  -0.000425
+  ENERGIES [a.u.]:
+    Total energy            =     -75.9512613272484
+    Total energy + OC corr. =      -75.9514205739
+    Dielectric energy       =       -0.0153746759
+    Diel. energy + OC corr. =       -0.0155339226
+  ELEMENT RADIUS [A]: ATOM LIST
+    o  1.72: 1
+    h  1.30: 2,3
+ ==============================================================================
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc           elec       ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+          10.000000     -10.000000      -0.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x      -0.000013       0.000007      -0.000006
+   y       0.000000      -0.000013      -0.000013
+   z      -5.270398       6.291059       1.020661
+ 
+   | dipole moment | =     1.0207 a.u. =     2.5943 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx       4.199291      -7.192007      -2.992716
+  yy       0.000000      -5.354257      -5.354257
+  zz       4.818476     -10.331401      -5.512925
+  xy       0.000000      -0.000000      -0.000000
+  xz       0.000014       0.000013       0.000027
+  yz       0.000000       0.000011       0.000011
+ 
+     1/3  trace=      -4.619966
+     anisotropy=       2.444740
+ 
+ ==============================================================================
+ 
+HOMO-LUMO Separation
+ HOMO         :   -0.50426929 H =    -13.72187 eV
+ LUMO         :    0.19298721 H =     +5.25145 eV
+ HOMO-LUMO gap:    0.69725650 H =    +18.97333 eV
+ 
+ ==============================================================================
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.14 seconds
+         total wall-time :   1.01 seconds
+    ------------------------------------------------------------------------
+
+   ****  dscf : all done  ****
+
+
+    2023-01-25 00:21:32.291 
+
+fine, there is no data group "$actual step"
+next step = mpgrad
+
+ WARNING : length of argument string 
+/projects/matgenix/COMMON/software/TURBOMOLE/evaluation_license/TURBOMOLE_76/bin/em64t-unknown-linux-gnu
+ exceeds   80 characters 
+ argument will be ignored!
+
+
+ mpgrad (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:21:32.429 
+
+
+
+                             m p g r a d - program
+
+                  F.Haase & R.Ahlrichs (JCompChem 14(1993)907)
+               restructured and UMP2 added: M.Kollwitz (1995/6)
+                     parallel version: G.Corongiu (1997) 
+            symmetry: M.Haeser,J.Almloef,M.Feyereisen (TCA 79(1991)115)
+     energy: R.Ahlrichs,M.Baer,M.Haeser,H.Horn,C.Koelmel (CPL 162(1989)165)
+
+                            quantum chemistry group
+                             university  karlsruhe
+                                   germany
+
+
+  you specified                     11  scratch files in the control file
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+         -0.00000192    0.00000000   -0.75291401    o      8.000     0
+          1.44901630    0.00000000    0.37645776    h      1.000     0
+         -1.44901438    0.00000000    0.37645625    h      1.000     0
+ 
+       center of nuclear mass  :   -0.00000160    0.00000000   -0.62653592
+       center of nuclear charge:   -0.00000134    0.00000000   -0.52703981
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+ MAXIMUM CORE MEMORY WHICH CAN BE ALLOCATED DYNAMICALLY =  500 Mbytes
+              ( or   65536000 double words )
+
+
+ symmetry group of the molecule :   c1 
+
+ the group has the following generators :
+   c1(z)
+
+    1 symmetry operations found
+
+ there are 1 real representations :   a   
+
+ maximum number of shells which are related by symmetry :  1
+
+
+ determining totally symmetric integral contributions 
+    - equivalent to irreducible tensor elements - 
+ which can be formed within each quadruple of representations :
+
+             representation quadruple      contributions
+
+   1   1       a     a     a     a               1
+
+
+ total number of totally symmetric contributions    :       1
+ total number of non-equal integral types           :       1
+ total number of non-zero  integral types           :       1
+ t.number of mat.elements of symmetrizing projectors:       1
+ total number of back-transformation matrix elements:       1
+
+    mo occupation :
+   irrep   mo's   occupied
+    a       18        5
+ 
+ number of basis functions   :    18
+ number of occupied orbitals :     5
+ 
+  MOs are in ASCII format !
+
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+ time elapsed for calculating density matrices :   0.001 sec
+ 
+
+ number of non-frozen orbitals          :    18
+ number of non-frozen occupied orbitals :     5
+
+ setting up bound for integral derivative estimation
+
+ increment for numerical differentiation : 0.00050000
+
+ biggest AO integral is expected to be     4.776656448
+ biggest cartesian 1st derivative AO integral is expected to be     8.648821438
+ sqrt of biggest ao-integral is expected to be      2.1855563    
+
+ number of basis function pairs which contribute 
+ to half-transformed integrals is expected to be :       190
+  iloop=                     1
+ 
+            MULTIPLE PASS Statistics 
+ ----------------------------------------------------
+  pass       irrep     lambda      batch : MO  to  MO
+ ----------------------------------------------------
+   1       1  ->  1    1  ->  5             1  ->   5
+
+
+ **************************************************************
+ RESULTING NUMBER OF INTEGRAL AND DERIVATIVE EVALUATIONS   1
+ **************************************************************
+
+ number of basis function pairs which contribute 
+ to 1st half-transformation of T2 amplitudes    :        211
+ to 2nd half-transformation of T2 amplitudes    :        139
+ 
+ 
+ -----------------------------------------------
+            PASS :   1
+ -----------------------------------------------
+
+ record length scale factor =        8
+
+
+ actual number of basis function pairs which contr. 
+ to half-transformed integrals is                :       190
+
+ cpu for first half-transformation                          0.06 s
+
+ cpu for second half-transformation                         0.00 s
+
+ cpu for calculation of T2-amplitudes                       0.00 s
+
+ cpu to increment the relaxed densities                     0.00 s
+
+ cpu to increment the L-Matrix (3-ext.)                     0.00 s
+
+ cpu to increment the L-Matrix (1-ext.)                     0.00 s
+
+ cpu for first T2 half transformation                       0.00 s
+
+ cpu to increment the 2e-gradient                           0.02 s
+
+            Largest euclidian normes of T2 (for fixed ij)
+            ---------------------------------------------
+                [ i   j ]      norm[ T2(ij) ]
+            ---------------------------------------------
+                  4   3       0.09141165573068
+                  5   4       0.08855428119544
+                  5   3       0.08816045103300
+                  3   3       0.07250596998748
+                  4   4       0.06569408965226
+ 
+
+            Largest T2 amplitudes 
+            ---------------------------------------------
+                [ i   j   a   b ]          T2(ij,ab)
+            ---------------------------------------------
+                  5   4  10  11       0.06088096850855
+                  5   3  12  11       0.04965226181039
+                  5   5  11  11       0.04743754662732
+                  5   3   7  11       0.04405301580796
+                  4   3  12  10       0.04301535467370
+ 
+
+             *****************************************************
+             *                                                   *
+             *      SCF-energy   :     -75.95126132724999        *
+             *      MP2-energy   :      -0.19098280263821        *
+             *      total        :     -76.14224412988821        *
+             *                                                   *
+             *     (MP2-energy evaluated from T2 amplitudes)     *
+             *                                                   *
+             *****************************************************
+
+ 
+---------------------------------------------------------------------------
+ trace of occupied-occupied block of relaxed density :   -0.094941479001530
+ trace of virtual-virtual   block of relaxed density :    0.094941479001530
+---------------------------------------------------------------------------
+ ==============================================================================
+                      COSMO switched on
+ ==============================================================================
+ COSMO stati: segments per atom: H   32 other atoms   92
+ COSMO statistics: nps    136 npspher:     92
+ COSMO surface:
+   number of segments:  136
+   area (bohr**2):      153.922210
+   volume (bohr**3):    172.807865
+ COSMO: check number of disjunct cavities:
+
+       ... OK contiguous cavity found
+            ======================================================
+                      COSMO settings in RICC2
+                   --------------------------
+             Solvent charges are equilibrated for ground state
+             COSMO linear response (LR) contribution included
+             Outlying Charge Correction (OCC) is performed
+             Using epsilon          =    -1.000
+             Using refractive index =     1.300
+            ======================================================
+        IMPORTANT NOTICE: The calculation of the solvent contributions will
+         need the relaxed densities in general. Therefore the actual COSMO
+         energies will be output only at the end of the run. Any energies
+         or excitation energies quoted before that are only intermediate
+         quantities and should be ignored unless you know what you are doing!
+
+ ==============================================================================
+                                  COSMO SETTINGS
+ ==============================================================================
+  PARAMETER:
+    nppa:      1082
+    nspa:        92
+    nsph:        32
+    nps:        136
+    npspher:     92
+    disex:   10.0000    
+    disex2:  3538.50    
+    rsolv [A]: 1.3000
+    routf:     0.8500
+    phsran:    0.0    
+    ampran:   0.10E-04
+    cavity:  closed
+    epsilon: infinity
+    refind:     1.300
+    fepsi:      1.0000000
+  CAVITY VOLUME/AREA [a.u.]:
+    surface: V1.0, A matrix: V1.0
+    area:   153.92
+    volume:   172.81
+  ELEMENT RADIUS [A]: ATOM LIST
+    o  1.72: 1
+    h  1.30: 2,3
+ ==============================================================================
+ COSMO: cphf update in wdens   0
+
+------------------------------------------------------------
+ cpu needed for calculation of 2e-fock term     0.07 sec.
+------------------------------------------------------------
+
+          -------------------------------------------------
+          -CPHF- contribution to MP2-Gradient via Z-vector 
+          -------------------------------------------------
+
+   Requested convergence is     0.1000000000E-11  RMS 
+
+    iteration :   1    convergence :     0.4259684575E-03
+    iteration :   2    convergence :     0.4336001617E-04
+    iteration :   3    convergence :     0.3653965940E-06
+    iteration :   4    convergence :     0.5770990905E-08
+    iteration :   5    convergence :     0.1996218146E-09
+    iteration :   6    convergence :     0.2018914506E-11
+    iteration :   7    convergence :     0.3131525872E-13
+
+ *** the iterative expansion of z(ai) converged after   7 iterations ***
+----------------------------------------------------------------------
+ cpu needed for solving the linear equation for z-vector     0.02 sec.
+----------------------------------------------------------------------
+ COSMO: cphf update in wdens   1
+
+------------------------------------------------------------
+ cpu needed for calculation of 2e-fock term     0.00 sec.
+------------------------------------------------------------
+ COSMO: write data to file cosmo_transfer.tmp
+ ==============================================================================
+                              MP2 COSMO RESULTS
+ ==============================================================================
+  PARAMETER:
+    nppa:      1082
+    nspa:        92
+    nsph:        32
+    nps:        136
+    npspher:     92
+    disex:   10.0000    
+    disex2:  3538.50    
+    rsolv [A]: 1.3000
+    routf:     0.8500
+    phsran:    0.0    
+    ampran:   0.10E-04
+    cavity:  closed
+    epsilon: infinity
+    refind:     1.300
+    fepsi:      1.0000000
+  CAVITY VOLUME/AREA [a.u.]:
+    surface: V1.0, A matrix: V1.0
+    area:   153.92
+    volume:   172.81
+  MP2 SCREENING CHARGE:
+    cosmo      :  -0.004455
+    correction :   0.004028
+    total      :  -0.000426
+  ELEMENT RADIUS [A]: ATOM LIST
+    o  1.72: 1
+    h  1.30: 2,3
+ ==============================================================================
+  Energy contributions:
+   SCF energy (incl. COSMO)                               -75.9512613272
+       dielectric energy(charges from SCF step):           -0.0153746759
+         outlying charge correction (OCC):                 -0.0001592467
+   correlation energy:                                     -0.1909828026
+       direct COSMO contribution (through F):               0.0002236456
+
+  Total energies:
+   MP2-PTE energy (w/o OCC) :                             -76.1422441299
+   MP2-PTE energy (with OCC):                             -76.1424033766
+   MP2-PTED0 energy (w/o OCC):     -76.1422473254
+   MP2-PTED0 energy (with OCC):    -76.1423733779
+ ==============================================================================
+
+ 2e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-06
+ outer boundary for 2e-integral derivative neglection is 0.100000E-06
+
+
+ cpu to increment the 2e-gradient                           0.03 s
+ ==============================================================================
+                      COSMO switched on
+ ==============================================================================
+
+ ... calculate  PTE-COSMO contributions to 1e grad.
+
+ 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-10
+
+COSMO: already initialized
+---------------------------------------------------------------------------
+ cpu needed for calculation of the 1-electron contributions    0.01 sec.
+---------------------------------------------------------------------------
+ 
+                  ------------------------------
+                   total gradient of MP2-energy
+                  ------------------------------
+
+          ------------------------------------------------
+           cartesian gradient of the energy (hartree/bohr)
+          ------------------------------------------------
+
+  ATOM      1 o           2 h           3 h 
+dE/dx -0.6801835D-06  0.3653282D-06  0.3148553D-06
+dE/dy  0.5158911D-06 -0.5827618D-05  0.5311727D-05
+dE/dz -0.2332745D-06 -0.1199601D-05  0.1432819D-05
+ 
+ resulting FORCE  (fx,fy,fz) = (0.488D-14,0.674D-15,-.563D-10)
+ resulting MOMENT (mx,my,mz) = (0.583D-06,0.458D-05,-.161D-04)
+
+
+ exx =       0.000000 eyy =       0.000000 ezz =       0.000000
+ eyz =      -0.000000 exz =      -0.000002 exy =      -0.000008
+
+
+ **********************************************************************
+  |maximum component of gradient| : 0.58276184E-05  (atom  2 h )       
+   gradient norm                  : 0.81659909E-05
+ **********************************************************************
+   ***  cartesian gradients written onto   ***
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc          SCF,e       -> SCF,tot          MP2       ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+          10.000000     -10.000000      -0.000000       0.000000      -0.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x      -0.000013       0.000007      -0.000006      -0.000001      -0.000007
+   y       0.000000      -0.000013      -0.000013      -0.000000      -0.000013
+   z      -5.270398       6.291059       1.020661      -0.010345       1.010315
+ 
+   | dipole moment | =     1.0103 a.u. =     2.5680 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx       4.199291      -7.192007      -2.992716      -0.066511      -3.059227
+  yy       0.000000      -5.354257      -5.354257      -0.043301      -5.397558
+  zz       4.818476     -10.331401      -5.512925      -0.036373      -5.549298
+  xy       0.000000      -0.000000      -0.000000       0.000000      -0.000000
+  xz       0.000014       0.000013       0.000027      -0.000000       0.000027
+  yz       0.000000       0.000011       0.000011      -0.000000       0.000011
+ 
+     1/3  trace=      -4.668695
+     anisotropy=       2.417775
+ 
+ ==============================================================================
+ 
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.24 seconds
+         total wall-time :   1.54 seconds
+    ------------------------------------------------------------------------
+
+   ****  mpgrad : all done  ****
+
+
+    2023-01-25 00:21:33.903 
+
+fine, there is no data group "$actual step"
+next step = relax
+ energy change  : actual value =  -0.2200E-08 threshold =   0.1000E-05
+ geom. gradient : actual value =   0.7381E-05 threshold =   0.1000E-02
+
+CONVERGENCY CRITERIA FULFILLED IN CYCLE 5
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/ref_output.json
new file mode 100644
index 0000000..6767b07
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/ref_output.json
@@ -0,0 +1,503 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "JobexOutput",
+  "@version": "1.3.0",
+  "energy": {
+    "@module": "turbomoleio.output.files",
+    "@class": "ScfOutput",
+    "@version": "1.3.0",
+    "dft": null,
+    "scf": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfData",
+      "@version": "1.3.0",
+      "iterations": {
+        "@module": "turbomoleio.output.data",
+        "@class": "ScfIterationData",
+        "@version": "1.3.0",
+        "energies": [
+          -75.951261327168,
+          -75.951261327223,
+          -75.951261327248
+        ],
+        "first_index": 1,
+        "n_steps": 3,
+        "dampings": [
+          0.3,
+          0.3,
+          0.35
+        ],
+        "converged": true
+      },
+      "diis": true,
+      "diis_error_vect": "FDS-SDF",
+      "conv_tot_en": 1e-07,
+      "conv_one_e_en": 0.0001,
+      "virtual_orbital_shift_on": true,
+      "virtual_orbital_shift_limit": 0.1,
+      "orbital_characterization": "scfconv=7",
+      "restart_file": "mos",
+      "n_occupied_orbitals": 5
+    },
+    "energies": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfEnergiesData",
+      "@version": "1.3.0",
+      "total_energy": -75.95126132725,
+      "kinetic_energy": 75.80147124894,
+      "potential_energy": -151.75273257619,
+      "virial_theorem": 1.99802781316,
+      "wavefunction_norm": 1.0,
+      "coulomb_energy": null,
+      "xc_energy": null,
+      "ts_energy": null,
+      "free_energy": null,
+      "sigma0_energy": null
+    },
+    "electrostatic": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ElectrostaticMomentsData",
+      "@version": "1.3.0",
+      "charge": -0.0,
+      "unrestricted_electrons": null,
+      "dipole_vector": [
+        -6e-06,
+        -1.3e-05,
+        1.020661
+      ],
+      "dipole_norm": 1.0207,
+      "quadrupole_tensor": [
+        [
+          -2.992716,
+          -0.0,
+          2.7e-05
+        ],
+        [
+          -0.0,
+          -5.354257,
+          1.1e-05
+        ],
+        [
+          2.7e-05,
+          1.1e-05,
+          -5.512925
+        ]
+      ],
+      "quadrupole_trace": -13.859898,
+      "quadrupole_anisotropy": 2.44474
+    },
+    "geometry": {
+      "@module": "turbomoleio.output.data",
+      "@class": "GeometryData",
+      "@version": "1.3.0",
+      "center_of_mass": [
+        -1.6e-06,
+        0.0,
+        -0.62653592
+      ],
+      "center_of_charge": [
+        -1.34e-06,
+        0.0,
+        -0.52703981
+      ],
+      "molecule": {
+        "@module": "pymatgen.core.structure",
+        "@class": "Molecule",
+        "charge": 0.0,
+        "spin_multiplicity": 1,
+        "sites": [
+          {
+            "name": "O",
+            "species": [
+              {
+                "element": "O",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              -1.0160202449337599e-06,
+              0.0,
+              -0.39842493586159344
+            ],
+            "properties": {}
+          },
+          {
+            "name": "H",
+            "species": [
+              {
+                "element": "H",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              0.7667864041869846,
+              0.0,
+              0.19921286745959094
+            ],
+            "properties": {}
+          },
+          {
+            "name": "H",
+            "species": [
+              {
+                "element": "H",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              -0.7667853881667397,
+              0.0,
+              0.19921206840200248
+            ],
+            "properties": {}
+          }
+        ]
+      }
+    },
+    "basis": {
+      "@module": "turbomoleio.output.data",
+      "@class": "BasisData",
+      "@version": "1.3.0",
+      "basis_per_specie": {
+        "o": "def-SV(P)",
+        "h": "def-SV(P)"
+      },
+      "aux_basis_per_specie": {},
+      "number_scf_basis_func": 18,
+      "number_scf_aux_basis_func": null
+    },
+    "run": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RunData",
+      "@version": "1.3.0",
+      "host": "frontal3",
+      "start_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:21:31.360000"
+      },
+      "end_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:21:32.291000"
+      },
+      "cpu_time": 0.14,
+      "wall_time": 1.01
+    },
+    "tm": {
+      "@module": "turbomoleio.output.data",
+      "@class": "TurbomoleData",
+      "@version": "1.3.0",
+      "version": "7.6",
+      "build": null,
+      "executable": "dscf"
+    },
+    "cosmo": {
+      "@module": "turbomoleio.output.data",
+      "@class": "CosmoData",
+      "@version": "1.3.0",
+      "info": {
+        "area": 153.92221,
+        "volume": 172.807865
+      },
+      "parameters": {
+        "nppa": 1082,
+        "nspa": 92,
+        "nsph": 32,
+        "nps": 136,
+        "npspher": 92,
+        "disex": 10.0,
+        "disex2": 3538.5,
+        "rsolv": 1.3,
+        "routf": 0.85,
+        "phsran": 0.0,
+        "ampran": 1e-05,
+        "cavity": "closed",
+        "epsilon": "infinity",
+        "refind": 1.3,
+        "fepsi": 1.0
+      },
+      "screening_charge": {
+        "cosmo": -0.003995,
+        "correction": 0.00357,
+        "total": -0.000425
+      },
+      "energies": {
+        "total_energy": -75.9512613272484,
+        "total_energy_oc_corr": -75.9514205739,
+        "dielectric_energy": -0.0153746759,
+        "dielectric_energy_oc_corr": -0.0155339226
+      },
+      "element_radius": {
+        "O": {
+          "radius": 1.72,
+          "sites": [
+            1
+          ]
+        },
+        "H": {
+          "radius": 1.3,
+          "sites": [
+            2,
+            3
+          ]
+        }
+      }
+    },
+    "spin": {
+      "@module": "turbomoleio.output.data",
+      "@class": "SpinData",
+      "@version": "1.3.0",
+      "unrestricted": false,
+      "s2": null
+    },
+    "integral": {
+      "@module": "turbomoleio.output.data",
+      "@class": "IntegralData",
+      "@version": "1.3.0",
+      "integral_neglect_threshold": 1.8e-10,
+      "thize": 1e-05,
+      "thime": 5
+    },
+    "smearing": null,
+    "symmetry": {
+      "@module": "turbomoleio.output.data",
+      "@class": "SymmetryData",
+      "@version": "1.3.0",
+      "symbol": "c1",
+      "n_reps": 1,
+      "reps": [
+        "a"
+      ]
+    },
+    "periodicity": null
+  },
+  "gradient": {
+    "@module": "turbomoleio.output.files",
+    "@class": "MP2Output",
+    "@version": "1.3.0",
+    "info": null,
+    "results": {
+      "@module": "turbomoleio.output.data",
+      "@class": "MP2Results",
+      "@version": "1.3.0",
+      "energy": -76.14224412988821
+    },
+    "geometry": {
+      "@module": "turbomoleio.output.data",
+      "@class": "GeometryData",
+      "@version": "1.3.0",
+      "center_of_mass": [
+        -1.6e-06,
+        0.0,
+        -0.62653592
+      ],
+      "center_of_charge": [
+        -1.34e-06,
+        0.0,
+        -0.52703981
+      ],
+      "molecule": {
+        "@module": "pymatgen.core.structure",
+        "@class": "Molecule",
+        "charge": 0.0,
+        "spin_multiplicity": 1,
+        "sites": [
+          {
+            "name": "O",
+            "species": [
+              {
+                "element": "O",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              -1.0160202449337599e-06,
+              0.0,
+              -0.39842493586159344
+            ],
+            "properties": {}
+          },
+          {
+            "name": "H",
+            "species": [
+              {
+                "element": "H",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              0.7667864041869846,
+              0.0,
+              0.19921286745959094
+            ],
+            "properties": {}
+          },
+          {
+            "name": "H",
+            "species": [
+              {
+                "element": "H",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              -0.7667853881667397,
+              0.0,
+              0.19921206840200248
+            ],
+            "properties": {}
+          }
+        ]
+      }
+    },
+    "basis": {
+      "@module": "turbomoleio.output.data",
+      "@class": "BasisData",
+      "@version": "1.3.0",
+      "basis_per_specie": {
+        "o": "def-SV(P)",
+        "h": "def-SV(P)"
+      },
+      "aux_basis_per_specie": {},
+      "number_scf_basis_func": 18,
+      "number_scf_aux_basis_func": null
+    },
+    "symmetry": {
+      "@module": "turbomoleio.output.data",
+      "@class": "SymmetryData",
+      "@version": "1.3.0",
+      "symbol": "c1",
+      "n_reps": 1,
+      "reps": [
+        "a"
+      ]
+    },
+    "cosmo": {
+      "@module": "turbomoleio.output.data",
+      "@class": "CosmoData",
+      "@version": "1.3.0",
+      "info": {
+        "area": 153.92221,
+        "volume": 172.807865
+      },
+      "parameters": null,
+      "screening_charge": null,
+      "energies": null,
+      "element_radius": null
+    },
+    "run": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RunData",
+      "@version": "1.3.0",
+      "host": "frontal3",
+      "start_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:21:32.429000"
+      },
+      "end_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:21:33.903000"
+      },
+      "cpu_time": 0.24,
+      "wall_time": 1.54
+    },
+    "tm": {
+      "@module": "turbomoleio.output.data",
+      "@class": "TurbomoleData",
+      "@version": "1.3.0",
+      "version": "7.6",
+      "build": null,
+      "executable": "mpgrad"
+    }
+  },
+  "relax": {
+    "@module": "turbomoleio.output.files",
+    "@class": "StatptOutput",
+    "@version": "1.3.0",
+    "info": {
+      "@module": "turbomoleio.output.data",
+      "@class": "StatptData",
+      "@version": "1.3.0",
+      "max_trust_radius": 0.3,
+      "min_trust_radius": 0.001,
+      "init_trust_radius": 0.15,
+      "min_grad_norm_for_gdiis": 0.01,
+      "prev_steps_for_gdiis": 5,
+      "hessian_update_method": "BFGS",
+      "thr_energy_change": 1e-06,
+      "thr_max_displ": 0.001,
+      "thr_max_grad": 0.001,
+      "thr_rms_displ": 0.0005,
+      "thr_rms_grad": 0.0005,
+      "use_defaults": true,
+      "final_step_radius": null
+    },
+    "gradients": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RelaxGradientsData",
+      "@version": "1.3.0",
+      "norm_cartesian": 1.53652e-05,
+      "norm_internal": 1.05543e-05,
+      "max_internal": null
+    },
+    "convergence": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RelaxConvergenceData",
+      "@version": "1.3.0",
+      "energy_change": {
+        "value": 0.0,
+        "thr": 1e-06,
+        "conv": true
+      },
+      "rms_displ": {
+        "value": 1.21e-05,
+        "thr": 0.0005,
+        "conv": true
+      },
+      "max_displ": {
+        "value": 1.45e-05,
+        "thr": 0.001,
+        "conv": true
+      },
+      "rms_grad": {
+        "value": 6.1e-06,
+        "thr": 0.0005,
+        "conv": true
+      },
+      "max_grad": {
+        "value": 7.4e-06,
+        "thr": 0.001,
+        "conv": true
+      }
+    },
+    "run": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RunData",
+      "@version": "1.3.0",
+      "host": "frontal3",
+      "start_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:21:30.760000"
+      },
+      "end_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:21:31.133000"
+      },
+      "cpu_time": 0.04,
+      "wall_time": 0.44
+    },
+    "tm": {
+      "@module": "turbomoleio.output.data",
+      "@class": "TurbomoleData",
+      "@version": "1.3.0",
+      "version": "7.6",
+      "build": null,
+      "executable": "statpt"
+    }
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/ref_parser.json
new file mode 100644
index 0000000..4530c28
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/ref_parser.json
@@ -0,0 +1,308 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "statpt",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:30.760000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      -1.6e-06,
+      0.0,
+      -0.62653908
+    ],
+    "center_of_charge": [
+      -1.35e-06,
+      0.0,
+      -0.52704247
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        -1.93e-06,
+        0.0,
+        -0.75291781
+      ],
+      [
+        1.44903023,
+        0.0,
+        0.37645966
+      ],
+      [
+        -1.44902831,
+        0.0,
+        0.37645815
+      ]
+    ],
+    "species": [
+      "o",
+      "h",
+      "h"
+    ],
+    "charges": [
+      8.0,
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": {
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": null
+  },
+  "symmetry": {
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "cosmo_header": {
+    "area": 153.92221,
+    "volume": 172.807865
+  },
+  "density_functional_data": null,
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": {
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": true,
+    "virtual_orbital_shift_limit": 0.1,
+    "orbital_characterization": "scfconv=7",
+    "restart_file": "mos",
+    "n_occupied_orbitals": 5
+  },
+  "scf_iterations": {
+    "energies": [
+      -75.951261327168,
+      -75.951261327223,
+      -75.951261327248
+    ],
+    "first_index": 1,
+    "n_steps": 3,
+    "dampings": [
+      0.3,
+      0.3,
+      0.35
+    ],
+    "converged": true
+  },
+  "scf_energies": {
+    "total_energy": -75.95126132725,
+    "kinetic_energy": 75.80147124894,
+    "potential_energy": -151.75273257619,
+    "virial_theorem": 1.99802781316,
+    "wavefunction_norm": 1.0
+  },
+  "cosmo_results": {
+    "parameters": {
+      "nppa": 1082,
+      "nspa": 92,
+      "nsph": 32,
+      "nps": 136,
+      "npspher": 92,
+      "disex": 10.0,
+      "disex2": 3538.5,
+      "rsolv": 1.3,
+      "routf": 0.85,
+      "phsran": 0.0,
+      "ampran": 1e-05,
+      "cavity": "closed",
+      "epsilon": "infinity",
+      "refind": 1.3,
+      "fepsi": 1.0
+    },
+    "screening_charge": {
+      "cosmo": -0.003995,
+      "correction": 0.00357,
+      "total": -0.000425
+    },
+    "energies": {
+      "total_energy": -75.9512613272484,
+      "total_energy_oc_corr": -75.9514205739,
+      "dielectric_energy": -0.0153746759,
+      "dielectric_energy_oc_corr": -0.0155339226
+    },
+    "element_radius": {
+      "o": {
+        "radius": 1.72,
+        "sites": [
+          1
+        ]
+      },
+      "h": {
+        "radius": 1.3,
+        "sites": [
+          2,
+          3
+        ]
+      }
+    }
+  },
+  "electrostatic_moments": {
+    "unrestricted_electrons": null,
+    "charge": -0.0,
+    "dipole": {
+      "norm": 1.0207,
+      "moment": [
+        -6e-06,
+        -1.3e-05,
+        1.020661
+      ]
+    },
+    "quadrupole": {
+      "trace": -13.859898,
+      "anisotropy": 2.44474,
+      "moment": [
+        [
+          -2.992716,
+          -0.0,
+          2.7e-05
+        ],
+        [
+          -0.0,
+          -5.354257,
+          1.1e-05
+        ],
+        [
+          2.7e-05,
+          1.1e-05,
+          -5.512925
+        ]
+      ]
+    }
+  },
+  "timings": {
+    "cpu_time": 0.04,
+    "wall_time": 0.44,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:31.133000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": {
+    "integral_neglect_threshold": 1.8e-10,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": {
+    "gradients": [
+      [
+        -6.801835e-07,
+        5.158911e-07,
+        -2.332745e-07
+      ],
+      [
+        3.653282e-07,
+        -5.827618e-06,
+        -1.199601e-06
+      ],
+      [
+        3.148553e-07,
+        5.311727e-06,
+        1.432819e-06
+      ]
+    ],
+    "dielectric": [
+      [
+        0.0,
+        -8e-06,
+        -2e-06
+      ],
+      [
+        -8e-06,
+        0.0,
+        -0.0
+      ],
+      [
+        -2e-06,
+        -0.0,
+        0.0
+      ]
+    ]
+  },
+  "egrad_excited_state": null,
+  "statpt_info": {
+    "max_trust_radius": 0.3,
+    "min_trust_radius": 0.001,
+    "init_trust_radius": 0.15,
+    "min_grad_norm_for_gdiis": 0.01,
+    "prev_steps_for_gdiis": 5,
+    "hessian_update_method": "BFGS",
+    "thr_energy_change": 1e-06,
+    "thr_max_displ": 0.001,
+    "thr_max_grad": 0.001,
+    "thr_rms_displ": 0.0005,
+    "thr_rms_grad": 0.0005,
+    "use_defaults": true,
+    "final_step_radius": null
+  },
+  "relax_info": null,
+  "relax_gradient_values": {
+    "norm_cartesian": 1.53652e-05,
+    "norm_internal": 1.05543e-05,
+    "max_internal": null
+  },
+  "relax_conv_info": {
+    "energy_change": {
+      "value": 0.0,
+      "thr": 1e-06,
+      "conv": true
+    },
+    "rms_displ": {
+      "value": 1.21e-05,
+      "thr": 0.0005,
+      "conv": true
+    },
+    "rms_grad": {
+      "value": 6.1e-06,
+      "thr": 0.0005,
+      "conv": true
+    },
+    "max_displ": {
+      "value": 1.45e-05,
+      "thr": 0.001,
+      "conv": true
+    },
+    "max_grad": {
+      "value": 7.4e-06,
+      "thr": 0.001,
+      "conv": true
+    }
+  },
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": -76.14224412988821
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_ridft_rimp2/job.last b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_ridft_rimp2/job.last
new file mode 100644
index 0000000..14d328c
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_ridft_rimp2/job.last
@@ -0,0 +1,1095 @@
+
+OPTIMIZATION CYCLE 7
+mer 25 gen 2023, 00.20.26, CET
+
+ statpt (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:20:26.906 
+
+
+
+                           this is S T A T P T   
+
+
+                     hessian and coordinate update for
+                          stationary point search 
+
+                     by barbara unterreiner, marek sierka,
+                           and reinhart ahlrichs
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                  germany
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.74170266    o      8.000     0
+          1.45584603    0.00000000    0.37085133    h      1.000     0
+         -1.45584603    0.00000000    0.37085133    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000   -0.61720642
+       center of nuclear charge:    0.00000000    0.00000000   -0.51919187
+  Keyword $statpt not found - using default options
+ 
+        ***************  Stationary point options ******************
+        ************************************************************
+           Maximum allowed trust radius:           3.000000E-01
+           Minimum allowed trust radius:           1.000000E-03
+           Initial trust radius:                   1.500000E-01
+           GDIIS used if gradient norm <           1.000000E-02
+           Number of previous steps for GDIIS:       5
+           Hessian update method:                  BFGS
+                        *** Convergence criteria ***                
+           Threshold for energy change:            1.000000E-06
+           Threshold for max displacement element: 1.000000E-03
+           Threshold for max gradient element :    1.000000E-03
+           Threshold for RMS of displacement:      5.000000E-04
+           Threshold for RMS of gradient:          5.000000E-04
+        ************************************************************
+ 
+
+  Keyword $statp missing in file 
+
+  Keyword $statpt not found - using default options
+  *************************************************************************
+   ATOM                      CARTESIAN COORDINATES
+    1 o       0.00000000000001      0.00000000000000     -0.74170266459489
+    2 h       1.45584602591597      0.00000000000000      0.37085133229744
+    3 h      -1.45584602591597      0.00000000000000      0.37085133229743
+  *************************************************************************
+   ATOM                      CARTESIAN GRADIENTS  
+    1 o       0.00000000000002     -0.00000000000010      0.00001671473433
+    2 h      -0.00000745462602      0.00000000000005     -0.00000835736722
+    3 h       0.00000745462600      0.00000000000005     -0.00000835736723
+  *************************************************************************
+
+  norm of actual CARTESIAN gradient:  2.30264E-05
+
+  ENERGY =     -76.1263574747 a.u.; # of cycle =    7
+
+  Approximate Hessian read from $hessapprox data section
+
+  Hessian updated according to BFGS formula
+  Number of zero Hessian eigenvalues:   6
+  FIRST criterion done:    507322523056150.                          2
+  Number of structures for GDIIS interpolation:    2
+  GDIIS step:     0.000028
+
+      ****************************************************************** 
+                          CONVERGENCE INFORMATION
+
+                               Converged?     Value      Criterion
+             Energy change         yes      0.0000000   0.0000010
+             RMS of displacement   yes      0.0000094   0.0005000
+             RMS of gradient       yes      0.0000077   0.0005000
+             MAX displacement      yes      0.0000229   0.0010000
+             MAX gradient          yes      0.0000167   0.0010000
+      ****************************************************************** 
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.03 seconds
+         total wall-time :   0.31 seconds
+    ------------------------------------------------------------------------
+
+   ****  statpt : all done  ****
+
+
+    2023-01-25 00:20:27.178 
+
+fine, there is no data group "$actual step"
+next step = ridft
+
+ WARNING : length of argument string 
+/projects/matgenix/COMMON/software/TURBOMOLE/evaluation_license/TURBOMOLE_76/bin/em64t-unknown-linux-gnu
+ exceeds   80 characters 
+ argument will be ignored!
+
+
+ ridft (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:20:27.345 
+
+
+
+                                  r i d f t
+
+                        DFT program with RI approximation 
+                                for coulomb part 
+
+
+
+
+                                                 
+                                 References:     
+                                                 
+          TURBOMOLE:                             
+              R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and
+              C. Koelmel
+              Electronic structure calculations on workstation
+              computers: the program system TURBOMOLE
+              Chem. Phys. Lett. 162: 165 (1989)
+          Density Functional:                              
+              O. Treutler and R. Ahlrichs                      
+              Efficient Molecular Numerical Integration Schemes
+              J. Chem. Phys. 102: 346 (1995)                   
+          Parallel Version:                                
+              Performance of parallel TURBOMOLE for Density    
+              Functional Calculations                          
+              M. v. Arnim and R. Ahlrichs                      
+              J. Comp. Chem. 19: 1746 (1998)                   
+          RI-J Method:                                     
+              Auxiliary Basis Sets to approximate Coulomb      
+              Potentials                                       
+              Chem. Phys. Lett. 240: 283 (1995)                
+              K. Eichkorn, O. Treutler, H. Oehm, M. Haeser     
+              and R. Ahlrichs                                  
+              Chem. Phys. Lett. 242: 652 (1995)                
+                                                           
+              Auxiliary Basis Sets for Main Row Atoms and their
+              Use to approximate Coulomb Potentials            
+              K. Eichkorn, F. Weigend, O. Treutler and         
+              R. Ahlrichs                                      
+              Theo. Chem. Acc. 97: 119 (1997)                   
+                                                           
+              Accurate Coulomb-fitting basis sets for H to Rn 
+              F. Weigend                                        
+              Phys. Chem. Chem. Phys. 8: 1057 (2006)            
+                                                           
+          Multipole accelerated RI-J (MARI-J):             
+              Fast evaluation of the Coulomb potential for     
+              electron densities using multipole accelerated   
+              resolution of identity approximation             
+              M. Sierka, A. Hogekamp and R. Ahlrichs           
+              J. Chem. Phys. 118: 9136 (2003)                  
+          RI-JK Method:                                     
+              A fully direct RI-HF algorithm: Implementation,
+              optimised auxiliary basis sets, demonstration of
+              accuracy and efficiency                         
+              F. Weigend                                      
+              Phys. Chem. Chem. Phys. 4: 4285 (2002)           
+          Two-component HF and DFT with spin-orbit coupling:  
+              Self-consistent treatment of spin-orbit         
+              interactions with efficient Hartree-Fock and    
+              density functional methods                      
+              M. K. Armbruster, F. Weigend, C. van Wüllen and 
+              W. Klopper                                      
+              Phys. Chem. Chem. Phys. 10: 1748 (2008)         
+          Two-component difference density and DIIS algorithm 
+              Efficient two-component self-consistent field   
+              procedures and gradients: implementation in     
+              TURBOMOLE and application to Au20-              
+              A. Baldes, F. Weigend                           
+              Mol. Phys. 111: 2617 (2013)                     
+          Relativistic all-electron 2c calculations           
+              An efficient implementation of two-component    
+              relativistic exact-decoupling methods for large 
+              molecules                                       
+              D. Peng, N. Middendorf, F. Weigend, M. Reiher   
+              J. Chem. Phys. 138: 184105 (2013)               
+          Finite nucleus model and SNSO approximation         
+              Efficient implementation of one- and two-       
+              component analytical energy gradients in exact  
+              two-component theory                            
+              Y. J. Franzke, N. Middendorf, F. Weigend        
+              J. Chem. Phys. 148: 104110 (2018)               
+          Grids for all-electron relativistic methods         
+              Error-consistent segmented contracted all-      
+              electron relativistic basis sets of double-     
+              and triple-zeta quality for NMR shielding       
+              constants                                       
+              Y. J. Franzke, R. Tress, T. M. Pazdera,         
+              F. Weigend                                      
+              Phys. Chem. Chem. Phys. 21: 166658 (2019)       
+          Seminumerical exchange algorithms                   
+              Seminumerical calculation of the Hartree-Fock   
+              exchange matirx: Application to two-component   
+              procedures and efficient evaluation of local    
+              hybrid functionsl                               
+               P. Plessow, F. Weigend,                        
+              J. Comput. Chem. 33: 810 (2012)                 
+          Improved seminumerical algorithms                   
+              C. Holzer,                                      
+              J. Chem. Phys. 153 (2020), 184115               
+                                         
+
+
+
+
+              +--------------------------------------------------+
+              |      general information about current run       |
+              +--------------------------------------------------+
+
+ 
+
+ DENSITY CONVERGENCE CHECK SWITCHED ON !
+ SCF CONVERGENCE IF RMS(delta[D]) <     0.1000000000E-06
+
+ A HF calculation using the RI-JK approximation will be carried out.
+ Allocatable memory for RI due to $ricore (MB):                   500
+
+   *************************************************************************
+   jobex_ridft_rimp2                                                        
+   *************************************************************************
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+         -0.00000000    0.00000000   -0.74172557    o      8.000     0
+          1.45584870    0.00000000    0.37086279    h      1.000     0
+         -1.45584870    0.00000000    0.37086279    h      1.000     0
+ 
+       center of nuclear mass  :   -0.00000000    0.00000000   -0.61722549
+       center of nuclear charge:   -0.00000000    0.00000000   -0.51920790
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+ integral neglect threshold       :  0.18E-09
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+ RI-JK AUXILIARY BASIS SET information:
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     97     77   def-SV(P)   [10s8p4d2f1g|14s10p6d2f1g]
+    h        2     20     18   def-SV(P)   [2s2p2d|4s2p2d]
+   ---------------------------------------------------------------------------
+   total:    3    137    113
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   41
+   total number of contracted shells         :   37
+   total number of cartesian basis functions :  133
+   total number of SCF-basis functions       :  113
+
+
+ symmetry group of the molecule :   c1 
+
+ the group has the following generators :
+   c1(z)
+
+    1 symmetry operations found
+
+ there are 1 real representations :   a   
+
+ maximum number of shells which are related by symmetry :  1
+
+
+ biggest AO integral is expected to be     4.776656448
+
+          ------------------------
+          nuclear repulsion energy  :   9.07560426254    
+          ------------------------
+
+
+         -----------------
+         -S,T+V- integrals
+         -----------------
+
+ 1e-integrals will be neglected if expon. factor < 0.175893E-10
+ 
+   Difference densities algorithm switched on.
+   The maximal number of linear combinations of
+   difference densities is                    20 .
+
+ DIIS switched on: error vector is FDS-SDF
+ Max. Iterations for DIIS is     :   5
+ DIIS matrix (see manual) 
+    Scaling factor of diagonals  :  1.200
+    threshold for scaling factor :  0.000
+
+ scf convergence criterion : increment of total energy < .1000000D-06
+                  and increment of one-electron energy < .1000000D-03
+
+ MOs are in ASCII format !
+
+
+    mo occupation :
+   irrep   mo's   occupied
+    a       18        5
+ 
+ number of basis functions   :    18
+ number of occupied orbitals :     5
+ 
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+ mo-orthogonalization by Cholesky decomposition
+
+ automatic virtual orbital shift switched on 
+      shift if e(lumo)-e(homo) < 0.10000000    
+
+  
+           ------------------------
+               RI-JK - INFORMATION
+           ------------------------
+ Contributions to RI integral batches: 
+  neglected integral batches:                     0
+  direct contribution:                            0
+  memory contribution:                    55
+ Memory core needed for (P|Q) and Cholesky      1 MByte
+ Memory core minimum needed except of (P|Q)     1 MByte
+ Total minimum memory core needed (sum)         1 MByte
+  
+ ****************************************
+ Memory allocated for RI-J     1 MByte
+ ****************************************
+                                            
+ total memory allocated for calculation of  (Q|P)**(-1/2) :    1 MiB
+
+  forming (P|Q)**(-1/2) 
+ eigenvalues of original matrix 
+ smallest =0.1008638429278E-05  largest = 10.70260504881    
+  The symmetry information takes                      1  MB
+
+ DSCF restart information will be dumped onto file mos
+
+
+ Starting SCF iterations
+
+ 
+ BLOCKING OF MOS FOR RI-K
+ 
+ 
+ occupied MOs partitioned into blocks of maximum length 5
+ this requires 1 MiB core memory.
+ 
+            MULTIPLE PASS Statistics 
+ ----------------------------------------------------
+  pass       irrep     lambda      batch : MO  to  MO
+ ----------------------------------------------------
+   1       1  ->  1    1  ->  5             1  ->   5
+
+
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     RMS[dD(SAO)]   TOL
+   1  -75.937654280314    -122.75545885     37.742200304    0.000D+00 0.175D-09
+                           RI-K = -8.93287947665     Coul =  46.6750797806    
+                            current damping = 0.300
+ 
+          max. resid. norm for Fia-block=  8.130D-06 for orbital      3a         
+          max. resid. fock norm         =  1.402D-05 for orbital     14a         
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     RMS[dD(SAO)]   TOL
+   2  -75.937654280488    -122.75540741     37.742148868    0.121D-05 0.111D-09
+                           RI-K = -8.93287281732     Coul =  46.6750216855    
+                            current damping = 0.300
+ 
+          Norm of current diis error: 0.98964E-05
+          max. resid. norm for Fia-block=  2.903D-06 for orbital      4a         
+          max. resid. fock norm         =  4.442D-06 for orbital      9a         
+
+ ENERGY & DENSITY CONVERGED !
+
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     RMS[dD(SAO)]   TOL
+   3  -75.937654280521    -122.75541906     37.742160515    0.542D-06 0.891D-10
+                           RI-K = -8.93287451427     Coul =  46.6750350294    
+                            current damping = 0.350
+ 
+          Norm of current diis error: 0.49555E-05
+          max. resid. norm for Fia-block=  1.824D-06 for orbital      4a         
+          max. resid. fock norm         =  1.843D-06 for orbital      4a         
+
+ End of SCF iterations
+
+   convergence criteria satisfied after     3 iterations
+
+
+   *************************************************************************
+   jobex_ridft_rimp2                                                        
+   *************************************************************************
+
+
+                  ------------------------------------------ 
+                 |  total energy      =    -75.93765428052  |
+                  ------------------------------------------ 
+                 :  kinetic energy    =     75.83507472686  :
+                 :  potential energy  =   -151.77272900738  :
+                 :  virial theorem    =      1.99864916089  :
+                 :  wavefunction norm =      1.00000000000  :
+                  .......................................... 
+
+
+ orbitals $scfmo  will be written to file mos
+
+    irrep                  1a          2a          3a          4a          5a   
+ eigenvalues H        -20.54478    -1.31775    -0.70460    -0.56738    -0.50104
+            eV        -559.0564    -35.8582    -19.1733    -15.4392    -13.6341
+ occupation              2.0000      2.0000      2.0000      2.0000      2.0000
+
+    irrep                  6a          7a          8a          9a         10a   
+ eigenvalues H          0.17142     0.25191     0.80234     0.91212     1.19882
+            eV           4.6646      6.8548     21.8329     24.8203     32.6219
+ 
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc           elec       ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+          10.000000     -10.000000      -0.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x      -0.000000       0.000000       0.000000
+   y       0.000000      -0.000000      -0.000000
+   z      -5.192079       6.087197       0.895118
+ 
+   | dipole moment | =     0.8951 a.u. =     2.2752 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx       4.238991      -7.336618      -3.097627
+  yy       0.000000      -5.330535      -5.330535
+  zz       4.676333     -10.096245      -5.419912
+  xy       0.000000       0.000000       0.000000
+  xz       0.000000      -0.000000       0.000000
+  yz       0.000000       0.000000       0.000000
+ 
+     1/3  trace=      -4.616025
+     anisotropy=       2.278911
+ 
+ ==============================================================================
+ 
+HOMO-LUMO Separation
+ HOMO         :   -0.50103870 H =    -13.63396 eV
+ LUMO         :    0.17141883 H =     +4.66455 eV
+ HOMO-LUMO gap:    0.67245753 H =    +18.29851 eV
+ 
+ ==============================================================================
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.10 seconds
+         total wall-time :   0.82 seconds
+    ------------------------------------------------------------------------
+
+   ****  ridft : all done  ****
+
+
+    2023-01-25 00:20:28.107 
+
+fine, there is no data group "$actual step"
+next step = ricc2
+
+ WARNING : length of argument string 
+/projects/matgenix/COMMON/software/TURBOMOLE/evaluation_license/TURBOMOLE_76/bin/em64t-unknown-linux-gnu
+ exceeds   80 characters 
+ argument will be ignored!
+
+
+ ricc2 (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:20:28.255 
+
+ unknown argument: "-l"
+ unknown argument: "
+ 
+ "
+
+
+                              R I C C 2 - PROGRAM
+
+                          the quantum chemistry groups
+                             at the universities in
+                               Karlsruhe & Bochum
+                                   Germany
+
+
+
+   *-----------------------------------------------------------------------*
+   |                     program will use  1 thread(s)                     |
+   *-----------------------------------------------------------------------*
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+         -0.00000000    0.00000000   -0.74172557    o      8.000     0
+          1.45584870    0.00000000    0.37086279    h      1.000     0
+         -1.45584870    0.00000000    0.37086279    h      1.000     0
+ 
+       center of nuclear mass  :   -0.00000000    0.00000000   -0.61722549
+       center of nuclear charge:   -0.00000000    0.00000000   -0.51920790
+
+   *************************************************************************
+   jobex_ridft_rimp2                                                        
+   *************************************************************************
+
+
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+ symmetry group of the molecule :   c1 
+
+ the group has the following generators :
+   c1(z)
+
+    1 symmetry operations found
+
+ there are 1 real representations :   a   
+
+
+   =========================================================================
+
+
+     restricted closed shell calculation for the wavefunction models:
+               MP2        - Second Order Moeller Plesset PT
+
+
+     global parameters for ricc2 program:
+
+        hard restart (reuse of interm.) :  disabled
+        soft restart (reuse of vectors) :  disabled
+        threshold for vector function   :    0.100000E-05
+        convergence threshold energy    :    0.100000E-06
+        linear dependence threshold     :    0.100000E-13
+        global print level              :      1
+        maximum number of iterations    :   200
+        maximum number DIIS vectors     :    10
+        max. dim. of reduced space      :   100
+        core memory limit (MB)          :   500
+
+
+     this is a ground state geometry optimization run at the MP2 level
+
+     Scratch Directory : 
+
+
+   =========================================================================
+
+    der. integral neglect threshold  :  0.10E-07
+    integral neglect threshold       :  0.18E-09
+    integral storage threshold THIZE :  0.10E-04
+    integral storage threshold THIME :         5
+
+
+                  +---------------------------------------------+
+                  | RI-SCF/CPHF auxiliary basis set information |
+                  +---------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     97     77   def-SV(P)   [10s8p4d2f1g|14s10p6d2f1g]
+    h        2     20     18   def-SV(P)   [2s2p2d|4s2p2d]
+   ---------------------------------------------------------------------------
+   total:    3    137    113
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   41
+   total number of contracted shells         :   37
+   total number of cartesian basis functions :  133
+   total number of SCF-basis functions       :  113
+
+
+                  +------------------------------------------+
+                  |     Auxiliary basis set information      |
+                  +------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     72     48   def-SV(P)   [6s5p4d1f|8s6p5d3f]
+    h        2     23     14   def-SV(P)   [3s2p1d|4s3p2d]
+   ---------------------------------------------------------------------------
+   total:    3    118     76
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   31
+   total number of contracted shells         :   28
+   total number of cartesian basis functions :   85
+   total number of SCF-basis functions       :   76
+
+
+ maximum number of shells which are related by symmetry :  1
+
+
+ The symmetry information takes   1 MB
+
+*---------------------------------------------------------------------*
+|               simplified C1 algorithm will be applied               |
+*---------------------------------------------------------------------*
+  MOs are in ASCII format !
+
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+ time elapsed for calculating density matrices :   0.000 sec
+
+
+
+              +--------------------------------------------+
+              | list of orbitals that will be kept frozen: |
+              +--------------------------------------------+
+              |   irrep   index      energy     occ/vir    |
+              +--------------------------------------------+
+              |   a         1      -20.5448     occupied   |
+              +--------------------------------------------+
+
+
+
+   Molecular Orbital Statistic:
+   ============================
+
+   -----------------------------
+   orbitals in total:
+   -----------------------------
+    frozen occupied :      1
+    active occupied :      4
+    active virtual  :     13
+    frozen virtual  :      0
+    all together    :     18
+   -----------------------------
+
+
+     time in riccmos       cpu:  0.00 sec    wall:  0.08 sec    ratio:  0.1
+
+     total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB
+
+
+     calculation of (P|Q) ...
+     time in lp2sym        cpu:  0.00 sec    wall:  0.00 sec    ratio:  1.4
+
+
+     calculation of the Cholesky decomposition of (P|Q)**(-1) ...
+     time in invmetri      cpu:  0.00 sec    wall:  0.03 sec    ratio:  0.1
+
+   threshold for RMS(d[D]) in SCF was     :  0.10E-06
+   integral neglect threshold             :  0.18E-09
+   derivative integral neglect threshold  :  0.10E-07
+
+
+ setting up bound for integral derivative estimation
+
+ increment for numerical differentiation : 0.00050000
+
+   =========================================================================
+
+     Energy of reference wave function is   -75.9376542805200
+     Maximum orbital residual is           0.1842526067255E-05
+
+
+     Number of symmetry-nonredundant auxiliary basis functions:       76
+
+     Block lengths for integral files:
+        frozen occupied (BOI):        1 MiB
+        active occupied (BJI):        1 MiB
+        active virtual  (BAI):        1 MiB
+        frozen virtual  (BGI):        0 MiB
+               general  (BTI):        1 MiB
+
+   =========================================================================
+
+
+
+      A RI-SCF based gradient calculation will be done.
+      A "jkbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF.
+
+      The semi-canonical algorithm will be used for densities
+
+
+                    ========   CC DENSITY MODULE   ========
+
+                      current wave-function model: MP2     
+
+  calculating CC ground state density
+
+   a semicanonical algorithm will be used when possible
+
+    density nr.      cpu/min        wall/min    L     R
+   ------------------------------------------------------
+         1             0.00            0.00    L0     R0  
+   ------------------------------------------------------
+     time in cc_1den       cpu:  0.01 sec    wall:  0.16 sec    ratio:  0.1
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+
+   EMP2            :      -76.126357483129
+   EMP2 from traces:      -76.126357483129
+   Delta           :        0.000000000000
+
+   --------------------------------------------------------------------------
+
+        Solving RI-CPHF equations using a "jkbas" type auxiliary basis
+
+
+ ======== LINEAR CC RESPONSE SOLVER ========
+
+    threshold for convergence: 1.00E-05
+    maximum number of simultaneous Jacobi matrix transformations:  1
+                                                
+     summary of start vectors generation:
+     -------------------------------------------
+     type of solution vectors      : l0o
+     symmetry                      : a  
+     number of vectors requested   :     1
+     number of vectors generated   :     1
+     -------------------------------------------
+                                                
+
+    Iter  #Vectors  time (min)    max. residual 
+    --------------------------------------------
+      1       1         0.00     0.17E+00  (  1)
+      2       1         0.00     0.43E-01  (  1)
+      3       1         0.00     0.79E-02  (  1)
+      4       1         0.01     0.13E-02  (  1)
+      5       1         0.01     0.35E-03  (  1)
+      6       1         0.00     0.49E-04  (  1)
+      7       1         0.00     0.98E-05  (  1)
+    --------------------------------------------
+    converged in  7 iterations
+
+         Total time          0.04 minutes
+
+
+ ===========================================
+
+
+   --------------------------------------------------------------------------
+
+ 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11
+
+ 
+
+     +--------------------------------------------------------------------+
+     | MP2 unrelaxed natural orbital occupation numbers                   |
+     +--------------------------------------------------------------------+
+     | natural orb.  |  occupation numbers                                |
+     +---------------+----------------------------------------------------+
+     | a             |                                                    |
+     |     1 -     5 |     2.0000    1.9868    1.9753    1.9718    1.9706 |
+     |     6 -    10 |     0.0239    0.0221    0.0175    0.0108    0.0046 |
+     |    11 -    14 |     0.0042    0.0035    0.0033    0.0032           |
+     +---------------+----------------------------------------------------+
+      natural orbitals with occ <   0.10E-02 are not shown
+
+      Maximum change in occupation number:
+        occupied         :    -1.47 % (    5 a    )
+        virtual          :     1.19 % (    6 a    )
+ 
+
+     +--------------------------------------------------------------------+
+     | MP2 relaxed   natural orbital occupation numbers                   |
+     +--------------------------------------------------------------------+
+     | natural orb.  |  occupation numbers                                |
+     +---------------+----------------------------------------------------+
+     | a             |                                                    |
+     |     1 -     5 |     2.0000    1.9868    1.9754    1.9720    1.9709 |
+     |     6 -    10 |     0.0238    0.0221    0.0175    0.0108    0.0046 |
+     |    11 -    14 |     0.0042    0.0035    0.0033    0.0032           |
+     +---------------+----------------------------------------------------+
+      natural orbitals with occ <   0.10E-02 are not shown
+
+      Maximum change in occupation number:
+        occupied         :    -1.46 % (    5 a    )
+        virtual          :     1.19 % (    6 a    )
+
+
+ **************************************************************
+ *                                                            *
+ *<<<<<<<<<<  GROUND STATE FIRST-ORDER PROPERTIES  >>>>>>>>>>>*
+ *                                                            *
+ **************************************************************
+
+
+        ------------------------------------------------
+            Method          :  MP2     
+            Total Energy    :    -76.1263574831
+        ------------------------------------------------
+
+
+        ------------------------------------------------
+                      moments of inertia 
+                2.216      4.273      6.489  in a.u.
+
+                   rotational constants 
+             27.16354   14.08913    9.27723  in cm**(-1)
+        ------------------------------------------------
+
+
+  NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and
+        are only correct through first order in the fluctuation potential!
+
+ +===========================================================================+
+ | OPERATOR         | EXPECTAT. VALUE  | ELECTRONIC CONT. | NUCLEAR CONTRIB. |
+ +==================+==================+==================+==================+
+ |                  |                  |                  |                  |
+ | xdiplen  (unrel) |      0.00000000  |      0.00000000  |     -0.00000000  | 
+ | xdiplen  (relax) |      0.00000000  |      0.00000000  |     -0.00000000  | 
+ |                  |                  |                  |                  |
+ | ydiplen  (unrel) |     -0.00000000  |     -0.00000000  |      0.00000000  | 
+ | ydiplen  (relax) |     -0.00000000  |     -0.00000000  |      0.00000000  | 
+ |                  |                  |                  |                  |
+ | zdiplen  (unrel) |      0.89119946  |      6.08327846  |     -5.19207900  | 
+ | zdiplen  (relax) |      0.88505921  |      6.07713821  |     -5.19207900  | 
+ |                  |                  |                  |                  |
+ | xxqudlen (unrel) |     -3.13621909  |     -7.37520999  |      4.23899090  | 
+ | xxqudlen (relax) |     -3.16740121  |     -7.40639211  |      4.23899090  | 
+ |                  |                  |                  |                  |
+ | xyqudlen (unrel) |      0.00000000  |      0.00000000  |      0.00000000  | 
+ | xyqudlen (relax) |      0.00000000  |      0.00000000  |      0.00000000  | 
+ |                  |                  |                  |                  |
+ | xzqudlen (unrel) |      0.00000000  |     -0.00000000  |      0.00000000  | 
+ | xzqudlen (relax) |      0.00000000  |     -0.00000000  |      0.00000000  | 
+ |                  |                  |                  |                  |
+ | yyqudlen (unrel) |     -5.35629156  |     -5.35629156  |      0.00000000  | 
+ | yyqudlen (relax) |     -5.37974844  |     -5.37974844  |      0.00000000  | 
+ |                  |                  |                  |                  |
+ | yzqudlen (unrel) |      0.00000000  |      0.00000000  |      0.00000000  | 
+ | yzqudlen (relax) |      0.00000000  |      0.00000000  |      0.00000000  | 
+ |                  |                  |                  |                  |
+ | zzqudlen (unrel) |     -5.44615511  |    -10.12248810  |      4.67633300  | 
+ | zzqudlen (relax) |     -5.46023104  |    -10.13656404  |      4.67633300  | 
+ |                  |                  |                  |                  |
+ +===========================================================================+
+
+
+     Analysis of relaxed properties:
+     ===============================
+
+
+     dipole moment:
+     --------------
+
+     x      0.00000000
+     y     -0.00000000
+     z      0.88505921
+
+     | dipole moment | =      0.88505921 a.u. =      2.24959612 debye
+
+
+     traceless quadrupole tensor:
+     ----------------------------
+
+               x              y              z
+
+     x     2.25258853     0.00000000     0.00000000
+     y                   -1.06593231     0.00000000
+     z                                  -1.18665622
+
+
+     principal axes of tensor: 
+
+      x' = (   1.0000000,   0.0000000,   0.0000000 )
+      y' = (   0.0000000,   1.0000000,   0.0000000 )
+      z' = (  -0.0000000,   0.0000000,   1.0000000 )
+
+     < Q(x'x') > =      2.25258853 a.u.
+     < Q(y'y') > =     -1.06593231 a.u.
+     < Q(z'z') > =     -1.18665622 a.u.
+
+
+     second moment of electron density:
+     ----------------------------------
+
+               x              y              z
+
+     x     7.40639211    -0.00000000     0.00000000
+     y                    5.37974844    -0.00000000
+     z                                  10.13656404
+
+
+     principal axes of tensor: 
+
+      x' = (   1.0000000,   0.0000000,  -0.0000000 )
+      y' = (   0.0000000,   1.0000000,   0.0000000 )
+      z' = (   0.0000000,   0.0000000,   1.0000000 )
+
+     < x'x'> =      7.40639211 a.u.
+     < y'y'> =      5.37974844 a.u.
+     < z'z'> =     10.13656404 a.u.
+
+     Isotropic second moment:     alpha =      7.64090153 a.u.
+
+     Anisotropy of second moment:  beta =      4.13451436 a.u.
+ 
+
+    --------------------------------------------------------------------------
+
+
+     Analysis of unrelaxed properties:
+     =================================
+
+
+     dipole moment:
+     --------------
+
+     x      0.00000000
+     y     -0.00000000
+     z      0.89119946
+
+     | dipole moment | =      0.89119946 a.u. =      2.26520306 debye
+
+
+     traceless quadrupole tensor:
+     ----------------------------
+
+               x              y              z
+
+     x     2.26500424     0.00000000     0.00000000
+     y                   -1.06510446     0.00000000
+     z                                  -1.19989978
+
+
+     principal axes of tensor: 
+
+      x' = (   1.0000000,   0.0000000,   0.0000000 )
+      y' = (   0.0000000,   1.0000000,   0.0000000 )
+      z' = (  -0.0000000,   0.0000000,   1.0000000 )
+
+     < Q(x'x') > =      2.26500424 a.u.
+     < Q(y'y') > =     -1.06510446 a.u.
+     < Q(z'z') > =     -1.19989978 a.u.
+
+
+     second moment of electron density:
+     ----------------------------------
+
+               x              y              z
+
+     x     7.37520999    -0.00000000     0.00000000
+     y                    5.35629156    -0.00000000
+     z                                  10.12248810
+
+
+     principal axes of tensor: 
+
+      x' = (   1.0000000,   0.0000000,  -0.0000000 )
+      y' = (   0.0000000,   1.0000000,   0.0000000 )
+      z' = (   0.0000000,   0.0000000,   1.0000000 )
+
+     < x'x'> =      7.37520999 a.u.
+     < y'y'> =      5.35629156 a.u.
+     < z'z'> =     10.12248810 a.u.
+
+     Isotropic second moment:     alpha =      7.61799655 a.u.
+
+     Anisotropy of second moment:  beta =      4.14368183 a.u.
+ 
+
+                  ------------------------------
+                   total gradient of MP2 energy      
+                  ------------------------------
+
+          ------------------------------------------------
+           cartesian gradient of the energy (hartree/bohr)
+          ------------------------------------------------
+
+  ATOM      1 o           2 h           3 h 
+dE/dx -0.1451481D-13  0.6738746D-07 -0.6738745D-07
+dE/dy -0.5082223D-13  0.2533680D-13  0.2548543D-13
+dE/dz  0.1680615D-06 -0.8403068D-07 -0.8403068D-07
+ 
+ resulting FORCE  (fx,fy,fz) = (-.430D-14,0.631D-29,0.168D-12)
+ resulting MOMENT (mx,my,mz) = (-.565D-13,0.971D-14,-.216D-15)
+
+
+ **********************************************************************
+  |maximum component of gradient| : 0.16806153E-06  (atom  1 o )       
+   gradient norm                  : 0.22682400E-06
+ **********************************************************************
+
+   ***  orbital-relaxed dipole moment written to   ***
+
+   ***  cartesian gradients written onto   ***
+ 
+ ==============================================================================
+ 
+ Exporting ground state density
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.36 seconds
+         total wall-time :   4.52 seconds
+    ------------------------------------------------------------------------
+
+   ****  ricc2 : all done  ****
+
+
+    2023-01-25 00:20:32.733 
+
+fine, there is no data group "$actual step"
+next step = relax
+ energy change  : actual value =  -0.1800E-08 threshold =   0.1000E-05
+ geom. gradient : actual value =   0.1671E-04 threshold =   0.1000E-02
+
+CONVERGENCY CRITERIA FULFILLED IN CYCLE 7
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_ridft_rimp2/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_ridft_rimp2/ref_output.json
new file mode 100644
index 0000000..db9d8ba
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_ridft_rimp2/ref_output.json
@@ -0,0 +1,368 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "JobexOutput",
+  "@version": "1.3.0",
+  "energy": {
+    "@module": "turbomoleio.output.files",
+    "@class": "ScfOutput",
+    "@version": "1.3.0",
+    "dft": {
+      "@module": "turbomoleio.output.data",
+      "@class": "DFTData",
+      "@version": "1.3.0",
+      "functional": null,
+      "ri": {
+        "@module": "turbomoleio.output.data",
+        "@class": "RiData",
+        "@version": "1.3.0",
+        "ricore": 500,
+        "marij": false,
+        "rij_memory": 1,
+        "rik": true
+      },
+      "spherical_gridsize": null,
+      "gridpoints": null,
+      "dispersion_correction": null
+    },
+    "scf": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfData",
+      "@version": "1.3.0",
+      "iterations": {
+        "@module": "turbomoleio.output.data",
+        "@class": "ScfIterationData",
+        "@version": "1.3.0",
+        "energies": [
+          -75.937654280314,
+          -75.937654280488,
+          -75.937654280521
+        ],
+        "first_index": 1,
+        "n_steps": 3,
+        "dampings": [
+          0.3,
+          0.3,
+          0.35
+        ],
+        "converged": true
+      },
+      "diis": true,
+      "diis_error_vect": "FDS-SDF",
+      "conv_tot_en": 1e-07,
+      "conv_one_e_en": 0.0001,
+      "virtual_orbital_shift_on": true,
+      "virtual_orbital_shift_limit": 0.1,
+      "orbital_characterization": "scfconv=7",
+      "restart_file": "mos",
+      "n_occupied_orbitals": 5
+    },
+    "energies": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfEnergiesData",
+      "@version": "1.3.0",
+      "total_energy": -75.93765428052,
+      "kinetic_energy": 75.83507472686,
+      "potential_energy": -151.77272900738,
+      "virial_theorem": 1.99864916089,
+      "wavefunction_norm": 1.0,
+      "coulomb_energy": null,
+      "xc_energy": null,
+      "ts_energy": null,
+      "free_energy": null,
+      "sigma0_energy": null
+    },
+    "electrostatic": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ElectrostaticMomentsData",
+      "@version": "1.3.0",
+      "charge": -0.0,
+      "unrestricted_electrons": null,
+      "dipole_vector": [
+        0.0,
+        -0.0,
+        0.895118
+      ],
+      "dipole_norm": 0.8951,
+      "quadrupole_tensor": [
+        [
+          -3.097627,
+          0.0,
+          0.0
+        ],
+        [
+          0.0,
+          -5.330535,
+          0.0
+        ],
+        [
+          0.0,
+          0.0,
+          -5.419912
+        ]
+      ],
+      "quadrupole_trace": -13.848074999999998,
+      "quadrupole_anisotropy": 2.278911
+    },
+    "geometry": {
+      "@module": "turbomoleio.output.data",
+      "@class": "GeometryData",
+      "@version": "1.3.0",
+      "center_of_mass": [
+        -0.0,
+        0.0,
+        -0.61722549
+      ],
+      "center_of_charge": [
+        -0.0,
+        0.0,
+        -0.5192079
+      ],
+      "molecule": {
+        "@module": "pymatgen.core.structure",
+        "@class": "Molecule",
+        "charge": 0.0,
+        "spin_multiplicity": 1,
+        "sites": [
+          {
+            "name": "O",
+            "species": [
+              {
+                "element": "O",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              -0.0,
+              0.0,
+              -0.3925042683880378
+            ],
+            "properties": {}
+          },
+          {
+            "name": "H",
+            "species": [
+              {
+                "element": "H",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              0.7704019545627583,
+              0.0,
+              0.19625213683990497
+            ],
+            "properties": {}
+          },
+          {
+            "name": "H",
+            "species": [
+              {
+                "element": "H",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              -0.7704019545627583,
+              0.0,
+              0.19625213683990497
+            ],
+            "properties": {}
+          }
+        ]
+      }
+    },
+    "basis": {
+      "@module": "turbomoleio.output.data",
+      "@class": "BasisData",
+      "@version": "1.3.0",
+      "basis_per_specie": {
+        "o": "def-SV(P)",
+        "h": "def-SV(P)"
+      },
+      "aux_basis_per_specie": {
+        "o": "def-SV(P)",
+        "h": "def-SV(P)"
+      },
+      "number_scf_basis_func": 18,
+      "number_scf_aux_basis_func": 113
+    },
+    "run": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RunData",
+      "@version": "1.3.0",
+      "host": "frontal3",
+      "start_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:20:27.345000"
+      },
+      "end_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:20:28.107000"
+      },
+      "cpu_time": 0.1,
+      "wall_time": 0.82
+    },
+    "tm": {
+      "@module": "turbomoleio.output.data",
+      "@class": "TurbomoleData",
+      "@version": "1.3.0",
+      "version": "7.6",
+      "build": null,
+      "executable": "ridft"
+    },
+    "cosmo": null,
+    "spin": {
+      "@module": "turbomoleio.output.data",
+      "@class": "SpinData",
+      "@version": "1.3.0",
+      "unrestricted": false,
+      "s2": null
+    },
+    "integral": {
+      "@module": "turbomoleio.output.data",
+      "@class": "IntegralData",
+      "@version": "1.3.0",
+      "integral_neglect_threshold": 1.8e-10,
+      "thize": 1e-05,
+      "thime": 5
+    },
+    "smearing": null,
+    "symmetry": {
+      "@module": "turbomoleio.output.data",
+      "@class": "SymmetryData",
+      "@version": "1.3.0",
+      "symbol": "c1",
+      "n_reps": 1,
+      "reps": [
+        "a"
+      ]
+    },
+    "periodicity": null
+  },
+  "gradient": {
+    "@module": "turbomoleio.output.files",
+    "@class": "Ricc2Output",
+    "@version": "1.3.0",
+    "mp2": {
+      "@module": "turbomoleio.output.data",
+      "@class": "MP2Results",
+      "@version": "1.3.0",
+      "energy": -76.1263574831
+    },
+    "run": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RunData",
+      "@version": "1.3.0",
+      "host": "frontal3",
+      "start_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:20:28.255000"
+      },
+      "end_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:20:32.733000"
+      },
+      "cpu_time": 0.36,
+      "wall_time": 4.52
+    },
+    "tm": {
+      "@module": "turbomoleio.output.data",
+      "@class": "TurbomoleData",
+      "@version": "1.3.0",
+      "version": "7.6",
+      "build": null,
+      "executable": "ricc2"
+    }
+  },
+  "relax": {
+    "@module": "turbomoleio.output.files",
+    "@class": "StatptOutput",
+    "@version": "1.3.0",
+    "info": {
+      "@module": "turbomoleio.output.data",
+      "@class": "StatptData",
+      "@version": "1.3.0",
+      "max_trust_radius": 0.3,
+      "min_trust_radius": 0.001,
+      "init_trust_radius": 0.15,
+      "min_grad_norm_for_gdiis": 0.01,
+      "prev_steps_for_gdiis": 5,
+      "hessian_update_method": "BFGS",
+      "thr_energy_change": 1e-06,
+      "thr_max_displ": 0.001,
+      "thr_max_grad": 0.001,
+      "thr_rms_displ": 0.0005,
+      "thr_rms_grad": 0.0005,
+      "use_defaults": true,
+      "final_step_radius": null
+    },
+    "gradients": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RelaxGradientsData",
+      "@version": "1.3.0",
+      "norm_cartesian": 2.30264e-05,
+      "norm_internal": null,
+      "max_internal": null
+    },
+    "convergence": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RelaxConvergenceData",
+      "@version": "1.3.0",
+      "energy_change": {
+        "value": 0.0,
+        "thr": 1e-06,
+        "conv": true
+      },
+      "rms_displ": {
+        "value": 9.4e-06,
+        "thr": 0.0005,
+        "conv": true
+      },
+      "max_displ": {
+        "value": 2.29e-05,
+        "thr": 0.001,
+        "conv": true
+      },
+      "rms_grad": {
+        "value": 7.7e-06,
+        "thr": 0.0005,
+        "conv": true
+      },
+      "max_grad": {
+        "value": 1.67e-05,
+        "thr": 0.001,
+        "conv": true
+      }
+    },
+    "run": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RunData",
+      "@version": "1.3.0",
+      "host": "frontal3",
+      "start_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:20:26.906000"
+      },
+      "end_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:20:27.178000"
+      },
+      "cpu_time": 0.03,
+      "wall_time": 0.31
+    },
+    "tm": {
+      "@module": "turbomoleio.output.data",
+      "@class": "TurbomoleData",
+      "@version": "1.3.0",
+      "version": "7.6",
+      "build": null,
+      "executable": "statpt"
+    }
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_ridft_rimp2/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_ridft_rimp2/ref_parser.json
new file mode 100644
index 0000000..e89fff9
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/h2o_mp2_ridft_rimp2/ref_parser.json
@@ -0,0 +1,269 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "statpt",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:20:26.906000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.61720642
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.51919187
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.0,
+        0.0,
+        -0.74170266
+      ],
+      [
+        1.45584603,
+        0.0,
+        0.37085133
+      ],
+      [
+        -1.45584603,
+        0.0,
+        0.37085133
+      ]
+    ],
+    "species": [
+      "o",
+      "h",
+      "h"
+    ],
+    "charges": [
+      8.0,
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": {
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": 113
+  },
+  "symmetry": {
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "cosmo_header": null,
+  "density_functional_data": null,
+  "rij_info": {
+    "marij": false,
+    "rij_memory": 1,
+    "rik": true,
+    "ricore": 500
+  },
+  "dftd": null,
+  "pre_scf_run": {
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": true,
+    "virtual_orbital_shift_limit": 0.1,
+    "orbital_characterization": "scfconv=7",
+    "restart_file": "mos",
+    "n_occupied_orbitals": 5
+  },
+  "scf_iterations": {
+    "energies": [
+      -75.937654280314,
+      -75.937654280488,
+      -75.937654280521
+    ],
+    "first_index": 1,
+    "n_steps": 3,
+    "dampings": [
+      0.3,
+      0.3,
+      0.35
+    ],
+    "converged": true
+  },
+  "scf_energies": {
+    "total_energy": -75.93765428052,
+    "kinetic_energy": 75.83507472686,
+    "potential_energy": -151.77272900738,
+    "virial_theorem": 1.99864916089,
+    "wavefunction_norm": 1.0
+  },
+  "cosmo_results": null,
+  "electrostatic_moments": {
+    "unrestricted_electrons": null,
+    "charge": -0.0,
+    "dipole": {
+      "norm": 0.8951,
+      "moment": [
+        0.0,
+        -0.0,
+        0.895118
+      ]
+    },
+    "quadrupole": {
+      "trace": -13.848074999999998,
+      "anisotropy": 2.278911,
+      "moment": [
+        [
+          -3.097627,
+          0.0,
+          0.0
+        ],
+        [
+          0.0,
+          -5.330535,
+          0.0
+        ],
+        [
+          0.0,
+          0.0,
+          -5.419912
+        ]
+      ]
+    }
+  },
+  "timings": {
+    "cpu_time": 0.03,
+    "wall_time": 0.31,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:20:27.178000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": {
+    "integral_neglect_threshold": 1.8e-10,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": {
+    "gradients": [
+      [
+        -1.451481e-14,
+        -5.082223e-14,
+        1.680615e-07
+      ],
+      [
+        6.738746e-08,
+        2.53368e-14,
+        -8.403068e-08
+      ],
+      [
+        -6.738745e-08,
+        2.548543e-14,
+        -8.403068e-08
+      ]
+    ],
+    "dielectric": [
+      [
+        0.0,
+        0.0,
+        0.0
+      ],
+      [
+        0.0,
+        0.0,
+        0.0
+      ],
+      [
+        0.0,
+        0.0,
+        0.0
+      ]
+    ]
+  },
+  "egrad_excited_state": null,
+  "statpt_info": {
+    "max_trust_radius": 0.3,
+    "min_trust_radius": 0.001,
+    "init_trust_radius": 0.15,
+    "min_grad_norm_for_gdiis": 0.01,
+    "prev_steps_for_gdiis": 5,
+    "hessian_update_method": "BFGS",
+    "thr_energy_change": 1e-06,
+    "thr_max_displ": 0.001,
+    "thr_max_grad": 0.001,
+    "thr_rms_displ": 0.0005,
+    "thr_rms_grad": 0.0005,
+    "use_defaults": true,
+    "final_step_radius": null
+  },
+  "relax_info": null,
+  "relax_gradient_values": {
+    "norm_cartesian": 2.30264e-05,
+    "norm_internal": null,
+    "max_internal": null
+  },
+  "relax_conv_info": {
+    "energy_change": {
+      "value": 0.0,
+      "thr": 1e-06,
+      "conv": true
+    },
+    "rms_displ": {
+      "value": 9.4e-06,
+      "thr": 0.0005,
+      "conv": true
+    },
+    "rms_grad": {
+      "value": 7.7e-06,
+      "thr": 0.0005,
+      "conv": true
+    },
+    "max_displ": {
+      "value": 2.29e-05,
+      "thr": 0.001,
+      "conv": true
+    },
+    "max_grad": {
+      "value": 1.67e-05,
+      "thr": 0.001,
+      "conv": true
+    }
+  },
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": -76.1263574831
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/jobex/no3_ridft/job.last b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/no3_ridft/job.last
new file mode 100644
index 0000000..013f85e
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/no3_ridft/job.last
@@ -0,0 +1,900 @@
+
+OPTIMIZATION CYCLE 4
+mer 25 gen 2023, 00.19.37, CET
+
+ WARNING : length of argument string 
+/projects/matgenix/COMMON/software/TURBOMOLE/evaluation_license/TURBOMOLE_76/bin/em64t-unknown-linux-gnu
+ exceeds   80 characters 
+ argument will be ignored!
+
+
+ rdgrad (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:19:37.564 
+
+
+ UHF modus switched on !
+
+
+                                 r d g r a d
+
+                          gradient for ridft program 
+
+                        by K.Eichkorn, O.Treutler, H.Oehm, 
+                             M.Haeser and R.Ahlrichs
+                  (Chemical Physics Letters 242 (1995) 652-660)
+                    parallel version: M.v.Arnim  &  R.Ahlrichs
+                            quantum chemistry group
+                             university  karlsruhe
+                                   germany
+
+
+
+
+                          References             
+                                                 
+          Density Functional:                              
+              O. Treutler and R. Ahlrichs                      
+              Efficient Molecular Numerical Integration Schemes
+              J. Chem. Phys. 102: 346 (1995)                   
+          Parallel Version:                                
+              Performance of parallel TURBOMOLE for Density    
+              Functional Calculations                          
+              M. v. Arnim and R. Ahlrichs                      
+              J. Comp. Chem. 19: 1746 (1998)                   
+          RI-J Method:                                     
+              Auxiliary Basis Sets to approximate Coulomb      
+              Potentials                                       
+              Chem. Phys. Lett. 240: 283 (1995)                
+              K. Eichkorn, O. Treutler, H. Oehm, M. Haeser     
+              and R. Ahlrichs                                  
+              Chem. Phys. Lett. 242: 652 (1995)                
+                                                           
+              Auxiliary Basis Sets for Main Row Atoms and their
+              Use to approximate Coulomb Potentials            
+              K. Eichkorn, F. Weigend, O. Treutler and         
+              R. Ahlrichs                                      
+              Theo. Chem. Acc. 97: 119 (1997)                  
+          Relativistic Two-component ECP formalism             
+              Efficient two-component self-consistent field    
+              procedures and gradients: implementation in      
+              TURBOMOLE and application to Au20-               
+              A. Baldes and F. Weigend                         
+              Mol. Phys. 111: 2617 (2013)                      
+          Relativistic all-electron 2c calculations (X2C, DLU) 
+              Efficient implementation of one- and two-component
+              analytical energy gradients in exact two-component
+              theory                                           
+              Y. J. Franzke, N. Middendorf and F. Weigend      
+              J. Chem. Phys. 148: 104110 (2018)                
+          Exploitation of symmetry in scalar X2C response      
+              NMR shielding tensors and chemical shifts in     
+              scalar-relativistic local exact two-component    
+              theory                                           
+              Y. J. Franzke and F. Weigend                     
+              J. Chem. Theory Comput. 15: 1028 (2019)          
+                                                              
+
+
+
+   *************************************************************************
+   ridft                                                                    
+   *************************************************************************
+
+
+
+ integral neglect threshold       :  0.56E-10
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+ A DFT gradient calculation using the RI-J approximation will be carried out.
+  
+  
+ AUXILIARY BASIS SET information:
+
+ symmetry group of the molecule :   d3h
+
+ the group has the following generators :
+   c3(z)
+   c2(x)
+   mirror plane sigma(xy)
+
+   12 symmetry operations found
+
+ there are 6 real representations :   a1'  a2'  e'   a1"  a2"  e"  
+
+ maximum number of shells which are related by symmetry :  3
+
+
+    mo occupation :
+   irrep   mo's   occupied
+    a1'     11        4
+    a2'      3        1
+    e'      13        4
+    a1"      1        0
+    a2"      5        1
+    e"       5        1
+ 
+ number of basis functions   :    56
+ number of occupied orbitals :    16
+ 
+
+ biggest AO integral is expected to be     4.776656448
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     2
+ partition function    : becke
+ partition sharpness   :                     3
+  
+ grid rotated due to d3 symmetry
+  
+           ------------------------
+             RDGRAD - INFORMATION
+           ------------------------
+  
+ Threshold for integral neglect (rithr1): 1E-10
+ Threshold for integral neglect (rithr2): 1E-10
+ Contributions to RI integral batches: 
+  neglected integral batches:                   202
+  direct contribution:                           98
+     
+ ****************************************
+ Memory allocated for RDGRAD: 1 MiB
+ ****************************************
+                                            
+     
+
+ nuclear repulsion energy  :   118.545895077    
+
+  MOs are in ASCII format !
+
+
+ reading orbital data $uhfmo_alpha  from file alpha
+ orbital characterization : scfconv=7
+
+ reading orbital data $uhfmo_beta  from file beta
+ orbital characterization : scfconv=7
+  Deviation of MOs from orthonormality   1.061447596484300E-010
+  W A R N I N G 
+  Deviation of MOs from orthonormality   1.061644105959658E-010
+  W A R N I N G 
+
+    ----------------------------------------
+     S+T+V CONTRIBUTIONS TO ENERGY GRADIENT 
+    ----------------------------------------
+
+ 1e-integral 1st. derivatives will be neglected if expon. factor < 0.111586E-12
+
+
+ setting up bound for integral derivative estimation
+
+ increment for numerical differentiation : 0.00050000
+
+ biggest AO integral is expected to be     4.776656448
+ biggest cartesian 1st derivative AO integral is expected to be     8.648821438
+          Overall gridpoints after grid construction =          4268
+
+ Integrated ground state density     :   31.00001464373376    
+
+ Integrated ground state spin density:   1.000004195112869    
+
+
+          ------------------------------------------------
+           cartesian gradient of the energy (hartree/bohr)
+          ------------------------------------------------
+
+  ATOM      1 n           2 o           3 o           4 o 
+dE/dx  0.0000000D+00  0.6026714D-05  0.6026714D-05 -0.1205343D-04
+dE/dy  0.0000000D+00 -0.1043857D-04  0.1043857D-04  0.0000000D+00
+dE/dz  0.0000000D+00  0.0000000D+00  0.0000000D+00  0.0000000D+00
+ 
+ resulting FORCE  (fx,fy,fz) = (-.178D-14,-.592D-15,0.000D+00)
+ resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.130D-14)
+
+
+ exx =      -0.000043 eyy =      -0.000043 ezz =       0.000000
+ eyz =       0.000000 exz =       0.000000 exy =       0.000000
+
+
+ **********************************************************************
+  |maximum component of gradient| : 0.12053428E-04  (atom  4 o )       
+   gradient norm                  : 0.20877149E-04
+ **********************************************************************
+   ***  cartesian gradients written onto   ***
+
+
+     --- calculation of the energy gradient finished ---
+
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.11 seconds
+         total wall-time :   0.33 seconds
+    ------------------------------------------------------------------------
+
+   ****  rdgrad : all done  ****
+
+
+    2023-01-25 00:19:37.838 
+
+fine, there is no data group "$actual step"
+next step = relax
+
+ statpt (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:19:38.051 
+
+
+
+                           this is S T A T P T   
+
+
+                     hessian and coordinate update for
+                          stationary point search 
+
+                     by barbara unterreiner, marek sierka,
+                           and reinhart ahlrichs
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                  germany
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000    0.00000000    n      7.000     0
+         -1.17613204    2.03712046    0.00000000    o      8.000     0
+         -1.17613204   -2.03712046    0.00000000    o      8.000     0
+          2.35226409    0.00000000    0.00000000    o      8.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000    0.00000000
+       center of nuclear charge:    0.00000000    0.00000000    0.00000000
+  Keyword $statpt not found - using default options
+ 
+        ***************  Stationary point options ******************
+        ************************************************************
+           Maximum allowed trust radius:           3.000000E-01
+           Minimum allowed trust radius:           1.000000E-03
+           Initial trust radius:                   1.500000E-01
+           GDIIS used if gradient norm <           1.000000E-02
+           Number of previous steps for GDIIS:       5
+           Hessian update method:                  BFGS
+                        *** Convergence criteria ***                
+           Threshold for energy change:            1.000000E-06
+           Threshold for max displacement element: 1.000000E-03
+           Threshold for max gradient element :    1.000000E-03
+           Threshold for RMS of displacement:      5.000000E-04
+           Threshold for RMS of gradient:          5.000000E-04
+        ************************************************************
+ 
+
+  Keyword $statp missing in file 
+
+  Keyword $statpt not found - using default options
+     Number of symmetry restricted degrees of freedom:     1
+     Constituted by:     0 translational degrees of freedom
+                         0 rotational degrees of freedom
+                         1 internal degrees of freedom
+
+  *************************************************************************
+   ATOM                      CARTESIAN COORDINATES
+    1 n       0.00000000000000      0.00000000000000      0.00000000000000
+    2 o      -1.17613204364309      2.03712045599966      0.00000000000000
+    3 o      -1.17613204364309     -2.03712045599966      0.00000000000000
+    4 o       2.35226408728620      0.00000000000000      0.00000000000000
+  *************************************************************************
+   ATOM                      CARTESIAN GRADIENTS  
+    1 n       0.00000000000000      0.00000000000000      0.00000000000000
+    2 o       0.00000602671394     -0.00001043857474      0.00000000000000
+    3 o       0.00000602671394      0.00001043857474      0.00000000000000
+    4 o      -0.00001205342787      0.00000000000000      0.00000000000000
+  *************************************************************************
+
+  norm of actual CARTESIAN gradient:  2.08771E-05
+  norm of actual INTERNAL  gradient:  2.08771E-05
+
+  ENERGY =    -280.0694049683 a.u.; # of cycle =    4
+
+  Approximate Hessian read from $hessapprox data section
+
+  Hessian updated according to BFGS formula
+  Number of zero Hessian eigenvalues:   0
+  FIRST criterion done:    556150425090670.                          1
+  Number of structures for GDIIS interpolation:    1
+  GDIIS step:     0.000028
+
+  Transforming internal coordinate displacements to Cartesian space
+      Iteration   1 residual norm     2.838018E-05
+      Iteration   2 residual norm     8.881784E-16
+      Transformation converged
+      Residual norm:    8.881784E-16 after    2 iterations
+
+      ****************************************************************** 
+                          CONVERGENCE INFORMATION
+
+                               Converged?     Value      Criterion
+             Energy change         yes      0.0000005   0.0000010
+             RMS of displacement   yes      0.0000284   0.0005000
+             RMS of gradient       yes      0.0000209   0.0005000
+             MAX displacement      yes      0.0000284   0.0010000
+             MAX gradient          yes      0.0000209   0.0010000
+      ****************************************************************** 
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.05 seconds
+         total wall-time :   0.41 seconds
+    ------------------------------------------------------------------------
+
+   ****  statpt : all done  ****
+
+
+    2023-01-25 00:19:38.390 
+
+fine, there is no data group "$actual step"
+next step = ridft
+
+ WARNING : length of argument string 
+/projects/matgenix/COMMON/software/TURBOMOLE/evaluation_license/TURBOMOLE_76/bin/em64t-unknown-linux-gnu
+ exceeds   80 characters 
+ argument will be ignored!
+
+
+ ridft (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:19:38.573 
+
+
+
+                                  r i d f t
+
+                        DFT program with RI approximation 
+                                for coulomb part 
+
+
+
+
+                                                 
+                                 References:     
+                                                 
+          TURBOMOLE:                             
+              R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and
+              C. Koelmel
+              Electronic structure calculations on workstation
+              computers: the program system TURBOMOLE
+              Chem. Phys. Lett. 162: 165 (1989)
+          Density Functional:                              
+              O. Treutler and R. Ahlrichs                      
+              Efficient Molecular Numerical Integration Schemes
+              J. Chem. Phys. 102: 346 (1995)                   
+          Parallel Version:                                
+              Performance of parallel TURBOMOLE for Density    
+              Functional Calculations                          
+              M. v. Arnim and R. Ahlrichs                      
+              J. Comp. Chem. 19: 1746 (1998)                   
+          RI-J Method:                                     
+              Auxiliary Basis Sets to approximate Coulomb      
+              Potentials                                       
+              Chem. Phys. Lett. 240: 283 (1995)                
+              K. Eichkorn, O. Treutler, H. Oehm, M. Haeser     
+              and R. Ahlrichs                                  
+              Chem. Phys. Lett. 242: 652 (1995)                
+                                                           
+              Auxiliary Basis Sets for Main Row Atoms and their
+              Use to approximate Coulomb Potentials            
+              K. Eichkorn, F. Weigend, O. Treutler and         
+              R. Ahlrichs                                      
+              Theo. Chem. Acc. 97: 119 (1997)                   
+                                                           
+              Accurate Coulomb-fitting basis sets for H to Rn 
+              F. Weigend                                        
+              Phys. Chem. Chem. Phys. 8: 1057 (2006)            
+                                                           
+          Multipole accelerated RI-J (MARI-J):             
+              Fast evaluation of the Coulomb potential for     
+              electron densities using multipole accelerated   
+              resolution of identity approximation             
+              M. Sierka, A. Hogekamp and R. Ahlrichs           
+              J. Chem. Phys. 118: 9136 (2003)                  
+          RI-JK Method:                                     
+              A fully direct RI-HF algorithm: Implementation,
+              optimised auxiliary basis sets, demonstration of
+              accuracy and efficiency                         
+              F. Weigend                                      
+              Phys. Chem. Chem. Phys. 4: 4285 (2002)           
+          Two-component HF and DFT with spin-orbit coupling:  
+              Self-consistent treatment of spin-orbit         
+              interactions with efficient Hartree-Fock and    
+              density functional methods                      
+              M. K. Armbruster, F. Weigend, C. van Wüllen and 
+              W. Klopper                                      
+              Phys. Chem. Chem. Phys. 10: 1748 (2008)         
+          Two-component difference density and DIIS algorithm 
+              Efficient two-component self-consistent field   
+              procedures and gradients: implementation in     
+              TURBOMOLE and application to Au20-              
+              A. Baldes, F. Weigend                           
+              Mol. Phys. 111: 2617 (2013)                     
+          Relativistic all-electron 2c calculations           
+              An efficient implementation of two-component    
+              relativistic exact-decoupling methods for large 
+              molecules                                       
+              D. Peng, N. Middendorf, F. Weigend, M. Reiher   
+              J. Chem. Phys. 138: 184105 (2013)               
+          Finite nucleus model and SNSO approximation         
+              Efficient implementation of one- and two-       
+              component analytical energy gradients in exact  
+              two-component theory                            
+              Y. J. Franzke, N. Middendorf, F. Weigend        
+              J. Chem. Phys. 148: 104110 (2018)               
+          Grids for all-electron relativistic methods         
+              Error-consistent segmented contracted all-      
+              electron relativistic basis sets of double-     
+              and triple-zeta quality for NMR shielding       
+              constants                                       
+              Y. J. Franzke, R. Tress, T. M. Pazdera,         
+              F. Weigend                                      
+              Phys. Chem. Chem. Phys. 21: 166658 (2019)       
+          Seminumerical exchange algorithms                   
+              Seminumerical calculation of the Hartree-Fock   
+              exchange matirx: Application to two-component   
+              procedures and efficient evaluation of local    
+              hybrid functionsl                               
+               P. Plessow, F. Weigend,                        
+              J. Comput. Chem. 33: 810 (2012)                 
+          Improved seminumerical algorithms                   
+              C. Holzer,                                      
+              J. Chem. Phys. 153 (2020), 184115               
+                                         
+
+
+
+
+              +--------------------------------------------------+
+              |      general information about current run       |
+              +--------------------------------------------------+
+
+ 
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+ A DFT calculation using the RI-J approximation will be carried out.
+ Allocatable memory for RI due to $ricore (MB):                   500
+
+   *************************************************************************
+   ridft                                                                    
+   *************************************************************************
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000    0.00000000    n      7.000     0
+         -1.17614024    2.03713465    0.00000000    o      8.000     0
+         -1.17614024   -2.03713465    0.00000000    o      8.000     0
+          2.35228047    0.00000000    0.00000000    o      8.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000    0.00000000
+       center of nuclear charge:    0.00000000    0.00000000    0.00000000
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    n        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    o        3     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+   ---------------------------------------------------------------------------
+   total:    4     96     56
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   24
+   total number of contracted shells         :   24
+   total number of cartesian basis functions :   60
+   total number of SCF-basis functions       :   56
+
+
+ integral neglect threshold       :  0.56E-10
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+ RI-J AUXILIARY BASIS SET information:
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    n        1     39     37   def-SV(P)   [6s3p3d1f|8s3p3d1f]
+    o        3     39     37   def-SV(P)   [6s3p3d1f|8s3p3d1f]
+   ---------------------------------------------------------------------------
+   total:    4    156    148
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   30
+   total number of contracted shells         :   52
+   total number of cartesian basis functions :  172
+   total number of SCF-basis functions       :  148
+
+
+ symmetry group of the molecule :   d3h
+
+ the group has the following generators :
+   c3(z)
+   c2(x)
+   mirror plane sigma(xy)
+
+   12 symmetry operations found
+
+ there are 6 real representations :   a1'  a2'  e'   a1"  a2"  e"  
+
+ maximum number of shells which are related by symmetry :  3
+
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     2
+ partition function    : becke
+ partition sharpness   :                     3
+  
+ grid rotated due to d3 symmetry
+
+ biggest AO integral is expected to be     4.776656448
+
+          ------------------------
+          nuclear repulsion energy  :   118.545069320    
+          ------------------------
+
+
+         -----------------
+         -S,T+V- integrals
+         -----------------
+
+ 1e-integrals will be neglected if expon. factor < 0.556994E-11
+ 
+   Difference densities algorithm switched on.
+   The maximal number of linear combinations of
+   difference densities is                    20 .
+
+ DIIS switched on: error vector is FDS-SDF
+ Max. Iterations for DIIS is     :   4
+ DIIS matrix (see manual) 
+    Scaling factor of diagonals  :  1.200
+    threshold for scaling factor :  0.000
+
+ scf convergence criterion : increment of total energy < .1000000D-06
+                  and increment of one-electron energy < .1000000D-03
+
+ MOs are in ASCII format !
+
+
+    mo occupation :
+   irrep   mo's   occupied
+    a1'     11        4
+    a2'      3        1
+    e'      13        4
+    a1"      1        0
+    a2"      5        1
+    e"       5        1
+ 
+ number of basis functions   :    56
+ number of occupied orbitals :    16
+ 
+
+ reading orbital data $uhfmo_alpha  from file alpha
+ orbital characterization : scfconv=7
+
+ reading orbital data $uhfmo_beta  from file beta
+ orbital characterization : scfconv=7
+ mo-orthogonalization by Cholesky decomposition
+ mo-orthogonalization by Cholesky decomposition
+
+ UHF mode switched on !
+
+ closed shell shift switched on 
+ all occupied orbitals are shifted by    0.05000
+
+  
+           ------------------------
+               RI-J - INFORMATION
+           ------------------------
+ Contributions to RI integral batches: 
+  neglected integral batches:                   202
+  direct contribution:                            0
+  memory contribution:                    98
+ Memory core needed for (P|Q) and Cholesky      1 MByte
+ Memory core minimum needed except of (P|Q)     1 MByte
+ Total minimum memory core needed (sum)         1 MByte
+  
+ ****************************************
+ Memory allocated for RI-J     1 MByte
+ ****************************************
+                                            
+
+ DSCF restart information will be dumped onto file alpha
+
+
+ Starting SCF iterations
+
+          Overall gridpoints after grid construction =          1250
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   1  -280.06984303996    -617.90824351     219.29333115    0.000D+00 0.556D-10
+                            Exc = -32.5131717373     Coul =  251.806502884    
+                         Ntotal = 31.000398797      Nspin = 1.0002688903    
+                             Na = 16.000333844         Nb = 15.000064953    
+                            current damping = 1.000
+ 
+          max. resid. norm for Fia-block=  5.672D-05 for orbital      2e'   alpha
+          max. resid. fock norm         =  1.930D-04 for orbital     12e'   beta 
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   2  -280.06984305840    -617.90787426     219.29296188    0.173D-03 0.352D-10
+                            Exc = -32.5131809306     Coul =  251.806142811    
+                         Ntotal = 31.000398812      Nspin = 1.0002688863    
+                             Na = 16.000333849         Nb = 15.000064963    
+                            current damping = 1.000
+ 
+          Norm of current diis error: 0.10833E-03
+          max. resid. norm for Fia-block=  3.826D-05 for orbital      4a1'  beta 
+          max. resid. fock norm         =  1.059D-04 for orbital     12e'   alpha
+
+ ENERGY CONVERGED !
+
+          Overall gridpoints after grid construction =          4268
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   3  -280.06940501689    -617.90795125     219.29347691    0.914D-04 0.289D-10
+                            Exc = -32.5127342046     Coul =  251.806211118    
+                         Ntotal = 31.000014648      Nspin = 1.0000041953    
+                             Na = 16.000009422         Nb = 15.000005227    
+                            current damping = 1.050
+ 
+          Norm of current diis error: 0.60264E-04
+          max. resid. norm for Fia-block=  1.586D-05 for orbital      4a1'  beta 
+          max. resid. fock norm         =  5.063D-05 for orbital     12e'   beta 
+
+ End of SCF iterations
+
+   convergence criteria satisfied after     3 iterations
+
+
+   *************************************************************************
+   ridft                                                                    
+   *************************************************************************
+
+
+                  ------------------------------------------ 
+                 |  total energy      =   -280.06940501689  |
+                  ------------------------------------------ 
+                 :  kinetic energy    =    278.36285048323  :
+                 :  potential energy  =   -558.43225550011  :
+                 :  virial theorem    =      1.99390667276  :
+                 :  wavefunction norm =      1.00000000000  :
+                  .......................................... 
+
+
+ orbitals $uhfmo_beta  will be written to file beta
+
+ orbitals $uhfmo_alpha  will be written to file alpha
+ 
+ alpha: 
+
+    irrep                  1a1'        2a1'        3a1'        4a1'        5a1' 
+ eigenvalues H        -18.89130   -14.32201    -1.23417    -0.60119     0.08581
+            eV        -514.0625   -389.7248    -33.5837    -16.3593      2.3351
+ occupation              1.0000      1.0000      1.0000      1.0000
+
+    irrep                  6a1'        7a1'        8a1'        9a1'       10a1' 
+ eigenvalues H          0.40775     0.79829     0.98694     2.16981     2.55739
+            eV          11.0957     21.7227     26.8562     59.0439     69.5906
+
+    irrep                  1a2'        2a2'        3a2' 
+ eigenvalues H         -0.30962     0.97911     2.45429
+            eV          -8.4252     26.6431     66.7852
+ occupation              1.0000
+
+    irrep                  1e'         2e'         3e'         4e'         5e'  
+ eigenvalues H        -18.89143    -1.02924    -0.53711    -0.37320     0.22702
+            eV        -514.0661    -28.0073    -14.6156    -10.1554      6.1776
+ occupation          2 * 1.0000  2 * 1.0000  2 * 1.0000  2 * 1.0000
+
+    irrep                  6e'         7e'         8e'         9e'        10e'  
+ eigenvalues H          0.64300     0.78616     0.90085     1.29850     2.13133
+            eV          17.4971     21.3926     24.5135     35.3344     57.9969
+
+    irrep                  1a1" 
+ eigenvalues H          2.43013
+            eV          66.1277
+
+    irrep                  1a2"        2a2"        3a2"        4a2"        5a2" 
+ eigenvalues H         -0.56763    -0.13285     0.59858     0.94053     2.70125
+            eV         -15.4462     -3.6151     16.2884     25.5933     73.5054
+ occupation              1.0000
+
+    irrep                  1e"         2e"         3e"         4e"         5e"  
+ eigenvalues H         -0.33985     0.84824     1.62543     2.42681     3.06258
+            eV          -9.2479     23.0818     44.2307     66.0373     83.3378
+ occupation          2 * 1.0000
+ 
+ beta:  
+
+    irrep                  1a1'        2a1'        3a1'        4a1'        5a1' 
+ eigenvalues H        -18.88259   -14.32291    -1.22640    -0.58767     0.09457
+            eV        -513.8255   -389.7494    -33.3722    -15.9914      2.5735
+ occupation              1.0000      1.0000      1.0000      1.0000
+
+    irrep                  6a1'        7a1'        8a1'        9a1'       10a1' 
+ eigenvalues H          0.40801     0.80470     0.99558     2.17004     2.58644
+            eV          11.1026     21.8972     27.0912     59.0502     70.3812
+
+    irrep                  1a2'        2a2'        3a2' 
+ eigenvalues H         -0.26308     1.00891     2.48198
+            eV          -7.1589     27.4540     67.5386
+
+    irrep                  1e'         2e'         3e'         4e'         5e'  
+ eigenvalues H        -18.88272    -1.01477    -0.52368    -0.33832     0.23627
+            eV        -513.8290    -27.6136    -14.2502     -9.2063      6.4293
+ occupation          2 * 1.0000  2 * 1.0000  2 * 1.0000  2 * 1.0000
+
+    irrep                  6e'         7e'         8e'         9e'        10e'  
+ eigenvalues H          0.65406     0.80067     0.91548     1.30887     2.14245
+            eV          17.7981     21.7876     24.9117     35.6164     58.2996
+
+    irrep                  1a1" 
+ eigenvalues H          2.45830
+            eV          66.8943
+
+    irrep                  1a2"        2a2"        3a2"        4a2"        5a2" 
+ eigenvalues H         -0.56596    -0.12800     0.59871     0.94489     2.70579
+            eV         -15.4006     -3.4832     16.2918     25.7120     73.6289
+ occupation              1.0000
+
+    irrep                  1e"         2e"         3e"         4e"         5e"  
+ eigenvalues H         -0.33056     0.85430     1.62532     2.45334     3.06627
+            eV          -8.9952     23.2468     44.2276     66.7593     83.4380
+ occupation          2 * 1.0000
+ 
+
+                                             _ _ _ 
+  IRREP     alpha occ.     beta occ.      tr(D*D-D)
+
+
+ a1'        4.00000000     4.00000000    -0.00006509
+
+
+ a2'        1.00000000     0.00000000    -0.25000000
+
+
+ e'         8.00000000     8.00000000    -0.00081290
+
+
+ a1"        0.00000000     0.00000000     0.00000000
+
+
+ a2"        1.00000000     1.00000000    -0.00010196
+
+
+ e"         2.00000000     2.00000000    -0.00001458
+
+   -------------------------------------------------
+
+   sum     16.00000000    15.00000000    -0.25099452
+
+      0.75198905
+
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc           elec       ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+          31.000000     -31.000000       0.000000
+ a-b                                     1.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x       0.000000      -0.000000      -0.000000
+   y       0.000000      -0.000000      -0.000000
+   z       0.000000       0.000000       0.000000
+ 
+   | dipole moment | =     0.0000 a.u. =     0.0000 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx      66.398681     -82.994314     -16.595633
+  yy      66.398681     -82.994314     -16.595633
+  zz       0.000000     -14.606201     -14.606201
+  xy       0.000000       0.000000       0.000000
+  xz       0.000000       0.000000       0.000000
+  yz       0.000000       0.000000       0.000000
+ 
+     1/3  trace=     -15.932489
+     anisotropy=       1.989431
+ 
+ ==============================================================================
+ 
+HOMO-LUMO Separation
+ HOMO         :   -0.30961770 H =     -8.42513 eV
+ LUMO         :   -0.26308348 H =     -7.15887 eV
+ HOMO-LUMO gap:    0.04653421 H =     +1.26626 eV
+ 
+ ==============================================================================
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.16 seconds
+         total wall-time :   1.02 seconds
+    ------------------------------------------------------------------------
+
+   ****  ridft : all done  ****
+
+
+    2023-01-25 00:19:39.517 
+
+fine, there is no data group "$actual step"
+next step = rdgrad
+ energy change  : actual value =  -0.4721E-06 threshold =   0.1000E-05
+ geom. gradient : actual value =   0.2088E-04 threshold =   0.1000E-02
+
+CONVERGENCY CRITERIA FULFILLED IN CYCLE 4
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/jobex/no3_ridft/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/no3_ridft/ref_output.json
new file mode 100644
index 0000000..60de343
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/no3_ridft/ref_output.json
@@ -0,0 +1,432 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "JobexOutput",
+  "@version": "1.3.0",
+  "energy": {
+    "@module": "turbomoleio.output.files",
+    "@class": "ScfOutput",
+    "@version": "1.3.0",
+    "dft": {
+      "@module": "turbomoleio.output.data",
+      "@class": "DFTData",
+      "@version": "1.3.0",
+      "functional": {
+        "@module": "turbomoleio.output.data",
+        "@class": "FunctionalData",
+        "@version": "1.3.0",
+        "msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+        "name": "b-p",
+        "func_type": "GGA",
+        "xcfun": null
+      },
+      "ri": {
+        "@module": "turbomoleio.output.data",
+        "@class": "RiData",
+        "@version": "1.3.0",
+        "ricore": 500,
+        "marij": false,
+        "rij_memory": 1,
+        "rik": false
+      },
+      "spherical_gridsize": 3,
+      "gridpoints": 302,
+      "dispersion_correction": null
+    },
+    "scf": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfData",
+      "@version": "1.3.0",
+      "iterations": {
+        "@module": "turbomoleio.output.data",
+        "@class": "ScfIterationData",
+        "@version": "1.3.0",
+        "energies": [
+          -280.06984303996,
+          -280.0698430584,
+          -280.06940501689
+        ],
+        "first_index": 1,
+        "n_steps": 3,
+        "dampings": [
+          1.0,
+          1.0,
+          1.05
+        ],
+        "converged": true
+      },
+      "diis": true,
+      "diis_error_vect": "FDS-SDF",
+      "conv_tot_en": 1e-07,
+      "conv_one_e_en": 0.0001,
+      "virtual_orbital_shift_on": false,
+      "virtual_orbital_shift_limit": null,
+      "orbital_characterization": "scfconv=7",
+      "restart_file": "alpha",
+      "n_occupied_orbitals": 16
+    },
+    "energies": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfEnergiesData",
+      "@version": "1.3.0",
+      "total_energy": -280.06940501689,
+      "kinetic_energy": 278.36285048323,
+      "potential_energy": -558.43225550011,
+      "virial_theorem": 1.99390667276,
+      "wavefunction_norm": 1.0,
+      "coulomb_energy": null,
+      "xc_energy": null,
+      "ts_energy": null,
+      "free_energy": null,
+      "sigma0_energy": null
+    },
+    "electrostatic": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ElectrostaticMomentsData",
+      "@version": "1.3.0",
+      "charge": 0.0,
+      "unrestricted_electrons": 1.0,
+      "dipole_vector": [
+        -0.0,
+        -0.0,
+        0.0
+      ],
+      "dipole_norm": 0.0,
+      "quadrupole_tensor": [
+        [
+          -16.595633,
+          0.0,
+          0.0
+        ],
+        [
+          0.0,
+          -16.595633,
+          0.0
+        ],
+        [
+          0.0,
+          0.0,
+          -14.606201
+        ]
+      ],
+      "quadrupole_trace": -47.797467,
+      "quadrupole_anisotropy": 1.989431
+    },
+    "geometry": {
+      "@module": "turbomoleio.output.data",
+      "@class": "GeometryData",
+      "@version": "1.3.0",
+      "center_of_mass": [
+        0.0,
+        0.0,
+        0.0
+      ],
+      "center_of_charge": [
+        0.0,
+        0.0,
+        0.0
+      ],
+      "molecule": {
+        "@module": "pymatgen.core.structure",
+        "@class": "Molecule",
+        "charge": 0.0,
+        "spin_multiplicity": 2,
+        "sites": [
+          {
+            "name": "N",
+            "species": [
+              {
+                "element": "N",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              0.0,
+              0.0,
+              0.0
+            ],
+            "properties": {}
+          },
+          {
+            "name": "O",
+            "species": [
+              {
+                "element": "O",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              -0.622386611833985,
+              1.078005232320859,
+              0.0
+            ],
+            "properties": {}
+          },
+          {
+            "name": "O",
+            "species": [
+              {
+                "element": "O",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              -0.622386611833985,
+              -1.078005232320859,
+              0.0
+            ],
+            "properties": {}
+          },
+          {
+            "name": "O",
+            "species": [
+              {
+                "element": "O",
+                "occu": 1
+              }
+            ],
+            "xyz": [
+              1.244773218376198,
+              0.0,
+              0.0
+            ],
+            "properties": {}
+          }
+        ]
+      }
+    },
+    "basis": {
+      "@module": "turbomoleio.output.data",
+      "@class": "BasisData",
+      "@version": "1.3.0",
+      "basis_per_specie": {
+        "n": "def-SV(P)",
+        "o": "def-SV(P)"
+      },
+      "aux_basis_per_specie": {
+        "n": "def-SV(P)",
+        "o": "def-SV(P)"
+      },
+      "number_scf_basis_func": 56,
+      "number_scf_aux_basis_func": 148
+    },
+    "run": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RunData",
+      "@version": "1.3.0",
+      "host": "frontal3",
+      "start_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:19:38.573000"
+      },
+      "end_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:19:39.517000"
+      },
+      "cpu_time": 0.16,
+      "wall_time": 1.02
+    },
+    "tm": {
+      "@module": "turbomoleio.output.data",
+      "@class": "TurbomoleData",
+      "@version": "1.3.0",
+      "version": "7.6",
+      "build": null,
+      "executable": "ridft"
+    },
+    "cosmo": null,
+    "spin": {
+      "@module": "turbomoleio.output.data",
+      "@class": "SpinData",
+      "@version": "1.3.0",
+      "unrestricted": true,
+      "s2": {
+        "s2": 0.75198905
+      }
+    },
+    "integral": {
+      "@module": "turbomoleio.output.data",
+      "@class": "IntegralData",
+      "@version": "1.3.0",
+      "integral_neglect_threshold": 5.6e-11,
+      "thize": 1e-05,
+      "thime": 5
+    },
+    "smearing": null,
+    "symmetry": {
+      "@module": "turbomoleio.output.data",
+      "@class": "SymmetryData",
+      "@version": "1.3.0",
+      "symbol": "d3h",
+      "n_reps": 6,
+      "reps": [
+        "a1'",
+        "a2'",
+        "e'",
+        "a1\"",
+        "a2\"",
+        "e\""
+      ]
+    },
+    "periodicity": null
+  },
+  "gradient": {
+    "@module": "turbomoleio.output.files",
+    "@class": "GradOutput",
+    "@version": "1.3.0",
+    "gradients": [
+      [
+        0.0,
+        0.0,
+        0.0
+      ],
+      [
+        6.026714e-06,
+        -1.043857e-05,
+        0.0
+      ],
+      [
+        6.026714e-06,
+        1.043857e-05,
+        0.0
+      ],
+      [
+        -1.205343e-05,
+        0.0,
+        0.0
+      ]
+    ],
+    "dielectric": [
+      [
+        -4.3e-05,
+        0.0,
+        0.0
+      ],
+      [
+        0.0,
+        -4.3e-05,
+        0.0
+      ],
+      [
+        0.0,
+        0.0,
+        0.0
+      ]
+    ],
+    "run": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RunData",
+      "@version": "1.3.0",
+      "host": "frontal3",
+      "start_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:19:37.564000"
+      },
+      "end_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:19:37.838000"
+      },
+      "cpu_time": 0.11,
+      "wall_time": 0.33
+    },
+    "tm": {
+      "@module": "turbomoleio.output.data",
+      "@class": "TurbomoleData",
+      "@version": "1.3.0",
+      "version": "7.6",
+      "build": null,
+      "executable": "rdgrad"
+    },
+    "memory": 1
+  },
+  "relax": {
+    "@module": "turbomoleio.output.files",
+    "@class": "StatptOutput",
+    "@version": "1.3.0",
+    "info": {
+      "@module": "turbomoleio.output.data",
+      "@class": "StatptData",
+      "@version": "1.3.0",
+      "max_trust_radius": 0.3,
+      "min_trust_radius": 0.001,
+      "init_trust_radius": 0.15,
+      "min_grad_norm_for_gdiis": 0.01,
+      "prev_steps_for_gdiis": 5,
+      "hessian_update_method": "BFGS",
+      "thr_energy_change": 1e-06,
+      "thr_max_displ": 0.001,
+      "thr_max_grad": 0.001,
+      "thr_rms_displ": 0.0005,
+      "thr_rms_grad": 0.0005,
+      "use_defaults": true,
+      "final_step_radius": null
+    },
+    "gradients": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RelaxGradientsData",
+      "@version": "1.3.0",
+      "norm_cartesian": 2.08771e-05,
+      "norm_internal": 2.08771e-05,
+      "max_internal": null
+    },
+    "convergence": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RelaxConvergenceData",
+      "@version": "1.3.0",
+      "energy_change": {
+        "value": 5e-07,
+        "thr": 1e-06,
+        "conv": true
+      },
+      "rms_displ": {
+        "value": 2.84e-05,
+        "thr": 0.0005,
+        "conv": true
+      },
+      "max_displ": {
+        "value": 2.84e-05,
+        "thr": 0.001,
+        "conv": true
+      },
+      "rms_grad": {
+        "value": 2.09e-05,
+        "thr": 0.0005,
+        "conv": true
+      },
+      "max_grad": {
+        "value": 2.09e-05,
+        "thr": 0.001,
+        "conv": true
+      }
+    },
+    "run": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RunData",
+      "@version": "1.3.0",
+      "host": "frontal3",
+      "start_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:19:38.051000"
+      },
+      "end_time": {
+        "@module": "datetime",
+        "@class": "datetime",
+        "string": "2023-01-25 00:19:38.390000"
+      },
+      "cpu_time": 0.05,
+      "wall_time": 0.41
+    },
+    "tm": {
+      "@module": "turbomoleio.output.data",
+      "@class": "TurbomoleData",
+      "@version": "1.3.0",
+      "version": "7.6",
+      "build": null,
+      "executable": "statpt"
+    }
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/jobex/no3_ridft/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/no3_ridft/ref_parser.json
new file mode 100644
index 0000000..d551537
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/jobex/no3_ridft/ref_parser.json
@@ -0,0 +1,296 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "rdgrad",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:19:37.564000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      0.0,
+      0.0,
+      0.0
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      0.0
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.0,
+        0.0,
+        0.0
+      ],
+      [
+        -1.17613204,
+        2.03712046,
+        0.0
+      ],
+      [
+        -1.17613204,
+        -2.03712046,
+        0.0
+      ],
+      [
+        2.35226409,
+        0.0,
+        0.0
+      ]
+    ],
+    "species": [
+      "n",
+      "o",
+      "o",
+      "o"
+    ],
+    "charges": [
+      7.0,
+      8.0,
+      8.0,
+      8.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": {
+    "basis_per_specie": {
+      "n": "def-SV(P)",
+      "o": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {
+      "n": "def-SV(P)",
+      "o": "def-SV(P)"
+    },
+    "number_scf_basis_func": 56,
+    "number_scf_aux_basis_func": 148
+  },
+  "symmetry": {
+    "symbol": "d3h",
+    "n_reps": 6,
+    "reps": [
+      "a1'",
+      "a2'",
+      "e'",
+      "a1\"",
+      "a2\"",
+      "e\""
+    ]
+  },
+  "cosmo_header": null,
+  "density_functional_data": {
+    "functional_msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+    "functional_name": "b-p",
+    "functional_type": "GGA",
+    "xcfun": null,
+    "spherical_gridsize": 3,
+    "gridpoints": 302
+  },
+  "rij_info": {
+    "marij": false,
+    "rij_memory": 1,
+    "rik": false,
+    "ricore": 500
+  },
+  "dftd": null,
+  "pre_scf_run": {
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": false,
+    "virtual_orbital_shift_limit": null,
+    "orbital_characterization": "scfconv=7",
+    "restart_file": "alpha",
+    "n_occupied_orbitals": 16
+  },
+  "scf_iterations": {
+    "energies": [
+      -280.06984303996,
+      -280.0698430584,
+      -280.06940501689
+    ],
+    "first_index": 1,
+    "n_steps": 3,
+    "dampings": [
+      1.0,
+      1.0,
+      1.05
+    ],
+    "converged": true
+  },
+  "scf_energies": {
+    "total_energy": -280.06940501689,
+    "kinetic_energy": 278.36285048323,
+    "potential_energy": -558.43225550011,
+    "virial_theorem": 1.99390667276,
+    "wavefunction_norm": 1.0
+  },
+  "cosmo_results": null,
+  "electrostatic_moments": {
+    "unrestricted_electrons": 1.0,
+    "charge": 0.0,
+    "dipole": {
+      "norm": 0.0,
+      "moment": [
+        -0.0,
+        -0.0,
+        0.0
+      ]
+    },
+    "quadrupole": {
+      "trace": -47.797467,
+      "anisotropy": 1.989431,
+      "moment": [
+        [
+          -16.595633,
+          0.0,
+          0.0
+        ],
+        [
+          0.0,
+          -16.595633,
+          0.0
+        ],
+        [
+          0.0,
+          0.0,
+          -14.606201
+        ]
+      ]
+    }
+  },
+  "timings": {
+    "cpu_time": 0.11,
+    "wall_time": 0.33,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:19:37.838000"
+    }
+  },
+  "s2": {
+    "s2": 0.75198905
+  },
+  "is_uhf": true,
+  "fermi": null,
+  "integral": {
+    "integral_neglect_threshold": 5.6e-11,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": 1,
+  "gradient": {
+    "gradients": [
+      [
+        0.0,
+        0.0,
+        0.0
+      ],
+      [
+        6.026714e-06,
+        -1.043857e-05,
+        0.0
+      ],
+      [
+        6.026714e-06,
+        1.043857e-05,
+        0.0
+      ],
+      [
+        -1.205343e-05,
+        0.0,
+        0.0
+      ]
+    ],
+    "dielectric": [
+      [
+        -4.3e-05,
+        0.0,
+        0.0
+      ],
+      [
+        0.0,
+        -4.3e-05,
+        0.0
+      ],
+      [
+        0.0,
+        0.0,
+        0.0
+      ]
+    ]
+  },
+  "egrad_excited_state": null,
+  "statpt_info": {
+    "max_trust_radius": 0.3,
+    "min_trust_radius": 0.001,
+    "init_trust_radius": 0.15,
+    "min_grad_norm_for_gdiis": 0.01,
+    "prev_steps_for_gdiis": 5,
+    "hessian_update_method": "BFGS",
+    "thr_energy_change": 1e-06,
+    "thr_max_displ": 0.001,
+    "thr_max_grad": 0.001,
+    "thr_rms_displ": 0.0005,
+    "thr_rms_grad": 0.0005,
+    "use_defaults": true,
+    "final_step_radius": null
+  },
+  "relax_info": null,
+  "relax_gradient_values": {
+    "norm_cartesian": 2.08771e-05,
+    "norm_internal": 2.08771e-05,
+    "max_internal": null
+  },
+  "relax_conv_info": {
+    "energy_change": {
+      "value": 5e-07,
+      "thr": 1e-06,
+      "conv": true
+    },
+    "rms_displ": {
+      "value": 2.84e-05,
+      "thr": 0.0005,
+      "conv": true
+    },
+    "rms_grad": {
+      "value": 2.09e-05,
+      "thr": 0.0005,
+      "conv": true
+    },
+    "max_displ": {
+      "value": 2.84e-05,
+      "thr": 0.001,
+      "conv": true
+    },
+    "max_grad": {
+      "value": 2.09e-05,
+      "thr": 0.001,
+      "conv": true
+    }
+  },
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/mpgrad/h2o_std_mp2/mpgrad.log b/turbomoleio/testfiles/outputs/TM_v7.6/mpgrad/h2o_std_mp2/mpgrad.log
new file mode 100644
index 0000000..388bfae
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/mpgrad/h2o_std_mp2/mpgrad.log
@@ -0,0 +1,190 @@
+
+ mpgrad (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:21:37.810 
+
+
+
+                             m p g r a d - program
+
+                  F.Haase & R.Ahlrichs (JCompChem 14(1993)907)
+               restructured and UMP2 added: M.Kollwitz (1995/6)
+                     parallel version: G.Corongiu (1997) 
+            symmetry: M.Haeser,J.Almloef,M.Feyereisen (TCA 79(1991)115)
+     energy: R.Ahlrichs,M.Baer,M.Haeser,H.Horn,C.Koelmel (CPL 162(1989)165)
+
+                            quantum chemistry group
+                             university  karlsruhe
+                                   germany
+
+
+  you specified                     11  scratch files in the control file
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.72557892    o      8.000     0
+          1.41713421    0.00000000    0.36278946    h      1.000     0
+         -1.41713421    0.00000000    0.36278946    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000   -0.60378908
+       center of nuclear charge:    0.00000000    0.00000000   -0.50790525
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+ MAXIMUM CORE MEMORY WHICH CAN BE ALLOCATED DYNAMICALLY =  500 Mbytes
+              ( or   65536000 double words )
+
+
+ symmetry group of the molecule :   c1 
+
+ the group has the following generators :
+   c1(z)
+
+    1 symmetry operations found
+
+ there are 1 real representations :   a   
+
+ maximum number of shells which are related by symmetry :  1
+
+
+ determining totally symmetric integral contributions 
+    - equivalent to irreducible tensor elements - 
+ which can be formed within each quadruple of representations :
+
+             representation quadruple      contributions
+
+   1   1       a     a     a     a               1
+
+
+ total number of totally symmetric contributions    :       1
+ total number of non-equal integral types           :       1
+ total number of non-zero  integral types           :       1
+ t.number of mat.elements of symmetrizing projectors:       1
+ total number of back-transformation matrix elements:       1
+
+    mo occupation :
+   irrep   mo's   occupied
+    a       18        5
+ 
+ number of basis functions   :    18
+ number of occupied orbitals :     5
+ 
+  MOs are in ASCII format !
+
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+ time elapsed for calculating density matrices :   0.000 sec
+ 
+
+ freezing orbitals : 
+ frozen occupied orbitals:
+     1 a     -20.540108 H
+
+ number of non-frozen orbitals          :    17
+ number of non-frozen occupied orbitals :     4
+
+ biggest AO integral is expected to be     4.776656448
+ sqrt of biggest ao-integral is expected to be      2.1855563    
+
+ number of basis function pairs which contribute 
+ to half-transformed integrals is expected to be :       189
+  iloop=                     1
+ 
+            MULTIPLE PASS Statistics 
+ ----------------------------------------------------
+  pass       irrep     lambda      batch : MO  to  MO
+ ----------------------------------------------------
+   1       1  ->  1    1  ->  4             1  ->   4
+
+
+ **************************************************************
+ RESULTING NUMBER OF INTEGRAL AND DERIVATIVE EVALUATIONS   1
+ **************************************************************
+ 
+ 
+ -----------------------------------------------
+            PASS :   1
+ -----------------------------------------------
+
+ record length scale factor =        8
+
+
+ actual number of basis function pairs which contr. 
+ to half-transformed integrals is                :       189
+
+ cpu for first half-transformation                          0.05 s
+
+ cpu for second half-transformation                         0.00 s
+
+ cpu for calculation of T2-amplitudes                       0.00 s
+
+            Largest euclidian normes of T2 (for fixed ij)
+            ---------------------------------------------
+                [ i   j ]      norm[ T2(ij) ]
+            ---------------------------------------------
+                  3   2       0.09012660497532
+                  4   3       0.08813098175526
+                  4   2       0.08729150163713
+                  2   2       0.07119945957103
+                  3   3       0.06548673106349
+ 
+
+            Largest T2 amplitudes 
+            ---------------------------------------------
+                [ i   j   a   b ]          T2(ij,ab)
+            ---------------------------------------------
+                  4   3  10   9       0.06127357411345
+                  4   2  11   9       0.04899917953767
+                  4   4   9   9       0.04716366216689
+                  4   2   6   9       0.04302003570567
+                  3   2  11  10       0.04300241961681
+ 
+
+             *****************************************************
+             *                                                   *
+             *      SCF-energy   :     -75.93831931312000        *
+             *      MP2-energy   :      -0.18709123810377        *
+             *      total        :     -76.12541055122378        *
+             *                                                   *
+             *     (MP2-energy evaluated from T2 amplitudes)     *
+             *                                                   *
+             *****************************************************
+
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.05 seconds
+         total wall-time :   0.48 seconds
+    ------------------------------------------------------------------------
+
+   ****  mpgrad : all done  ****
+
+
+    2023-01-25 00:21:38.216 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/mpgrad/h2o_std_mp2/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/mpgrad/h2o_std_mp2/ref_output.json
new file mode 100644
index 0000000..78ce612
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/mpgrad/h2o_std_mp2/ref_output.json
@@ -0,0 +1,129 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "MP2Output",
+  "@version": "1.3.0",
+  "info": null,
+  "results": {
+    "@module": "turbomoleio.output.data",
+    "@class": "MP2Results",
+    "@version": "1.3.0",
+    "energy": -76.12541055122378
+  },
+  "geometry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "GeometryData",
+    "@version": "1.3.0",
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.60378908
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.50790525
+    ],
+    "molecule": {
+      "@module": "pymatgen.core.structure",
+      "@class": "Molecule",
+      "charge": 0.0,
+      "spin_multiplicity": 1,
+      "sites": [
+        {
+          "name": "O",
+          "species": [
+            {
+              "element": "O",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.0,
+            0.0,
+            -0.38395982917561094
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.7499151287230262,
+            0.0,
+            0.19197991458780547
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -0.7499151287230262,
+            0.0,
+            0.19197991458780547
+          ],
+          "properties": {}
+        }
+      ]
+    }
+  },
+  "basis": {
+    "@module": "turbomoleio.output.data",
+    "@class": "BasisData",
+    "@version": "1.3.0",
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": null
+  },
+  "symmetry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SymmetryData",
+    "@version": "1.3.0",
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "cosmo": null,
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:37.810000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:38.216000"
+    },
+    "cpu_time": 0.05,
+    "wall_time": 0.48
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "mpgrad"
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/mpgrad/h2o_std_mp2/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/mpgrad/h2o_std_mp2/ref_parser.json
new file mode 100644
index 0000000..058dce5
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/mpgrad/h2o_std_mp2/ref_parser.json
@@ -0,0 +1,116 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "mpgrad",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:37.810000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.60378908
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.50790525
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.0,
+        0.0,
+        -0.72557892
+      ],
+      [
+        1.41713421,
+        0.0,
+        0.36278946
+      ],
+      [
+        -1.41713421,
+        0.0,
+        0.36278946
+      ]
+    ],
+    "species": [
+      "o",
+      "h",
+      "h"
+    ],
+    "charges": [
+      8.0,
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": {
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": null
+  },
+  "symmetry": {
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "cosmo_header": null,
+  "density_functional_data": null,
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": null,
+  "scf_iterations": null,
+  "scf_energies": null,
+  "cosmo_results": null,
+  "electrostatic_moments": null,
+  "timings": {
+    "cpu_time": 0.05,
+    "wall_time": 0.48,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:38.216000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": null,
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": -76.12541055122378
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/mpgrad/h2o_std_mp2_gradient/mpgrad.log b/turbomoleio/testfiles/outputs/TM_v7.6/mpgrad/h2o_std_mp2_gradient/mpgrad.log
new file mode 100644
index 0000000..d8d2731
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/mpgrad/h2o_std_mp2_gradient/mpgrad.log
@@ -0,0 +1,319 @@
+
+ mpgrad (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:21:41.158 
+
+
+
+                             m p g r a d - program
+
+                  F.Haase & R.Ahlrichs (JCompChem 14(1993)907)
+               restructured and UMP2 added: M.Kollwitz (1995/6)
+                     parallel version: G.Corongiu (1997) 
+            symmetry: M.Haeser,J.Almloef,M.Feyereisen (TCA 79(1991)115)
+     energy: R.Ahlrichs,M.Baer,M.Haeser,H.Horn,C.Koelmel (CPL 162(1989)165)
+
+                            quantum chemistry group
+                             university  karlsruhe
+                                   germany
+
+
+  you specified                     11  scratch files in the control file
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.72557892    o      8.000     0
+          1.41713421    0.00000000    0.36278946    h      1.000     0
+         -1.41713421    0.00000000    0.36278946    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000   -0.60378908
+       center of nuclear charge:    0.00000000    0.00000000   -0.50790525
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+ MAXIMUM CORE MEMORY WHICH CAN BE ALLOCATED DYNAMICALLY =  500 Mbytes
+              ( or   65536000 double words )
+
+
+ symmetry group of the molecule :   c1 
+
+ the group has the following generators :
+   c1(z)
+
+    1 symmetry operations found
+
+ there are 1 real representations :   a   
+
+ maximum number of shells which are related by symmetry :  1
+
+
+ determining totally symmetric integral contributions 
+    - equivalent to irreducible tensor elements - 
+ which can be formed within each quadruple of representations :
+
+             representation quadruple      contributions
+
+   1   1       a     a     a     a               1
+
+
+ total number of totally symmetric contributions    :       1
+ total number of non-equal integral types           :       1
+ total number of non-zero  integral types           :       1
+ t.number of mat.elements of symmetrizing projectors:       1
+ total number of back-transformation matrix elements:       1
+
+    mo occupation :
+   irrep   mo's   occupied
+    a       18        5
+ 
+ number of basis functions   :    18
+ number of occupied orbitals :     5
+ 
+  MOs are in ASCII format !
+
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+ time elapsed for calculating density matrices :   0.001 sec
+ 
+
+ number of non-frozen orbitals          :    18
+ number of non-frozen occupied orbitals :     5
+
+ setting up bound for integral derivative estimation
+
+ increment for numerical differentiation : 0.00050000
+
+ biggest AO integral is expected to be     4.776656448
+ biggest cartesian 1st derivative AO integral is expected to be     8.648821438
+ sqrt of biggest ao-integral is expected to be      2.1855563    
+
+ number of basis function pairs which contribute 
+ to half-transformed integrals is expected to be :       190
+  iloop=                     1
+ 
+            MULTIPLE PASS Statistics 
+ ----------------------------------------------------
+  pass       irrep     lambda      batch : MO  to  MO
+ ----------------------------------------------------
+   1       1  ->  1    1  ->  5             1  ->   5
+
+
+ **************************************************************
+ RESULTING NUMBER OF INTEGRAL AND DERIVATIVE EVALUATIONS   1
+ **************************************************************
+
+ number of basis function pairs which contribute 
+ to 1st half-transformation of T2 amplitudes    :        211
+ to 2nd half-transformation of T2 amplitudes    :        139
+ 
+ 
+ -----------------------------------------------
+            PASS :   1
+ -----------------------------------------------
+
+ record length scale factor =        8
+
+
+ actual number of basis function pairs which contr. 
+ to half-transformed integrals is                :       190
+
+ cpu for first half-transformation                          0.05 s
+
+ cpu for second half-transformation                         0.00 s
+
+ cpu for calculation of T2-amplitudes                       0.00 s
+
+ cpu to increment the relaxed densities                     0.00 s
+
+ cpu to increment the L-Matrix (3-ext.)                     0.00 s
+
+ cpu to increment the L-Matrix (1-ext.)                     0.00 s
+
+ cpu for first T2 half transformation                       0.00 s
+
+ cpu to increment the 2e-gradient                           0.02 s
+
+            Largest euclidian normes of T2 (for fixed ij)
+            ---------------------------------------------
+                [ i   j ]      norm[ T2(ij) ]
+            ---------------------------------------------
+                  4   3       0.09012660497532
+                  5   4       0.08813098175526
+                  5   3       0.08729150163713
+                  3   3       0.07119945957103
+                  4   4       0.06548673106350
+ 
+
+            Largest T2 amplitudes 
+            ---------------------------------------------
+                [ i   j   a   b ]          T2(ij,ab)
+            ---------------------------------------------
+                  5   4  11  10       0.06127357411345
+                  5   3  12  10       0.04899917953767
+                  5   5  10  10       0.04716366216689
+                  5   3   7  10       0.04302003570567
+                  4   3  12  11       0.04300241961681
+ 
+
+             *****************************************************
+             *                                                   *
+             *      SCF-energy   :     -75.93831931312000        *
+             *      MP2-energy   :      -0.18921686470001        *
+             *      total        :     -76.12753617782002        *
+             *                                                   *
+             *     (MP2-energy evaluated from T2 amplitudes)     *
+             *                                                   *
+             *****************************************************
+
+ 
+---------------------------------------------------------------------------
+ trace of occupied-occupied block of relaxed density :   -0.093132639570569
+ trace of virtual-virtual   block of relaxed density :    0.093132639570569
+---------------------------------------------------------------------------
+
+------------------------------------------------------------
+ cpu needed for calculation of 2e-fock term     0.01 sec.
+------------------------------------------------------------
+
+          -------------------------------------------------
+          -CPHF- contribution to MP2-Gradient via Z-vector 
+          -------------------------------------------------
+
+   Requested convergence is     0.1000000000E-11  RMS 
+
+    iteration :   1    convergence :     0.3680251601E-03
+    iteration :   2    convergence :     0.5179268925E-04
+    iteration :   3    convergence :     0.4080742659E-06
+    iteration :   4    convergence :     0.8917117486E-08
+    iteration :   5    convergence :     0.4415621208E-09
+    iteration :   6    convergence :     0.2218718277E-11
+    iteration :   7    convergence :     0.1741531540E-13
+
+ *** the iterative expansion of z(ai) converged after   7 iterations ***
+----------------------------------------------------------------------
+ cpu needed for solving the linear equation for z-vector     0.02 sec.
+----------------------------------------------------------------------
+
+------------------------------------------------------------
+ cpu needed for calculation of 2e-fock term     0.00 sec.
+------------------------------------------------------------
+
+ 2e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-06
+ outer boundary for 2e-integral derivative neglection is 0.100000E-06
+
+
+ cpu to increment the 2e-gradient                           0.02 s
+
+ 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-10
+
+---------------------------------------------------------------------------
+ cpu needed for calculation of the 1-electron contributions    0.00 sec.
+---------------------------------------------------------------------------
+ 
+                  ------------------------------
+                   total gradient of MP2-energy
+                  ------------------------------
+
+          ------------------------------------------------
+           cartesian gradient of the energy (hartree/bohr)
+          ------------------------------------------------
+
+  ATOM      1 o           2 h           3 h 
+dE/dx  0.0000000D+00 -0.2101973D-01  0.2101973D-01
+dE/dy  0.2240877D-13 -0.1051689D-13 -0.1189188D-13
+dE/dz  0.2743353D-01 -0.1371676D-01 -0.1371676D-01
+ 
+ resulting FORCE  (fx,fy,fz) = (-.755D-14,0.300D-28,-.216D-09)
+ resulting MOMENT (mx,my,mz) = (0.244D-13,-.172D-13,0.195D-14)
+
+
+ exx =      -0.059576 eyy =       0.000000 ezz =      -0.029858
+ eyz =      -0.000000 exz =       0.000000 exy =       0.000000
+
+
+ **********************************************************************
+  |maximum component of gradient| : 0.27433528E-01  (atom  1 o )       
+   gradient norm                  : 0.44861519E-01
+ **********************************************************************
+
+  : data group $grad  is missing 
+
+   ***  cartesian gradients written onto   ***
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc          SCF,e       -> SCF,tot          MP2       ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+          10.000000     -10.000000      -0.000000       0.000000      -0.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x       0.000000       0.000000       0.000000      -0.000000      -0.000000
+   y       0.000000       0.000000       0.000000       0.000000       0.000000
+   z      -5.079052       5.967495       0.888442      -0.006784       0.881658
+ 
+   | dipole moment | =     0.8817 a.u. =     2.2410 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx       4.016539      -7.161994      -3.145455      -0.064496      -3.209951
+  yy       0.000000      -5.294693      -5.294693      -0.048481      -5.343175
+  zz       4.474951      -9.858334      -5.383383      -0.042951      -5.426335
+  xy       0.000000      -0.000000      -0.000000       0.000000      -0.000000
+  xz       0.000000      -0.000000      -0.000000      -0.000000      -0.000000
+  yz       0.000000      -0.000000      -0.000000      -0.000000      -0.000000
+ 
+     1/3  trace=      -4.659820
+     anisotropy=       2.175996
+ 
+ ==============================================================================
+ 
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.15 seconds
+         total wall-time :   1.43 seconds
+    ------------------------------------------------------------------------
+
+   ****  mpgrad : all done  ****
+
+
+    2023-01-25 00:21:42.534 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/mpgrad/h2o_std_mp2_gradient/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/mpgrad/h2o_std_mp2_gradient/ref_output.json
new file mode 100644
index 0000000..4b57712
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/mpgrad/h2o_std_mp2_gradient/ref_output.json
@@ -0,0 +1,129 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "MP2Output",
+  "@version": "1.3.0",
+  "info": null,
+  "results": {
+    "@module": "turbomoleio.output.data",
+    "@class": "MP2Results",
+    "@version": "1.3.0",
+    "energy": -76.12753617782002
+  },
+  "geometry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "GeometryData",
+    "@version": "1.3.0",
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.60378908
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.50790525
+    ],
+    "molecule": {
+      "@module": "pymatgen.core.structure",
+      "@class": "Molecule",
+      "charge": 0.0,
+      "spin_multiplicity": 1,
+      "sites": [
+        {
+          "name": "O",
+          "species": [
+            {
+              "element": "O",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.0,
+            0.0,
+            -0.38395982917561094
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.7499151287230262,
+            0.0,
+            0.19197991458780547
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -0.7499151287230262,
+            0.0,
+            0.19197991458780547
+          ],
+          "properties": {}
+        }
+      ]
+    }
+  },
+  "basis": {
+    "@module": "turbomoleio.output.data",
+    "@class": "BasisData",
+    "@version": "1.3.0",
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": null
+  },
+  "symmetry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SymmetryData",
+    "@version": "1.3.0",
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "cosmo": null,
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:41.158000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:42.534000"
+    },
+    "cpu_time": 0.15,
+    "wall_time": 1.43
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "mpgrad"
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/mpgrad/h2o_std_mp2_gradient/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/mpgrad/h2o_std_mp2_gradient/ref_parser.json
new file mode 100644
index 0000000..05a285b
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/mpgrad/h2o_std_mp2_gradient/ref_parser.json
@@ -0,0 +1,183 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "mpgrad",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:41.158000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.60378908
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.50790525
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.0,
+        0.0,
+        -0.72557892
+      ],
+      [
+        1.41713421,
+        0.0,
+        0.36278946
+      ],
+      [
+        -1.41713421,
+        0.0,
+        0.36278946
+      ]
+    ],
+    "species": [
+      "o",
+      "h",
+      "h"
+    ],
+    "charges": [
+      8.0,
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": {
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": null
+  },
+  "symmetry": {
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "cosmo_header": null,
+  "density_functional_data": null,
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": null,
+  "scf_iterations": null,
+  "scf_energies": null,
+  "cosmo_results": null,
+  "electrostatic_moments": {
+    "unrestricted_electrons": null,
+    "charge": -0.0,
+    "dipole": {
+      "norm": 0.8817,
+      "moment": [
+        -0.0,
+        0.0,
+        0.881658
+      ]
+    },
+    "quadrupole": {
+      "trace": -13.97946,
+      "anisotropy": 2.175996,
+      "moment": [
+        [
+          -3.209951,
+          -0.0,
+          -0.0
+        ],
+        [
+          -0.0,
+          -5.343175,
+          -0.0
+        ],
+        [
+          -0.0,
+          -0.0,
+          -5.426335
+        ]
+      ]
+    }
+  },
+  "timings": {
+    "cpu_time": 0.15,
+    "wall_time": 1.43,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:42.534000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": null,
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": {
+    "gradients": [
+      [
+        0.0,
+        2.240877e-14,
+        0.02743353
+      ],
+      [
+        -0.02101973,
+        -1.051689e-14,
+        -0.01371676
+      ],
+      [
+        0.02101973,
+        -1.189188e-14,
+        -0.01371676
+      ]
+    ],
+    "dielectric": [
+      [
+        -0.059576,
+        0.0,
+        0.0
+      ],
+      [
+        0.0,
+        0.0,
+        -0.0
+      ],
+      [
+        0.0,
+        -0.0,
+        -0.029858
+      ]
+    ]
+  },
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": -76.12753617782002
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/rdgrad/h2o_dftd3-bj/rdgrad.log b/turbomoleio/testfiles/outputs/TM_v7.6/rdgrad/h2o_dftd3-bj/rdgrad.log
new file mode 100644
index 0000000..08daaa9
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/rdgrad/h2o_dftd3-bj/rdgrad.log
@@ -0,0 +1,268 @@
+
+ rdgrad (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:21:45.188 
+
+
+
+                                 r d g r a d
+
+                          gradient for ridft program 
+
+                        by K.Eichkorn, O.Treutler, H.Oehm, 
+                             M.Haeser and R.Ahlrichs
+                  (Chemical Physics Letters 242 (1995) 652-660)
+                    parallel version: M.v.Arnim  &  R.Ahlrichs
+                            quantum chemistry group
+                             university  karlsruhe
+                                   germany
+
+
+
+
+                          References             
+                                                 
+          Density Functional:                              
+              O. Treutler and R. Ahlrichs                      
+              Efficient Molecular Numerical Integration Schemes
+              J. Chem. Phys. 102: 346 (1995)                   
+          Parallel Version:                                
+              Performance of parallel TURBOMOLE for Density    
+              Functional Calculations                          
+              M. v. Arnim and R. Ahlrichs                      
+              J. Comp. Chem. 19: 1746 (1998)                   
+          RI-J Method:                                     
+              Auxiliary Basis Sets to approximate Coulomb      
+              Potentials                                       
+              Chem. Phys. Lett. 240: 283 (1995)                
+              K. Eichkorn, O. Treutler, H. Oehm, M. Haeser     
+              and R. Ahlrichs                                  
+              Chem. Phys. Lett. 242: 652 (1995)                
+                                                           
+              Auxiliary Basis Sets for Main Row Atoms and their
+              Use to approximate Coulomb Potentials            
+              K. Eichkorn, F. Weigend, O. Treutler and         
+              R. Ahlrichs                                      
+              Theo. Chem. Acc. 97: 119 (1997)                  
+          Relativistic Two-component ECP formalism             
+              Efficient two-component self-consistent field    
+              procedures and gradients: implementation in      
+              TURBOMOLE and application to Au20-               
+              A. Baldes and F. Weigend                         
+              Mol. Phys. 111: 2617 (2013)                      
+          Relativistic all-electron 2c calculations (X2C, DLU) 
+              Efficient implementation of one- and two-component
+              analytical energy gradients in exact two-component
+              theory                                           
+              Y. J. Franzke, N. Middendorf and F. Weigend      
+              J. Chem. Phys. 148: 104110 (2018)                
+          Exploitation of symmetry in scalar X2C response      
+              NMR shielding tensors and chemical shifts in     
+              scalar-relativistic local exact two-component    
+              theory                                           
+              Y. J. Franzke and F. Weigend                     
+              J. Chem. Theory Comput. 15: 1028 (2019)          
+                                                              
+
+
+
+   *************************************************************************
+   ridft                                                                    
+   *************************************************************************
+
+
+
+ integral neglect threshold       :  0.18E-10
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+ A DFT gradient calculation using the RI-J approximation will be carried out.
+  
+  
+ AUXILIARY BASIS SET information:
+
+ symmetry group of the molecule :   c1 
+
+ the group has the following generators :
+   c1(z)
+
+    1 symmetry operations found
+
+ there are 1 real representations :   a   
+
+ maximum number of shells which are related by symmetry :  1
+
+
+    mo occupation :
+   irrep   mo's   occupied
+    a       18        5
+ 
+ number of basis functions   :    18
+ number of occupied orbitals :     5
+ 
+
+ number of off-diagonal lagrangians expected :  0
+
+ biggest AO integral is expected to be     4.776656448
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     3
+ partition function    : becke
+ partition sharpness   :                     3
+  
+  
+           ------------------------
+             RDGRAD - INFORMATION
+           ------------------------
+  
+ Threshold for integral neglect (rithr1): 1E-10
+ Threshold for integral neglect (rithr2): 1E-10
+ Contributions to RI integral batches: 
+  neglected integral batches:                     0
+  direct contribution:                           55
+     
+ ****************************************
+ Memory allocated for RDGRAD: 1 MiB
+ ****************************************
+                                            
+     
+
+ nuclear repulsion energy  :   9.30715477358    
+
+  MOs are in ASCII format !
+
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=8
+  Deviation of MOs from orthonormality   5.839773109528323E-014
+
+    ----------------------------------------
+     S+T+V CONTRIBUTIONS TO ENERGY GRADIENT 
+    ----------------------------------------
+
+ 1e-integral 1st. derivatives will be neglected if expon. factor < 0.352378E-13
+
+  _________________________________
+ |                                 |
+ |         DFTD3 V3.1 Rev 0        |
+ | S.Grimme, University Bonn       |
+ |            June  2014           |
+ |   see standalone version        |
+ |       dftd3 -h for options      |
+ |_________________________________|
+ 
+ Please cite DFT-D3 work done with this code as:
+ S. Grimme, J. Antony, S. Ehrlich and H. Krieg,
+ J. Chem. Phys, 132 (2010), 154104.
+ If used with BJ-damping cite also
+ S. Grimme, S. Ehrlich and L. Goerigk,
+ J. Comput. Chem. 32 (2011), 1456-1465
+ For DFT-D2 the reference is
+ S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799
+ 
+C6 coefficients used:
+                     2  C6 for element                      1
+Z=  1 CN= 0.912     C6(AA)=    3.03
+Z=  1 CN= 0.000     C6(AA)=    7.59
+                     3  C6 for element                      8
+Z=  8 CN= 0.000     C6(AA)=   15.51
+Z=  8 CN= 0.993     C6(AA)=   12.82
+Z=  8 CN= 1.989     C6(AA)=   10.37
+
+#           XYZ [au]              R0(AA) [Ang.]  CN          C6(AA)     C8(AA)   C10(AA) [au]
+  1   0.00000   0.00000  -0.72558   o   0.469  1.991        10.4       210.1      5194.4
+  2   1.41713   0.00000   0.36279   h   0.363  0.997         3.1        37.4       553.5
+  3  -1.41713   0.00000   0.36279   h   0.363  0.997         3.1        37.4       553.5
+
+molecular C6(AA) [au] =        44.52
+
+           DFT-D V3(BJ)
+ DF b-p                                               
+ parameters
+ s6       :    1.0000
+ s8       :    3.2822
+ a1       :    0.3946
+ a2       :    4.8516
+ k1-k3    :   16.0000    1.3333   -4.0000
+ 
+ Edisp /kcal,au:    -0.2880 -0.00045892
+
+ E6    /kcal :    -0.1313
+ E8    /kcal :    -0.1567
+ % E8        : 54.41
+ 
+ doing analytical gradient O(N^2) ...
+ 
+ |G|=  3.332908356730437E-006
+
+ setting up bound for integral derivative estimation
+
+ increment for numerical differentiation : 0.00050000
+
+ biggest AO integral is expected to be     4.776656448
+ biggest cartesian 1st derivative AO integral is expected to be     8.648821438
+          Overall gridpoints after grid construction =         13740
+
+ Integrated ground state density     :   9.999998376409366    
+
+
+          ------------------------------------------------
+           cartesian gradient of the energy (hartree/bohr)
+          ------------------------------------------------
+
+  ATOM      1 o           2 h           3 h 
+dE/dx  0.4687517D-13 -0.2702341D-01  0.2702341D-01
+dE/dy  0.1143160D-12 -0.4123491D-13 -0.3136620D-13
+dE/dz  0.4147683D-01 -0.2072180D-01 -0.2072180D-01
+ 
+ resulting FORCE  (fx,fy,fz) = (0.325D-13,0.417D-13,0.332D-04)
+ resulting MOMENT (mx,my,mz) = (0.109D-12,-.112D-12,-.140D-13)
+
+
+ exx =      -0.076592 eyy =       0.000000 ezz =      -0.045130
+ eyz =      -0.000000 exz =       0.000000 exy =      -0.000000
+
+
+ **********************************************************************
+  |maximum component of gradient| : 0.41476828E-01  (atom  1 o )       
+   gradient norm                  : 0.63558181E-01
+ **********************************************************************
+
+  : data group $grad  is missing 
+
+   ***  cartesian gradients written onto   ***
+
+
+     --- calculation of the energy gradient finished ---
+
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.09 seconds
+         total wall-time :   0.36 seconds
+    ------------------------------------------------------------------------
+
+   ****  rdgrad : all done  ****
+
+
+    2023-01-25 00:21:45.476 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/rdgrad/h2o_dftd3-bj/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/rdgrad/h2o_dftd3-bj/ref_output.json
new file mode 100644
index 0000000..3e0f37b
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/rdgrad/h2o_dftd3-bj/ref_output.json
@@ -0,0 +1,66 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "GradOutput",
+  "@version": "1.3.0",
+  "gradients": [
+    [
+      4.687517e-14,
+      1.14316e-13,
+      0.04147683
+    ],
+    [
+      -0.02702341,
+      -4.123491e-14,
+      -0.0207218
+    ],
+    [
+      0.02702341,
+      -3.13662e-14,
+      -0.0207218
+    ]
+  ],
+  "dielectric": [
+    [
+      -0.076592,
+      -0.0,
+      0.0
+    ],
+    [
+      -0.0,
+      0.0,
+      -0.0
+    ],
+    [
+      0.0,
+      -0.0,
+      -0.04513
+    ]
+  ],
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:45.188000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:45.476000"
+    },
+    "cpu_time": 0.09,
+    "wall_time": 0.36
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "rdgrad"
+  },
+  "memory": 1
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/rdgrad/h2o_dftd3-bj/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/rdgrad/h2o_dftd3-bj/ref_parser.json
new file mode 100644
index 0000000..2eb6696
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/rdgrad/h2o_dftd3-bj/ref_parser.json
@@ -0,0 +1,113 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "rdgrad",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:45.188000"
+    }
+  },
+  "centers": {
+    "center_of_mass": null,
+    "center_of_charge": null
+  },
+  "coordinates": null,
+  "basis": null,
+  "symmetry": {
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "cosmo_header": null,
+  "density_functional_data": {
+    "functional_msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+    "functional_name": "b-p",
+    "functional_type": "GGA",
+    "xcfun": null,
+    "spherical_gridsize": 3,
+    "gridpoints": 302
+  },
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": null,
+  "scf_iterations": null,
+  "scf_energies": null,
+  "cosmo_results": null,
+  "electrostatic_moments": null,
+  "timings": {
+    "cpu_time": 0.09,
+    "wall_time": 0.36,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:45.476000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": {
+    "integral_neglect_threshold": 1.8e-11,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": 1,
+  "gradient": {
+    "gradients": [
+      [
+        4.687517e-14,
+        1.14316e-13,
+        0.04147683
+      ],
+      [
+        -0.02702341,
+        -4.123491e-14,
+        -0.0207218
+      ],
+      [
+        0.02702341,
+        -3.13662e-14,
+        -0.0207218
+      ]
+    ],
+    "dielectric": [
+      [
+        -0.076592,
+        -0.0,
+        0.0
+      ],
+      [
+        -0.0,
+        0.0,
+        -0.0
+      ],
+      [
+        0.0,
+        -0.0,
+        -0.04513
+      ]
+    ]
+  },
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/relax/h2o_cartesian/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/relax/h2o_cartesian/ref_output.json
new file mode 100644
index 0000000..54e55e0
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/relax/h2o_cartesian/ref_output.json
@@ -0,0 +1,59 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "RelaxOutput",
+  "@version": "1.3.0",
+  "info": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RelaxData",
+    "@version": "1.3.0",
+    "optimizations": [
+      "CARTESIAN coordinates"
+    ],
+    "thr_int_coord": null
+  },
+  "gradients": null,
+  "convergence": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RelaxConvergenceData",
+    "@version": "1.3.0",
+    "energy_change": {
+      "value": 75.8805607,
+      "thr": 1e-06,
+      "conv": false
+    },
+    "rms_displ": null,
+    "max_displ": null,
+    "rms_grad": null,
+    "max_grad": {
+      "value": 0.0789413,
+      "thr": 0.001,
+      "conv": false
+    }
+  },
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:48.542000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:48.896000"
+    },
+    "cpu_time": 0.05,
+    "wall_time": 0.46
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "relax"
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/relax/h2o_cartesian/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/relax/h2o_cartesian/ref_parser.json
new file mode 100644
index 0000000..12113c6
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/relax/h2o_cartesian/ref_parser.json
@@ -0,0 +1,84 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "relax",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:48.542000"
+    }
+  },
+  "centers": {
+    "center_of_mass": null,
+    "center_of_charge": null
+  },
+  "coordinates": null,
+  "basis": null,
+  "symmetry": {
+    "symbol": "c1",
+    "n_reps": null,
+    "reps": null
+  },
+  "cosmo_header": null,
+  "density_functional_data": null,
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": null,
+  "scf_iterations": null,
+  "scf_energies": null,
+  "cosmo_results": null,
+  "electrostatic_moments": null,
+  "timings": {
+    "cpu_time": 0.05,
+    "wall_time": 0.46,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:48.896000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": null,
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": {
+    "optimizations": [
+      "CARTESIAN coordinates"
+    ],
+    "thr_int_coord": null
+  },
+  "relax_gradient_values": null,
+  "relax_conv_info": {
+    "energy_change": {
+      "value": 75.8805607,
+      "thr": 1e-06,
+      "conv": false
+    },
+    "rms_displ": null,
+    "rms_grad": null,
+    "max_displ": null,
+    "max_grad": {
+      "value": 0.0789413,
+      "thr": 0.001,
+      "conv": false
+    }
+  },
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/relax/h2o_cartesian/relax.log b/turbomoleio/testfiles/outputs/TM_v7.6/relax/h2o_cartesian/relax.log
new file mode 100644
index 0000000..b34b3f0
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/relax/h2o_cartesian/relax.log
@@ -0,0 +1,272 @@
+
+ relax (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:21:48.542 
+
+
+
+                           this is  R E L A X 
+
+
+             conversion cartesian <---> internal coordinates
+          coordinate and force constant update in optimizations
+
+           by heinz schiffer, hans horn, christoph koelmel,
+          marco haeser, michael ehrig, and reinhart ahlrichs
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                  germany
+
+
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+
+------------------------------------------------------------------------
+ $optimize
+
+ optimization will be performed with respect to
+ - CARTESIAN coordinates
+
+------------------------------------------------------------------------
+ $coordinateupdate
+
+ upper limit for coordinate changes =   0.3000    
+ interpolation/extrapolation has been enabled
+ display optimization statistics for the last   5 cycles
+
+ ------------------------------------------------------------------------------
+
+     relaxation of NUCLEAR COORDINATES in cartesian space
+
+ ------------------------------------------------------------------------------
+
+
+  number of optimization cycles                         :    1
+  coordinate update delimiter                           :  0.30000
+
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ NOTE that the hessian will NOT be updated since
+ - no update method has been specified
+ - #(available geoms) =   1 is smaller than mingeo =   3
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+
+  method for the update of the Hessian-matrix           :    0 (no update)
+
+  number of previous coordinate sets available          :    1
+    lower threshold for eigenvalues of the Hessian      :  0.00500
+    reset value                                         :  0.00500
+    upper threshold for eigenvalues of the Hessian      :    3.0000
+ 
+
+   ATOM               CARTESIAN COORDINATES
+    1 o       0.00000000000000      0.00000000000000     -0.72557892405437
+    2 h       1.41713420892173      0.00000000000000      0.36278946202719
+    3 h      -1.41713420892173      0.00000000000000      0.36278946202719
+
+    ---------------------------------------------------------------------
+
+    SYMMETRY HANDLING
+
+ symmetry group of the molecule :   c1 
+
+ the group has the following generators :
+   c1(z)
+
+    1 symmetry operations found
+
+    ---------------------------------------------------------------------
+
+    PROCESS AND ANALYZE INPUT INFORMATION ...
+
+
+ total number of atoms                :    3
+ number of SYMMETRY INDEPENDENT atoms :    3
+
+
+ NUMBER OF SYMMETRY RESTRICTED DEGREES OF FREEDOM :    9
+   CONSTITUTED BY    3  DEGREES OF TRANSLATIONAL MOTIONS
+                     3             ROTATIONAL
+                     3             INTERNAL
+
+
+    ---------------------------------------------------------------------
+
+   ATOM               CARTESIAN GRADIENTS
+    1 o       0.00000000000014      0.00000000000001      0.07894128956038
+    2 h      -0.06693004251482     -0.00000000000002     -0.03944674406769
+    3 h       0.06693004251498      0.00000000000001     -0.03944674406760
+
+  cartesian forces do not vanish : sum(F) =     0.00004780
+  x-component=  0.00000000 y-component=  0.00000000 z-component=  0.00004780
+
+        NUMBER OF SYMMETRY NON-REDUNDANT DEGREES OF FREEDOM
+        FOR OPTIMIZATION IN CARTESIAN SPACE :    9
+        ENERGY =     -75.8805606765 a.u.; # of cycle =    1
+
+   1.  (  1o  x )          0.00000000         0.00000000
+   2.  (  1o  y )          0.00000000         0.00000000
+   3.  (  1o  z )         -0.72557892         0.07894129
+   4.  (  2h  x )          1.41713421        -0.06693004
+   5.  (  2h  y )          0.00000000        -0.00000000
+   6.  (  2h  z )          0.36278946        -0.03944674
+   7.  (  3h  x )         -1.41713421         0.06693004
+   8.  (  3h  y )          0.00000000         0.00000000
+   9.  (  3h  z )          0.36278946        -0.03944674
+
+  norm of actual CARTESIAN gradient : .13529    
+
+
+ force constant matrix will be initialized using
+  default DIAGONAL elements
+
+
+ input hessian will NOT be updated !
+
+      COORDINATE TYPE                      FORCE CONSTANT
+  (this assignment may be invalid in the case of strong coupled coordinates!)
+
+   1.  (  1o  x )                               0.50000
+   2.  (  1o  y )                               0.50000
+   3.  (  1o  z )                               0.50000
+   4.  (  2h  x )                               0.50000
+   5.  (  2h  y )                               0.50000
+   6.  (  2h  z )                               0.50000
+   7.  (  3h  x )                               0.50000
+   8.  (  3h  y )                               0.50000
+   9.  (  3h  z )                               0.50000
+ 
+
+------------------------------------------------------------------------
+
+  PROVIDING UPDATED COORDINATES by QUASI-NEWTON STEP ... 
+
+------------------------------------------------------------------------
+length of quasi-newton displacement vector for atom     1 is limited to   0.10
+
+  predicted ENERGY CHANGE :  -16.01842 mHartree
+  (note that only an approximate hessian is used)
+
+  NORM OF COORDINATE CHANGE IS    0.24142
+
+
+    geometry change & new cartesians :
+   1.  (  1o  x )                          -0.0000000000   -0.0000000000
+   2.  (  1o  y )                          -0.0000000000   -0.0000000000
+   3.  (  1o  z )                          -0.1000000000   -0.8255789241
+   4.  (  2h  x )                           0.1338600850    1.5509942940
+   5.  (  2h  y )                           0.0000000000    0.0000000000
+   6.  (  2h  z )                           0.0788934881    0.4416829502
+   7.  (  3h  x )                          -0.1338600850   -1.5509942940
+   8.  (  3h  y )                          -0.0000000000   -0.0000000000
+   9.  (  3h  z )                           0.0788934881    0.4416829502
+      change and new values without conversion factor qout:
+             -0.0000000000   -0.0000000000
+             -0.0000000000   -0.0000000000
+             -0.1000000000   -0.8255789241
+              0.1338600850    1.5509942940
+              0.0000000000    0.0000000000
+              0.0788934881    0.4416829502
+             -0.1338600850   -1.5509942940
+             -0.0000000000   -0.0000000000
+              0.0788934881    0.4416829502
+
+  Updated coordinates will not be transformed into principal axis system
+
+            *******************************************
+   ATOM      NEW CARTESIAN COORDINATES
+
+    1 o      -0.00000000000017     -0.00000000000002     -0.82557892405437
+    2 h       1.55099429395137      0.00000000000004      0.44168295016256
+    3 h      -1.55099429395170     -0.00000000000002      0.44168295016240
+
+            cartesian coordinates written on $coord
+            *******************************************
+
+
+  ---------------------------------------------------------------------
+  dscf                                                                         
+  Optimization statistics for    1 cycles
+  ---------------------------------------------------------------------
+
+   cartesian coordinate no.   1.  (  1o  x )                               
+     cycle        coordinate         gradient
+         1           0.00000000        0.00000000
+         2          -0.00000000
+
+   cartesian coordinate no.   2.  (  1o  y )                               
+     cycle        coordinate         gradient
+         1           0.00000000        0.00000000
+         2          -0.00000000
+
+   cartesian coordinate no.   3.  (  1o  z )                               
+     cycle        coordinate         gradient
+         1          -0.72557892        0.07894129
+         2          -0.82557892
+
+   cartesian coordinate no.   4.  (  2h  x )                               
+     cycle        coordinate         gradient
+         1           1.41713421       -0.06693004
+         2           1.55099429
+
+   cartesian coordinate no.   5.  (  2h  y )                               
+     cycle        coordinate         gradient
+         1           0.00000000       -0.00000000
+         2           0.00000000
+
+   cartesian coordinate no.   6.  (  2h  z )                               
+     cycle        coordinate         gradient
+         1           0.36278946       -0.03944674
+         2           0.44168295
+
+   cartesian coordinate no.   7.  (  3h  x )                               
+     cycle        coordinate         gradient
+         1          -1.41713421        0.06693004
+         2          -1.55099429
+
+   cartesian coordinate no.   8.  (  3h  y )                               
+     cycle        coordinate         gradient
+         1           0.00000000        0.00000000
+         2          -0.00000000
+
+   cartesian coordinate no.   9.  (  3h  z )                               
+     cycle        coordinate         gradient
+         1           0.36278946       -0.03944674
+         2           0.44168295
+
+   Norm of cartesian gradient vectors :
+       cycle           norm
+         1            .13529    
+
+   Energy statistics (Hartree) :
+       1      -75.880560677
+
+ $forceinit flag ' on ' will be switched off !
+
+
+      ****************************************************************** 
+                          CONVERGENCE INFORMATION
+
+                               Converged?     Value      Criterion
+             Energy change         no      75.8805607   0.0000010
+             MAX geom. grad.       no       0.0789413   0.0010000
+      ****************************************************************** 
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.05 seconds
+         total wall-time :   0.46 seconds
+    ------------------------------------------------------------------------
+
+   ****  relax : all done  ****
+
+
+    2023-01-25 00:21:48.896 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/relax/h2o_internal/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/relax/h2o_internal/ref_output.json
new file mode 100644
index 0000000..921277e
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/relax/h2o_internal/ref_output.json
@@ -0,0 +1,66 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "RelaxOutput",
+  "@version": "1.3.0",
+  "info": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RelaxData",
+    "@version": "1.3.0",
+    "optimizations": [
+      "INTERNAL coordinates"
+    ],
+    "thr_int_coord": 1e-07
+  },
+  "gradients": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RelaxGradientsData",
+    "@version": "1.3.0",
+    "norm_cartesian": 0.063424,
+    "norm_internal": 0.048102,
+    "max_internal": 0.048102
+  },
+  "convergence": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RelaxConvergenceData",
+    "@version": "1.3.0",
+    "energy_change": {
+      "value": 76.3427622,
+      "thr": 1e-06,
+      "conv": false
+    },
+    "rms_displ": null,
+    "max_displ": null,
+    "rms_grad": null,
+    "max_grad": {
+      "value": 0.0481023,
+      "thr": 0.001,
+      "conv": false
+    }
+  },
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:51.210000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:51.541000"
+    },
+    "cpu_time": 0.04,
+    "wall_time": 0.4
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "relax"
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/relax/h2o_internal/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/relax/h2o_internal/ref_parser.json
new file mode 100644
index 0000000..2ecf895
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/relax/h2o_internal/ref_parser.json
@@ -0,0 +1,88 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "relax",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:51.210000"
+    }
+  },
+  "centers": {
+    "center_of_mass": null,
+    "center_of_charge": null
+  },
+  "coordinates": null,
+  "basis": null,
+  "symmetry": {
+    "symbol": "c2v",
+    "n_reps": null,
+    "reps": null
+  },
+  "cosmo_header": null,
+  "density_functional_data": null,
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": null,
+  "scf_iterations": null,
+  "scf_energies": null,
+  "cosmo_results": null,
+  "electrostatic_moments": null,
+  "timings": {
+    "cpu_time": 0.04,
+    "wall_time": 0.4,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:51.541000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": null,
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": {
+    "optimizations": [
+      "INTERNAL coordinates"
+    ],
+    "thr_int_coord": 1e-07
+  },
+  "relax_gradient_values": {
+    "norm_cartesian": 0.063424,
+    "norm_internal": 0.048102,
+    "max_internal": 0.048102
+  },
+  "relax_conv_info": {
+    "energy_change": {
+      "value": 76.3427622,
+      "thr": 1e-06,
+      "conv": false
+    },
+    "rms_displ": null,
+    "rms_grad": null,
+    "max_displ": null,
+    "max_grad": {
+      "value": 0.0481023,
+      "thr": 0.001,
+      "conv": false
+    }
+  },
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/relax/h2o_internal/relax.log b/turbomoleio/testfiles/outputs/TM_v7.6/relax/h2o_internal/relax.log
new file mode 100644
index 0000000..a1ac9c9
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/relax/h2o_internal/relax.log
@@ -0,0 +1,231 @@
+
+ relax (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:21:51.210 
+
+
+
+                           this is  R E L A X 
+
+
+             conversion cartesian <---> internal coordinates
+          coordinate and force constant update in optimizations
+
+           by heinz schiffer, hans horn, christoph koelmel,
+          marco haeser, michael ehrig, and reinhart ahlrichs
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                  germany
+
+
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+
+------------------------------------------------------------------------
+ $optimize
+
+ optimization will be performed with respect to
+ - INTERNAL coordinates
+
+------------------------------------------------------------------------
+ $coordinateupdate
+
+ upper limit for coordinate changes =   0.3000    
+ interpolation/extrapolation has been enabled
+ display optimization statistics for the last   5 cycles
+
+ ------------------------------------------------------------------------------
+
+     relaxation of NUCLEAR COORDINATES in delocalized coordinates
+
+ ------------------------------------------------------------------------------
+
+
+  max. nb. of iterations for internal --> cartesian  :   25
+  convergence criterion for internal coordinates     :  0.10E-06
+
+  number of optimization cycles                         :    1
+  coordinate update delimiter                           :  0.30000
+
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ NOTE that the hessian will NOT be updated since
+ - no update method has been specified
+ - #(available geoms) =   1 is smaller than mingeo =   3
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+
+  method for the update of the Hessian-matrix           :    0 (no update)
+
+  number of previous coordinate sets available          :    1
+    lower threshold for eigenvalues of the Hessian      :  0.00500
+    reset value                                         :  0.00500
+    upper threshold for eigenvalues of the Hessian      :    3.0000
+ 
+reading data block $redundant from file
+ NUMBER OF ATOMS:                     3
+ DEGREES OF FREEDOM:                     2
+ INTERNAL COORDINATES:                     2
+
+   ATOM               CARTESIAN COORDINATES
+    1 o       0.00000000000000      0.00000000000000     -0.72557892405437
+    2 h       1.41713420892173      0.00000000000000      0.36278946202719
+    3 h      -1.41713420892173      0.00000000000000      0.36278946202719
+
+    ---------------------------------------------------------------------
+
+    SYMMETRY HANDLING
+
+ symmetry group of the molecule :   c2v
+
+ the group has the following generators :
+   c2(z)
+   mirror plane sigma(xz)
+
+    4 symmetry operations found
+
+    ---------------------------------------------------------------------
+
+    PROCESS AND ANALYZE INPUT INFORMATION ...
+
+
+ total number of atoms                :    3
+ number of SYMMETRY INDEPENDENT atoms :    2
+
+
+ NUMBER OF SYMMETRY RESTRICTED DEGREES OF FREEDOM :    3
+   CONSTITUTED BY    1  DEGREES OF TRANSLATIONAL MOTIONS
+                     0             ROTATIONAL
+                     2             INTERNAL
+
+
+    ---------------------------------------------------------------------
+ reading data block $redundant from file 
+ rredun: nuclear degrees of freedom                     2
+ rredun: number of frozen coordinates                     0
+
+   ATOM               CARTESIAN GRADIENTS
+    1 o       0.00000000000000      0.00000000000000      0.04134788444235
+    2 h      -0.02701366789371      0.00000000000000     -0.02065736611096
+    3 h       0.02701366789371      0.00000000000000     -0.02065736611096
+
+  cartesian forces do not vanish : sum(F) =     0.00003315
+  x-component=  0.00000000 y-component=  0.00000000 z-component=  0.00003315
+     Optint: norm of internal gradient       0.04810247
+
+        DELOCALIZED INTERNAL COORDINATES and GRADIENTS :
+
+     (ENERGY is     -76.3427621525 a.u.; cycle index is   1)
+ (b) : internal coordinate value (normalized)
+ (b) : gradient with respect to normalized coordinate (a)
+
+                                             (a)          (b)
+delocalized internal coordinate            2.5269805  -0.04810235
+delocalized internal coordinate            1.8317405  -0.00011090
+
+  norm of actual CARTESIAN gradient : .63424E-01
+  norm of actual  INTERNAL gradient : .48102E-01
+
+  maximum norm of actual  INTERNAL gradient : .48102E-01
+
+
+ force constant matrix will be initialized using
+  default DIAGONAL elements
+
+
+ input hessian will NOT be updated !
+
+------------------------------------------------------------------------
+
+  PROVIDING UPDATED COORDINATES by QUASI-NEWTON STEP ... 
+
+------------------------------------------------------------------------
+
+  predicted ENERGY CHANGE :   -2.31387 mHartree
+  (note that only an approximate hessian is used)
+
+  NORM OF COORDINATE CHANGE IS    0.09621
+
+
+    geometry change & new internal coordinates :
+delocalized internal coordinate             0.0962046924    2.6231851474
+delocalized internal coordinate             0.0005545078    1.8322950296
+
+  **** convergence reached within     2 iterations ****
+
+  Updated coordinates will be transformed into principal axis system
+
+            *******************************************
+   ATOM      NEW CARTESIAN COORDINATES
+
+    1 o       0.00000000000000      0.00000000000000     -0.12638085585314
+    2 h       1.47139912236478      0.00000000000000      1.00301490378521
+    3 h      -1.47139912236478      0.00000000000000      1.00301490378521
+
+            cartesian coordinates written on $coord
+            *******************************************
+ rredun: nuclear degrees of freedom                     2
+ rredun: number of frozen coordinates                     0
+
+
+  ---------------------------------------------------------------------
+  dscf                                                                         
+  Optimization statistics for    1 cycles
+  ---------------------------------------------------------------------
+
+   delocalized internal coordinate no.      1
+
+    cycle       value              gradient
+                  (a)                (b)
+       1       2.52698045       -0.04810235
+       2       2.62318515
+
+   delocalized internal coordinate no.      2
+
+    cycle       value              gradient
+                  (a)                (b)
+       1       1.83174052       -0.00011090
+       2       1.83229503
+
+  NOTES :
+          (a) value of delocalized internal coordinate
+          (b) gradient with respect to delocalized coordinate (a)
+
+
+   Norm of cartesian and internal gradient vectors :
+       cycle        cartesian norm     internal norm     maximum norm (*)
+         1            .63424E-01        .48102E-01        .48102E-01
+
+ (*) maximum component of internal gradient
+
+   Energy statistics (Hartree) :
+       1      -76.342762153
+
+ $forceinit flag ' on ' will be switched off !
+
+
+      ****************************************************************** 
+                          CONVERGENCE INFORMATION
+
+                               Converged?     Value      Criterion
+             Energy change         no      76.3427622   0.0000010
+             MAX geom. grad.       no       0.0481023   0.0010000
+      ****************************************************************** 
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.04 seconds
+         total wall-time :   0.40 seconds
+    ------------------------------------------------------------------------
+
+   ****  relax : all done  ****
+
+
+    2023-01-25 00:21:51.541 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/ricc2/h2o_std_mp2/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/ricc2/h2o_std_mp2/ref_output.json
new file mode 100644
index 0000000..652efda
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/ricc2/h2o_std_mp2/ref_output.json
@@ -0,0 +1,37 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "Ricc2Output",
+  "@version": "1.3.0",
+  "mp2": {
+    "@module": "turbomoleio.output.data",
+    "@class": "MP2Results",
+    "@version": "1.3.0",
+    "energy": -76.1252418683
+  },
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:53.996000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:57.366000"
+    },
+    "cpu_time": 0.35,
+    "wall_time": 3.41
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "ricc2"
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/ricc2/h2o_std_mp2/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/ricc2/h2o_std_mp2/ref_parser.json
new file mode 100644
index 0000000..2053a39
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/ricc2/h2o_std_mp2/ref_parser.json
@@ -0,0 +1,155 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "ricc2",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:53.996000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.60378908
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.50790525
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.0,
+        0.0,
+        -0.72557892
+      ],
+      [
+        1.41713421,
+        0.0,
+        0.36278946
+      ],
+      [
+        -1.41713421,
+        0.0,
+        0.36278946
+      ]
+    ],
+    "species": [
+      "o",
+      "h",
+      "h"
+    ],
+    "charges": [
+      8.0,
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": {
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": null
+  },
+  "symmetry": {
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "cosmo_header": null,
+  "density_functional_data": null,
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": null,
+  "scf_iterations": null,
+  "scf_energies": null,
+  "cosmo_results": null,
+  "electrostatic_moments": null,
+  "timings": {
+    "cpu_time": 0.35,
+    "wall_time": 3.41,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:57.366000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": {
+    "integral_neglect_threshold": 1e-08,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": {
+    "gradients": [
+      [
+        0.0,
+        8.110119e-14,
+        0.02753525
+      ],
+      [
+        -0.02103091,
+        -3.793611e-14,
+        -0.01376763
+      ],
+      [
+        0.02103091,
+        -4.316508e-14,
+        -0.01376763
+      ]
+    ],
+    "dielectric": [
+      [
+        0.0,
+        0.0,
+        0.0
+      ],
+      [
+        0.0,
+        0.0,
+        0.0
+      ],
+      [
+        0.0,
+        0.0,
+        0.0
+      ]
+    ]
+  },
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": -76.1252418683
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/ricc2/h2o_std_mp2/ricc2.log b/turbomoleio/testfiles/outputs/TM_v7.6/ricc2/h2o_std_mp2/ricc2.log
new file mode 100644
index 0000000..a028f7e
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/ricc2/h2o_std_mp2/ricc2.log
@@ -0,0 +1,559 @@
+
+ ricc2 (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:21:53.996 
+
+
+
+                              R I C C 2 - PROGRAM
+
+                          the quantum chemistry groups
+                             at the universities in
+                               Karlsruhe & Bochum
+                                   Germany
+
+
+
+   *-----------------------------------------------------------------------*
+   |                     program will use  1 thread(s)                     |
+   *-----------------------------------------------------------------------*
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.72557892    o      8.000     0
+          1.41713421    0.00000000    0.36278946    h      1.000     0
+         -1.41713421    0.00000000    0.36278946    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000   -0.60378908
+       center of nuclear charge:    0.00000000    0.00000000   -0.50790525
+
+   *************************************************************************
+   ridft_rimp2                                                              
+   *************************************************************************
+
+
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+ symmetry group of the molecule :   c1 
+
+ the group has the following generators :
+   c1(z)
+
+    1 symmetry operations found
+
+ there are 1 real representations :   a   
+
+
+   =========================================================================
+
+
+     restricted closed shell calculation for the wavefunction models:
+               MP2        - Second Order Moeller Plesset PT
+
+
+     global parameters for ricc2 program:
+
+        hard restart (reuse of interm.) :  disabled
+        soft restart (reuse of vectors) :  disabled
+        threshold for vector function   :    0.100000E-05
+        convergence threshold energy    :    0.100000E-06
+        linear dependence threshold     :    0.100000E-13
+        global print level              :      1
+        maximum number of iterations    :   200
+        maximum number DIIS vectors     :    10
+        max. dim. of reduced space      :   100
+        core memory limit (MB)          :   500
+
+
+     this is a ground state geometry optimization run at the MP2 level
+
+     Scratch Directory : 
+
+
+   =========================================================================
+
+    der. integral neglect threshold  :  0.10E-07
+    integral neglect threshold       :  0.18E-09
+    integral storage threshold THIZE :  0.10E-04
+    integral storage threshold THIME :         5
+
+
+                  +---------------------------------------------+
+                  | RI-SCF/CPHF auxiliary basis set information |
+                  +---------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     97     77   def-SV(P)   [10s8p4d2f1g|14s10p6d2f1g]
+    h        2     20     18   def-SV(P)   [2s2p2d|4s2p2d]
+   ---------------------------------------------------------------------------
+   total:    3    137    113
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   41
+   total number of contracted shells         :   37
+   total number of cartesian basis functions :  133
+   total number of SCF-basis functions       :  113
+
+
+                  +------------------------------------------+
+                  |     Auxiliary basis set information      |
+                  +------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     72     48   def-SV(P)   [6s5p4d1f|8s6p5d3f]
+    h        2     23     14   def-SV(P)   [3s2p1d|4s3p2d]
+   ---------------------------------------------------------------------------
+   total:    3    118     76
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   31
+   total number of contracted shells         :   28
+   total number of cartesian basis functions :   85
+   total number of SCF-basis functions       :   76
+
+
+ maximum number of shells which are related by symmetry :  1
+
+
+ The symmetry information takes   1 MB
+
+*---------------------------------------------------------------------*
+|               simplified C1 algorithm will be applied               |
+*---------------------------------------------------------------------*
+  MOs are in ASCII format !
+
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+ time elapsed for calculating density matrices :   0.001 sec
+
+
+
+              +--------------------------------------------+
+              | list of orbitals that will be kept frozen: |
+              +--------------------------------------------+
+              |   irrep   index      energy     occ/vir    |
+              +--------------------------------------------+
+              |   a         1      -20.5401     occupied   |
+              +--------------------------------------------+
+
+
+
+   Molecular Orbital Statistic:
+   ============================
+
+   -----------------------------
+   orbitals in total:
+   -----------------------------
+    frozen occupied :      1
+    active occupied :      4
+    active virtual  :     13
+    frozen virtual  :      0
+    all together    :     18
+   -----------------------------
+
+
+     time in riccmos       cpu:  0.00 sec    wall:  0.07 sec    ratio:  0.1
+
+     total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB
+
+
+     calculation of (P|Q) ...
+     time in lp2sym        cpu:  0.00 sec    wall:  0.00 sec    ratio:  0.0
+
+
+     calculation of the Cholesky decomposition of (P|Q)**(-1) ...
+     time in invmetri      cpu:  0.00 sec    wall:  0.04 sec    ratio:  0.1
+
+   threshold for RMS(d[D]) in SCF was     :  0.10E-06
+   integral neglect threshold             :  0.18E-09
+   derivative integral neglect threshold  :  0.10E-07
+
+
+ setting up bound for integral derivative estimation
+
+ increment for numerical differentiation : 0.00050000
+
+   =========================================================================
+
+     Energy of reference wave function is   -75.9382746049200
+     Maximum orbital residual is           0.4980137546745E-05
+
+
+     Number of symmetry-nonredundant auxiliary basis functions:       76
+
+     Block lengths for integral files:
+        frozen occupied (BOI):        1 MiB
+        active occupied (BJI):        1 MiB
+        active virtual  (BAI):        1 MiB
+        frozen virtual  (BGI):        0 MiB
+               general  (BTI):        1 MiB
+
+   =========================================================================
+
+
+
+      A RI-SCF based gradient calculation will be done.
+      A "jkbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF.
+
+      The semi-canonical algorithm will be used for densities
+
+
+                    ========   CC DENSITY MODULE   ========
+
+                      current wave-function model: MP2     
+
+  calculating CC ground state density
+
+   a semicanonical algorithm will be used when possible
+
+    density nr.      cpu/min        wall/min    L     R
+   ------------------------------------------------------
+         1             0.00            0.00    L0     R0  
+   ------------------------------------------------------
+     time in cc_1den       cpu:  0.01 sec    wall:  0.08 sec    ratio:  0.1
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+
+   EMP2            :      -76.125241868255
+   EMP2 from traces:      -76.125241868255
+   Delta           :        0.000000000000
+
+   --------------------------------------------------------------------------
+
+        Solving RI-CPHF equations using a "jkbas" type auxiliary basis
+
+
+ ======== LINEAR CC RESPONSE SOLVER ========
+
+    threshold for convergence: 1.00E-05
+    maximum number of simultaneous Jacobi matrix transformations:  1
+                                                
+     summary of start vectors generation:
+     -------------------------------------------
+     type of solution vectors      : l0o
+     symmetry                      : a  
+     number of vectors requested   :     1
+     number of vectors generated   :     1
+     -------------------------------------------
+                                                
+
+    Iter  #Vectors  time (min)    max. residual 
+    --------------------------------------------
+      1       1         0.00     0.16E+00  (  1)
+      2       1         0.00     0.41E-01  (  1)
+      3       1         0.00     0.77E-02  (  1)
+      4       1         0.00     0.13E-02  (  1)
+      5       1         0.00     0.29E-03  (  1)
+      6       1         0.00     0.47E-04  (  1)
+      7       1         0.00     0.88E-05  (  1)
+    --------------------------------------------
+    converged in  7 iterations
+
+         Total time          0.03 minutes
+
+
+ ===========================================
+
+
+   --------------------------------------------------------------------------
+
+ 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11
+
+ 
+
+     +--------------------------------------------------------------------+
+     | MP2 unrelaxed natural orbital occupation numbers                   |
+     +--------------------------------------------------------------------+
+     | natural orb.  |  occupation numbers                                |
+     +---------------+----------------------------------------------------+
+     | a             |                                                    |
+     |     1 -     5 |     2.0000    1.9871    1.9756    1.9727    1.9717 |
+     |     6 -    10 |     0.0227    0.0210    0.0173    0.0107    0.0047 |
+     |    11 -    14 |     0.0043    0.0035    0.0034    0.0033           |
+     +---------------+----------------------------------------------------+
+      natural orbitals with occ <   0.10E-02 are not shown
+
+      Maximum change in occupation number:
+        occupied         :    -1.41 % (    5 a    )
+        virtual          :     1.14 % (    6 a    )
+ 
+
+     +--------------------------------------------------------------------+
+     | MP2 relaxed   natural orbital occupation numbers                   |
+     +--------------------------------------------------------------------+
+     | natural orb.  |  occupation numbers                                |
+     +---------------+----------------------------------------------------+
+     | a             |                                                    |
+     |     1 -     5 |     2.0000    1.9871    1.9756    1.9729    1.9720 |
+     |     6 -    10 |     0.0227    0.0210    0.0172    0.0107    0.0047 |
+     |    11 -    14 |     0.0043    0.0035    0.0034    0.0033           |
+     +---------------+----------------------------------------------------+
+      natural orbitals with occ <   0.10E-02 are not shown
+
+      Maximum change in occupation number:
+        occupied         :    -1.40 % (    5 a    )
+        virtual          :     1.13 % (    6 a    )
+
+
+ **************************************************************
+ *                                                            *
+ *<<<<<<<<<<  GROUND STATE FIRST-ORDER PROPERTIES  >>>>>>>>>>>*
+ *                                                            *
+ **************************************************************
+
+
+        ------------------------------------------------
+            Method          :  MP2     
+            Total Energy    :    -76.1252418683
+        ------------------------------------------------
+
+
+        ------------------------------------------------
+                      moments of inertia 
+                2.121      4.049      6.169  in a.u.
+
+                   rotational constants 
+             28.38596   14.86944    9.75793  in cm**(-1)
+        ------------------------------------------------
+
+
+  NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and
+        are only correct through first order in the fluctuation potential!
+
+ +===========================================================================+
+ | OPERATOR         | EXPECTAT. VALUE  | ELECTRONIC CONT. | NUCLEAR CONTRIB. |
+ +==================+==================+==================+==================+
+ |                  |                  |                  |                  |
+ | xdiplen  (unrel) |      0.00000000  |      0.00000000  |      0.00000000  | 
+ | xdiplen  (relax) |      0.00000000  |      0.00000000  |      0.00000000  | 
+ |                  |                  |                  |                  |
+ | ydiplen  (unrel) |     -0.00000000  |     -0.00000000  |      0.00000000  | 
+ | ydiplen  (relax) |     -0.00000000  |     -0.00000000  |      0.00000000  | 
+ |                  |                  |                  |                  |
+ | zdiplen  (unrel) |      0.88533481  |      5.96438727  |     -5.07905247  | 
+ | zdiplen  (relax) |      0.88126361  |      5.96031608  |     -5.07905247  | 
+ |                  |                  |                  |                  |
+ | xxqudlen (unrel) |     -3.18196295  |     -7.19850168  |      4.01653873  | 
+ | xxqudlen (relax) |     -3.21009242  |     -7.22663115  |      4.01653873  | 
+ |                  |                  |                  |                  |
+ | xyqudlen (unrel) |     -0.00000000  |     -0.00000000  |      0.00000000  | 
+ | xyqudlen (relax) |     -0.00000000  |     -0.00000000  |      0.00000000  | 
+ |                  |                  |                  |                  |
+ | xzqudlen (unrel) |      0.00000000  |      0.00000000  |      0.00000000  | 
+ | xzqudlen (relax) |      0.00000000  |      0.00000000  |      0.00000000  | 
+ |                  |                  |                  |                  |
+ | yyqudlen (unrel) |     -5.32024241  |     -5.32024241  |      0.00000000  | 
+ | yyqudlen (relax) |     -5.34280036  |     -5.34280036  |      0.00000000  | 
+ |                  |                  |                  |                  |
+ | yzqudlen (unrel) |      0.00000000  |      0.00000000  |      0.00000000  | 
+ | yzqudlen (relax) |      0.00000000  |      0.00000000  |      0.00000000  | 
+ |                  |                  |                  |                  |
+ | zzqudlen (unrel) |     -5.41001427  |     -9.88496486  |      4.47495059  | 
+ | zzqudlen (relax) |     -5.42570576  |     -9.90065635  |      4.47495059  | 
+ |                  |                  |                  |                  |
+ +===========================================================================+
+
+
+     Analysis of relaxed properties:
+     ===============================
+
+
+     dipole moment:
+     --------------
+
+     x      0.00000000
+     y     -0.00000000
+     z      0.88126361
+
+     | dipole moment | =      0.88126361 a.u. =      2.23994866 debye
+
+
+     traceless quadrupole tensor:
+     ----------------------------
+
+               x              y              z
+
+     x     2.17416064    -0.00000000     0.00000000
+     y                   -1.02490127     0.00000000
+     z                                  -1.14925938
+
+
+     principal axes of tensor: 
+
+      x' = (   1.0000000,   0.0000000,   0.0000000 )
+      y' = (   0.0000000,   1.0000000,   0.0000000 )
+      z' = (  -0.0000000,   0.0000000,   1.0000000 )
+
+     < Q(x'x') > =      2.17416064 a.u.
+     < Q(y'y') > =     -1.02490127 a.u.
+     < Q(z'z') > =     -1.14925938 a.u.
+
+
+     second moment of electron density:
+     ----------------------------------
+
+               x              y              z
+
+     x     7.22663115     0.00000000    -0.00000000
+     y                    5.34280036    -0.00000000
+     z                                   9.90065635
+
+
+     principal axes of tensor: 
+
+      x' = (   1.0000000,   0.0000000,   0.0000000 )
+      y' = (   0.0000000,   1.0000000,   0.0000000 )
+      z' = (   0.0000000,   0.0000000,   1.0000000 )
+
+     < x'x'> =      7.22663115 a.u.
+     < y'y'> =      5.34280036 a.u.
+     < z'z'> =      9.90065635 a.u.
+
+     Isotropic second moment:     alpha =      7.49002929 a.u.
+
+     Anisotropy of second moment:  beta =      3.96694344 a.u.
+ 
+
+    --------------------------------------------------------------------------
+
+
+     Analysis of unrelaxed properties:
+     =================================
+
+
+     dipole moment:
+     --------------
+
+     x      0.00000000
+     y     -0.00000000
+     z      0.88533481
+
+     | dipole moment | =      0.88533481 a.u. =      2.25029660 debye
+
+
+     traceless quadrupole tensor:
+     ----------------------------
+
+               x              y              z
+
+     x     2.18316539    -0.00000000     0.00000000
+     y                   -1.02425380     0.00000000
+     z                                  -1.15891159
+
+
+     principal axes of tensor: 
+
+      x' = (   1.0000000,   0.0000000,   0.0000000 )
+      y' = (   0.0000000,   1.0000000,   0.0000000 )
+      z' = (  -0.0000000,   0.0000000,   1.0000000 )
+
+     < Q(x'x') > =      2.18316539 a.u.
+     < Q(y'y') > =     -1.02425380 a.u.
+     < Q(z'z') > =     -1.15891159 a.u.
+
+
+     second moment of electron density:
+     ----------------------------------
+
+               x              y              z
+
+     x     7.19850168     0.00000000    -0.00000000
+     y                    5.32024241    -0.00000000
+     z                                   9.88496486
+
+
+     principal axes of tensor: 
+
+      x' = (   1.0000000,   0.0000000,   0.0000000 )
+      y' = (   0.0000000,   1.0000000,   0.0000000 )
+      z' = (   0.0000000,   0.0000000,   1.0000000 )
+
+     < x'x'> =      7.19850168 a.u.
+     < y'y'> =      5.32024241 a.u.
+     < z'z'> =      9.88496486 a.u.
+
+     Isotropic second moment:     alpha =      7.46790298 a.u.
+
+     Anisotropy of second moment:  beta =      3.97376606 a.u.
+ 
+
+                  ------------------------------
+                   total gradient of MP2 energy      
+                  ------------------------------
+
+          ------------------------------------------------
+           cartesian gradient of the energy (hartree/bohr)
+          ------------------------------------------------
+
+  ATOM      1 o           2 h           3 h 
+dE/dx  0.0000000D+00 -0.2103091D-01  0.2103091D-01
+dE/dy  0.8110119D-13 -0.3793611D-13 -0.4316508D-13
+dE/dz  0.2753525D-01 -0.1376763D-01 -0.1376763D-01
+ 
+ resulting FORCE  (fx,fy,fz) = (-.533D-14,-.252D-28,-.267D-12)
+ resulting MOMENT (mx,my,mz) = (0.883D-13,0.270D-13,0.741D-14)
+
+
+ **********************************************************************
+  |maximum component of gradient| : 0.27535250E-01  (atom  1 o )       
+   gradient norm                  : 0.44965355E-01
+ **********************************************************************
+
+   ***  orbital-relaxed dipole moment written to   ***
+
+
+  : data group $grad  is missing 
+
+   ***  cartesian gradients written onto   ***
+ 
+ ==============================================================================
+ 
+ Exporting ground state density
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.35 seconds
+         total wall-time :   3.41 seconds
+    ------------------------------------------------------------------------
+
+   ****  ricc2 : all done  ****
+
+
+    2023-01-25 00:21:57.366 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/ridft/b28_many_irreps/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/b28_many_irreps/ref_output.json
new file mode 100644
index 0000000..a11692e
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/b28_many_irreps/ref_output.json
@@ -0,0 +1,666 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "ScfOutput",
+  "@version": "1.3.0",
+  "dft": {
+    "@module": "turbomoleio.output.data",
+    "@class": "DFTData",
+    "@version": "1.3.0",
+    "functional": {
+      "@module": "turbomoleio.output.data",
+      "@class": "FunctionalData",
+      "@version": "1.3.0",
+      "msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+      "name": "b-p",
+      "func_type": "GGA",
+      "xcfun": null
+    },
+    "ri": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RiData",
+      "@version": "1.3.0",
+      "ricore": 500,
+      "marij": false,
+      "rij_memory": 15,
+      "rik": false
+    },
+    "spherical_gridsize": 3,
+    "gridpoints": 302,
+    "dispersion_correction": null
+  },
+  "scf": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfData",
+    "@version": "1.3.0",
+    "iterations": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfIterationData",
+      "@version": "1.3.0",
+      "energies": [
+        -690.81171680076,
+        -693.36290445796,
+        -694.31761760024,
+        -694.70646513457,
+        -694.84934704176,
+        -694.89089207283,
+        -694.89994244929,
+        -694.90163951348,
+        -694.901922537,
+        -694.9019721524,
+        -694.90198375437,
+        -694.90198805355,
+        -694.90198957418,
+        -694.90199021262,
+        -694.90199042488,
+        -694.901990499,
+        -694.90185728053
+      ],
+      "first_index": 1,
+      "n_steps": 17,
+      "dampings": [
+        1.0,
+        0.95,
+        0.85,
+        0.75,
+        0.65,
+        0.55,
+        0.45,
+        0.3,
+        0.15,
+        0.1,
+        0.15,
+        0.2,
+        0.1,
+        0.15,
+        0.2,
+        0.25,
+        0.3
+      ],
+      "converged": true
+    },
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": false,
+    "virtual_orbital_shift_limit": null,
+    "orbital_characterization": "expanded",
+    "restart_file": "alpha",
+    "n_occupied_orbitals": 71
+  },
+  "energies": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfEnergiesData",
+    "@version": "1.3.0",
+    "total_energy": -694.90185728053,
+    "kinetic_energy": 684.60513479094,
+    "potential_energy": -1379.50699207147,
+    "virial_theorem": 1.98518247954,
+    "wavefunction_norm": 1.0,
+    "coulomb_energy": null,
+    "xc_energy": null,
+    "ts_energy": null,
+    "free_energy": null,
+    "sigma0_energy": null
+  },
+  "electrostatic": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ElectrostaticMomentsData",
+    "@version": "1.3.0",
+    "charge": 0.0,
+    "unrestricted_electrons": 2.0,
+    "dipole_vector": [
+      -0.0,
+      0.0,
+      -0.0
+    ],
+    "dipole_norm": 0.0,
+    "quadrupole_tensor": [
+      [
+        -109.773433,
+        0.0,
+        0.0
+      ],
+      [
+        0.0,
+        -109.773433,
+        -0.0
+      ],
+      [
+        0.0,
+        -0.0,
+        -127.610081
+      ]
+    ],
+    "quadrupole_trace": -347.156946,
+    "quadrupole_anisotropy": 17.836648
+  },
+  "geometry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "GeometryData",
+    "@version": "1.3.0",
+    "center_of_mass": [
+      0.0,
+      0.0,
+      0.0
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      0.0
+    ],
+    "molecule": {
+      "@module": "pymatgen.core.structure",
+      "@class": "Molecule",
+      "charge": 0.0,
+      "spin_multiplicity": 1,
+      "sites": [
+        {
+          "name": "B",
+          "species": [
+            {
+              "element": "B",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -0.40817862437751534,
+            -3.6226854943626905,
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diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/ridft/b28_many_irreps/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/b28_many_irreps/ref_parser.json
new file mode 100644
index 0000000..937a68c
--- /dev/null
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+  "is_uhf": true,
+  "fermi": null,
+  "integral": {
+    "integral_neglect_threshold": 7.9e-12,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/ridft/b28_many_irreps/ridft.log b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/b28_many_irreps/ridft.log
new file mode 100644
index 0000000..e41a3d4
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/b28_many_irreps/ridft.log
@@ -0,0 +1,971 @@
+
+ ridft (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:22:00.159 
+
+
+
+                                  r i d f t
+
+                        DFT program with RI approximation 
+                                for coulomb part 
+
+
+
+
+                                                 
+                                 References:     
+                                                 
+          TURBOMOLE:                             
+              R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and
+              C. Koelmel
+              Electronic structure calculations on workstation
+              computers: the program system TURBOMOLE
+              Chem. Phys. Lett. 162: 165 (1989)
+          Density Functional:                              
+              O. Treutler and R. Ahlrichs                      
+              Efficient Molecular Numerical Integration Schemes
+              J. Chem. Phys. 102: 346 (1995)                   
+          Parallel Version:                                
+              Performance of parallel TURBOMOLE for Density    
+              Functional Calculations                          
+              M. v. Arnim and R. Ahlrichs                      
+              J. Comp. Chem. 19: 1746 (1998)                   
+          RI-J Method:                                     
+              Auxiliary Basis Sets to approximate Coulomb      
+              Potentials                                       
+              Chem. Phys. Lett. 240: 283 (1995)                
+              K. Eichkorn, O. Treutler, H. Oehm, M. Haeser     
+              and R. Ahlrichs                                  
+              Chem. Phys. Lett. 242: 652 (1995)                
+                                                           
+              Auxiliary Basis Sets for Main Row Atoms and their
+              Use to approximate Coulomb Potentials            
+              K. Eichkorn, F. Weigend, O. Treutler and         
+              R. Ahlrichs                                      
+              Theo. Chem. Acc. 97: 119 (1997)                   
+                                                           
+              Accurate Coulomb-fitting basis sets for H to Rn 
+              F. Weigend                                        
+              Phys. Chem. Chem. Phys. 8: 1057 (2006)            
+                                                           
+          Multipole accelerated RI-J (MARI-J):             
+              Fast evaluation of the Coulomb potential for     
+              electron densities using multipole accelerated   
+              resolution of identity approximation             
+              M. Sierka, A. Hogekamp and R. Ahlrichs           
+              J. Chem. Phys. 118: 9136 (2003)                  
+          RI-JK Method:                                     
+              A fully direct RI-HF algorithm: Implementation,
+              optimised auxiliary basis sets, demonstration of
+              accuracy and efficiency                         
+              F. Weigend                                      
+              Phys. Chem. Chem. Phys. 4: 4285 (2002)           
+          Two-component HF and DFT with spin-orbit coupling:  
+              Self-consistent treatment of spin-orbit         
+              interactions with efficient Hartree-Fock and    
+              density functional methods                      
+              M. K. Armbruster, F. Weigend, C. van Wüllen and 
+              W. Klopper                                      
+              Phys. Chem. Chem. Phys. 10: 1748 (2008)         
+          Two-component difference density and DIIS algorithm 
+              Efficient two-component self-consistent field   
+              procedures and gradients: implementation in     
+              TURBOMOLE and application to Au20-              
+              A. Baldes, F. Weigend                           
+              Mol. Phys. 111: 2617 (2013)                     
+          Relativistic all-electron 2c calculations           
+              An efficient implementation of two-component    
+              relativistic exact-decoupling methods for large 
+              molecules                                       
+              D. Peng, N. Middendorf, F. Weigend, M. Reiher   
+              J. Chem. Phys. 138: 184105 (2013)               
+          Finite nucleus model and SNSO approximation         
+              Efficient implementation of one- and two-       
+              component analytical energy gradients in exact  
+              two-component theory                            
+              Y. J. Franzke, N. Middendorf, F. Weigend        
+              J. Chem. Phys. 148: 104110 (2018)               
+          Grids for all-electron relativistic methods         
+              Error-consistent segmented contracted all-      
+              electron relativistic basis sets of double-     
+              and triple-zeta quality for NMR shielding       
+              constants                                       
+              Y. J. Franzke, R. Tress, T. M. Pazdera,         
+              F. Weigend                                      
+              Phys. Chem. Chem. Phys. 21: 166658 (2019)       
+          Seminumerical exchange algorithms                   
+              Seminumerical calculation of the Hartree-Fock   
+              exchange matirx: Application to two-component   
+              procedures and efficient evaluation of local    
+              hybrid functionsl                               
+               P. Plessow, F. Weigend,                        
+              J. Comput. Chem. 33: 810 (2012)                 
+          Improved seminumerical algorithms                   
+              C. Holzer,                                      
+              J. Chem. Phys. 153 (2020), 184115               
+                                         
+
+
+
+
+              +--------------------------------------------------+
+              |      general information about current run       |
+              +--------------------------------------------------+
+
+ 
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+ A DFT calculation using the RI-J approximation will be carried out.
+ Allocatable memory for RI due to $ricore (MB):                   500
+
+   *************************************************************************
+   ridft                                                                    
+   *************************************************************************
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+         -0.77134581   -6.84588342    1.44112693    b      5.000     0
+          2.27535893   -6.50260224    1.44112693    b      5.000     0
+          4.87140093   -4.87140093    1.44112693    b      5.000     0
+          6.50260224   -2.27535893    1.44112693    b      5.000     0
+          6.84588342    0.77134581    1.44112693    b      5.000     0
+          5.83325343    3.66527606    1.44112693    b      5.000     0
+          3.66527606    5.83325343    1.44112693    b      5.000     0
+          0.77134581    6.84588342    1.44112693    b      5.000     0
+         -2.27535893    6.50260224    1.44112693    b      5.000     0
+         -4.87140093    4.87140093    1.44112693    b      5.000     0
+         -6.50260224    2.27535893    1.44112693    b      5.000     0
+         -6.84588342   -0.77134581    1.44112693    b      5.000     0
+         -5.83325343   -3.66527606    1.44112693    b      5.000     0
+         -3.66527606   -5.83325343    1.44112693    b      5.000     0
+         -0.77134581    6.84588342   -1.44112693    b      5.000     0
+         -3.66527606    5.83325343   -1.44112693    b      5.000     0
+         -5.83325343    3.66527606   -1.44112693    b      5.000     0
+         -6.84588342    0.77134581   -1.44112693    b      5.000     0
+         -6.50260224   -2.27535893   -1.44112693    b      5.000     0
+         -4.87140093   -4.87140093   -1.44112693    b      5.000     0
+         -2.27535893   -6.50260224   -1.44112693    b      5.000     0
+          0.77134581   -6.84588342   -1.44112693    b      5.000     0
+          3.66527606   -5.83325343   -1.44112693    b      5.000     0
+          5.83325343   -3.66527606   -1.44112693    b      5.000     0
+          6.84588342   -0.77134581   -1.44112693    b      5.000     0
+          6.50260224    2.27535893   -1.44112693    b      5.000     0
+          4.87140093    4.87140093   -1.44112693    b      5.000     0
+          2.27535893    6.50260224   -1.44112693    b      5.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000    0.00000000
+       center of nuclear charge:    0.00000000    0.00000000    0.00000000
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    b       28     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+   ---------------------------------------------------------------------------
+   total:   28    672    392
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   12
+   total number of contracted shells         :  168
+   total number of cartesian basis functions :  420
+   total number of SCF-basis functions       :  392
+
+
+ integral neglect threshold       :  0.79E-11
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+ RI-J AUXILIARY BASIS SET information:
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    b       28     39     37   def-SV(P)   [6s3p3d1f|8s3p3d1f]
+   ---------------------------------------------------------------------------
+   total:   28   1092   1036
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   15
+   total number of contracted shells         :  364
+   total number of cartesian basis functions : 1204
+   total number of SCF-basis functions       : 1036
+
+
+ symmetry group of the molecule :   d14d
+
+ the group has the following generators :
+   s28(z)
+   c2(x)
+
+   56 symmetry operations found
+
+ there are 17 real representations :
+ a1   a2   b1   b2   e1   e2   e3   e4   e5   e6   e7   e8   e9   e10  e11 
+ e12  e13 
+
+ maximum number of shells which are related by symmetry : 28
+
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     1
+ partition function    : becke
+ partition sharpness   :                     3
+  
+
+ biggest AO integral is expected to be     2.904162095
+
+          ------------------------
+          nuclear repulsion energy  :   1288.43517816    
+          ------------------------
+
+
+         -----------------
+         -S,T+V- integrals
+         -----------------
+
+ 1e-integrals will be neglected if expon. factor < 0.795705E-12
+ 
+   Difference densities algorithm switched on.
+   The maximal number of linear combinations of
+   difference densities is                    20 .
+
+ DIIS switched on: error vector is FDS-SDF
+ Max. Iterations for DIIS is     :   4
+ DIIS matrix (see manual) 
+    Scaling factor of diagonals  :  1.200
+    threshold for scaling factor :  0.000
+
+ scf convergence criterion : increment of total energy < .1000000D-06
+                  and increment of one-electron energy < .1000000D-03
+
+ MOs are in ASCII format !
+
+
+    mo occupation :
+   irrep   mo's   occupied
+    a1      10        4
+    a2       4        0
+    b1       4        0
+    b2      10        3
+    e1      14        4
+    e2      14        4
+    e3      14        4
+    e4      14        2
+    e5      14        2
+    e6      14        2
+    e7      14        2
+    e8      14        2
+    e9      14        2
+    e10     14        2
+    e11     14        2
+    e12     14        2
+    e13     14        2
+ 
+ number of basis functions   :   392
+ number of occupied orbitals :    71
+ 
+
+ reading orbital data $uhfmo_alpha  from file alpha
+ orbital characterization : expanded
+
+ reading orbital data $uhfmo_beta  from file beta
+ orbital characterization : expanded
+ virtual MOs provided and orthogonalized by Cholesky decomposition
+ virtual MOs provided and orthogonalized by Cholesky decomposition
+
+ UHF mode switched on !
+
+ closed shell shift switched on 
+ all occupied orbitals are shifted by    0.05000
+
+  
+           ------------------------
+               RI-J - INFORMATION
+           ------------------------
+ Contributions to RI integral batches: 
+  neglected integral batches:                 13946
+  direct contribution:                            0
+  memory contribution:                   250
+ Memory core needed for (P|Q) and Cholesky      1 MByte
+ Memory core minimum needed except of (P|Q)     1 MByte
+ Total minimum memory core needed (sum)         1 MByte
+  
+ ****************************************
+ Memory allocated for RI-J    15 MByte
+ ****************************************
+                                            
+
+ DSCF restart information will be dumped onto file alpha
+
+
+ Starting SCF iterations
+
+          Overall gridpoints after grid construction =          1717
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   1  -690.81171680076    -3431.9679938     1452.7210988    0.000D+00 0.794D-11
+                            Exc = -110.290402715     Coul =  1563.01150156    
+                         Ntotal = 140.00340960      Nspin = 1.9999880136    
+                             Na = 71.001698809         Nb = 69.001710795    
+                            current damping = 1.000
+ 
+          max. resid. norm for Fia-block=  3.185D-01 for orbital      2e4   alpha
+          max. resid. fock norm         =  9.653D-01 for orbital     10e7   beta 
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   2  -693.36290445796    -3455.1937172     1473.3956345    0.379D+01 0.495D-11
+                            Exc = -111.562613193     Coul =  1584.95824774    
+                         Ntotal = 140.00331481      Nspin = 1.9999700781    
+                             Na = 71.001642443         Nb = 69.001672365    
+                            current damping = 0.950
+ 
+          Norm of current diis error:  2.8592    
+          max. resid. norm for Fia-block=  1.762D-01 for orbital      2e2   alpha
+          max. resid. fock norm         =  1.936D-01 for orbital      8e2   alpha
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   3  -694.31761760024    -3467.6251494     1484.8723537    0.963D+00 0.368D-11
+                            Exc = -112.376875438     Coul =  1597.24922909    
+                         Ntotal = 140.00313289      Nspin = 1.9999646478    
+                             Na = 71.001548769         Nb = 69.001584121    
+                            current damping = 0.850
+ 
+          Norm of current diis error:  1.6517    
+          max. resid. norm for Fia-block=  1.033D-01 for orbital      2e4   beta 
+          max. resid. fock norm         =  1.109D-01 for orbital      8e2   alpha
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   4  -694.70646513457    -3474.9385467     1491.7969034    0.486D+00 0.335D-11
+                            Exc = -112.882399094     Coul =  1604.67930246    
+                         Ntotal = 140.00298448      Nspin = 1.9999566587    
+                             Na = 71.001470570         Nb = 69.001513911    
+                            current damping = 0.750
+ 
+          Norm of current diis error: 0.90403    
+          max. resid. norm for Fia-block=  6.001D-02 for orbital      2e4   beta 
+          max. resid. fock norm         =  6.216D-02 for orbital      2e4   beta 
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   5  -694.84934704176    -3479.3981423     1496.1136171    0.105D+00 0.307D-11
+                            Exc = -113.182355306     Coul =  1609.29597239    
+                         Ntotal = 140.00288776      Nspin = 1.9999492051    
+                             Na = 71.001418480         Nb = 69.001469275    
+                            current damping = 0.650
+ 
+          Norm of current diis error: 0.44360    
+          max. resid. norm for Fia-block=  3.142D-02 for orbital      2e4   beta 
+          max. resid. fock norm         =  3.226D-02 for orbital      2e4   beta 
+          mo-orthogonalization: Cholesky decomposition
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   6  -694.89089207283    -3481.7993757     1498.4733054    0.379D-01 0.273D-11
+                            Exc = -113.343773629     Coul =  1611.81707904    
+                         Ntotal = 140.00283132      Nspin = 1.9999430288    
+                             Na = 71.001387174         Nb = 69.001444145    
+                            current damping = 0.550
+ 
+          Norm of current diis error: 0.19033    
+          max. resid. norm for Fia-block=  1.427D-02 for orbital      2e4   beta 
+          max. resid. fock norm         =  1.456D-02 for orbital      2e4   beta 
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   7  -694.89994244929    -3482.8042590     1499.4691384    0.197D-01 0.250D-11
+                            Exc = -113.414504912     Coul =  1612.88364331    
+                         Ntotal = 140.00280299      Nspin = 1.9999384713    
+                             Na = 71.001370732         Nb = 69.001432261    
+                            current damping = 0.450
+ 
+          Norm of current diis error: 0.76202E-01
+          max. resid. norm for Fia-block=  5.939D-03 for orbital      2e4   beta 
+          max. resid. fock norm         =  6.027D-03 for orbital      2e4   beta 
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   8  -694.90163951348    -3483.2337254     1499.8969077    0.858D-02 0.238D-11
+                            Exc = -113.443368666     Coul =  1613.34027640    
+                         Ntotal = 140.00279223      Nspin = 1.9999353077    
+                             Na = 71.001363766         Nb = 69.001428459    
+                            current damping = 0.300
+ 
+          Norm of current diis error: 0.27256E-01
+          max. resid. norm for Fia-block=  2.177D-03 for orbital      2e4   alpha
+          max. resid. fock norm         =  2.200D-03 for orbital      2e4   alpha
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   9  -694.90192253700    -3483.3719771     1500.0348764    0.500D-02 0.230D-11
+                            Exc = -113.453757463     Coul =  1613.48863386    
+                         Ntotal = 140.00278807      Nspin = 1.9999330258    
+                             Na = 71.001360547         Nb = 69.001427522    
+                            current damping = 0.150
+ 
+          Norm of current diis error: 0.87829E-02
+          max. resid. norm for Fia-block=  9.265D-04 for orbital      3e3   beta 
+          max. resid. fock norm         =  9.332D-04 for orbital      4e3   beta 
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+  10  -694.90197215240    -3483.4341009     1500.0969506    0.251D-02 0.225D-11
+                            Exc = -113.457331500     Coul =  1613.55428210    
+                         Ntotal = 140.00278810      Nspin = 1.9999314547    
+                             Na = 71.001359775         Nb = 69.001428320    
+                            current damping = 0.100
+ 
+          Norm of current diis error: 0.28983E-02
+          max. resid. norm for Fia-block=  6.014D-04 for orbital      3e3   beta 
+          max. resid. fock norm         =  6.101D-04 for orbital      3e3   beta 
+          mo-orthogonalization: Cholesky decomposition
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+  11  -694.90198375437    -3483.4190366     1500.0818747    0.653D-03 0.220D-11
+                            Exc = -113.457472727     Coul =  1613.53934743    
+                         Ntotal = 140.00278809      Nspin = 1.9999304779    
+                             Na = 71.001359286         Nb = 69.001428808    
+                            current damping = 0.150
+ 
+          Norm of current diis error: 0.23042E-02
+          max. resid. norm for Fia-block=  3.439D-04 for orbital      3e3   beta 
+          max. resid. fock norm         =  3.480D-04 for orbital      3e3   beta 
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+  12  -694.90198805355    -3483.4284231     1500.0912569    0.133D-03 0.216D-11
+                            Exc = -113.457751956     Coul =  1613.54900883    
+                         Ntotal = 140.00278886      Nspin = 1.9999299342    
+                             Na = 71.001359397         Nb = 69.001429462    
+                            current damping = 0.200
+ 
+          Norm of current diis error: 0.87028E-03
+          max. resid. norm for Fia-block=  2.228D-04 for orbital      3e3   beta 
+          max. resid. fock norm         =  2.230D-04 for orbital      4e3   beta 
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+  13  -694.90198957418    -3483.4285390     1500.0913713    0.669D-03 0.205D-11
+                            Exc = -113.457805437     Coul =  1613.54917672    
+                         Ntotal = 140.00278925      Nspin = 1.9999295585    
+                             Na = 71.001359404         Nb = 69.001429846    
+                            current damping = 0.100
+ 
+          Norm of current diis error: 0.47837E-03
+          max. resid. norm for Fia-block=  1.444D-04 for orbital      3e3   beta 
+          max. resid. fock norm         =  1.445D-04 for orbital      4e3   beta 
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+  14  -694.90199021262    -3483.4270637     1500.0898953    0.173D-01 0.226D-11
+                            Exc = -113.457793630     Coul =  1613.54768897    
+                         Ntotal = 140.00278949      Nspin = 1.9999292999    
+                             Na = 71.001359394         Nb = 69.001430094    
+                            current damping = 0.150
+ 
+          Norm of current diis error: 0.28066E-03
+          max. resid. norm for Fia-block=  8.519D-05 for orbital      3e3   beta 
+          max. resid. fock norm         =  8.526D-05 for orbital      4e3   beta 
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+  15  -694.90199042488    -3483.4275977     1500.0904291    0.123D-03 0.226D-11
+                            Exc = -113.457860417     Coul =  1613.54828957    
+                         Ntotal = 140.00278961      Nspin = 1.9999291641    
+                             Na = 71.001359388         Nb = 69.001430224    
+                            current damping = 0.200
+ 
+          Norm of current diis error: 0.16775E-03
+          max. resid. norm for Fia-block=  5.151D-05 for orbital      3e3   beta 
+          max. resid. fock norm         =  5.155D-05 for orbital      4e3   beta 
+          mo-orthogonalization: Cholesky decomposition
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+  16  -694.90199049900    -3483.4269355     1500.0897669    0.800D-04 0.226D-11
+                            Exc = -113.457828738     Coul =  1613.54759561    
+                         Ntotal = 140.00278970      Nspin = 1.9999290909    
+                             Na = 71.001359397         Nb = 69.001430306    
+                            current damping = 0.250
+ 
+          Norm of current diis error: 0.10713E-03
+          max. resid. norm for Fia-block=  3.223D-05 for orbital      3e3   beta 
+          max. resid. fock norm         =  3.231D-05 for orbital      4e3   beta 
+
+ ENERGY CONVERGED !
+
+          Overall gridpoints after grid construction =          5890
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+  17  -694.90185728053    -3483.4268230     1500.0897876    0.888D-04 0.226D-11
+                            Exc = -113.457710364     Coul =  1613.54749794    
+                         Ntotal = 140.00025942      Nspin = 2.0000002011    
+                             Na = 71.000129808         Nb = 69.000129607    
+                            current damping = 0.300
+ 
+          Norm of current diis error: 0.68215E-04
+          max. resid. norm for Fia-block=  2.017D-05 for orbital      3e3   beta 
+          max. resid. fock norm         =  2.018D-05 for orbital      3e3   beta 
+
+ End of SCF iterations
+
+   convergence criteria satisfied after    17 iterations
+
+
+   *************************************************************************
+   ridft                                                                    
+   *************************************************************************
+
+
+                  ------------------------------------------ 
+                 |  total energy      =   -694.90185728053  |
+                  ------------------------------------------ 
+                 :  kinetic energy    =    684.60513479094  :
+                 :  potential energy  =  -1379.50699207147  :
+                 :  virial theorem    =      1.98518247954  :
+                 :  wavefunction norm =      1.00000000000  :
+                  .......................................... 
+
+
+  : there is no data group $energy 
+
+
+  : $end is missing 
+
+
+ orbitals $uhfmo_beta  will be written to file beta
+
+ orbitals $uhfmo_alpha  will be written to file alpha
+ 
+ alpha: 
+
+    irrep                  1a1         2a1         3a1         4a1         5a1  
+ eigenvalues H         -6.57222    -0.68287    -0.34356    -0.30126     0.08057
+            eV        -178.8407    -18.5821     -9.3489     -8.1977      2.1925
+ occupation              1.0000      1.0000      1.0000      1.0000
+
+    irrep                  6a1         7a1         8a1         9a1        10a1  
+ eigenvalues H          0.17746     0.19462     0.67093     1.08868     1.26343
+            eV           4.8291      5.2959     18.2570     29.6246     34.3800
+
+    irrep                  1a2         2a2         3a2         4a2  
+ eigenvalues H          0.75820     1.03954     2.16256     2.38227
+            eV          20.6319     28.2875     58.8466     64.8254
+
+    irrep                  1b1         2b1         3b1         4b1  
+ eigenvalues H          0.60640     0.93002     1.83105     1.99912
+            eV          16.5012     25.3075     49.8259     54.3992
+
+    irrep                  1b2         2b2         3b2         4b2         5b2  
+ eigenvalues H         -6.57177    -0.42370    -0.14991     0.07815     0.19625
+            eV        -178.8283    -11.5294     -4.0792      2.1267      5.3402
+ occupation              1.0000      1.0000      1.0000
+
+    irrep                  6b2         7b2         8b2         9b2        10b2  
+ eigenvalues H          0.26168     0.41428     1.06569     1.32877     1.48732
+            eV           7.1208     11.2731     28.9990     36.1581     40.4723
+
+    irrep                  1e1         2e1         3e1         4e1         5e1  
+ eigenvalues H         -6.57247    -0.67455    -0.33084    -0.29086     0.05734
+            eV        -178.8474    -18.3555     -9.0028     -7.9147      1.5602
+ occupation          2 * 1.0000  2 * 1.0000  2 * 1.0000  2 * 1.0000
+
+    irrep                  6e1         7e1         8e1         9e1        10e1  
+ eigenvalues H          0.18273     0.22351     0.51315     0.68439     0.72619
+            eV           4.9724      6.0822     13.9636     18.6232     19.7608
+
+    irrep                  1e2         2e2         3e2         4e2         5e2  
+ eigenvalues H         -6.57230    -0.65022    -0.29540    -0.25955     0.09059
+            eV        -178.8427    -17.6935     -8.0382     -7.0627      2.4650
+ occupation          2 * 1.0000  2 * 1.0000  2 * 1.0000  2 * 1.0000
+
+    irrep                  6e2         7e2         8e2         9e2        10e2  
+ eigenvalues H          0.22169     0.30493     0.54569     0.63973     0.73470
+            eV           6.0324      8.2977     14.8491     17.4080     19.9924
+
+    irrep                  1e3         2e3         3e3         4e3         5e3  
+ eigenvalues H         -6.57202    -0.61193    -0.24116    -0.20693     0.12766
+            eV        -178.8353    -16.6515     -6.5624     -5.6310      3.4738
+ occupation          2 * 1.0000  2 * 1.0000  2 * 1.0000  2 * 1.0000
+
+    irrep                  6e3         7e3         8e3         9e3        10e3  
+ eigenvalues H          0.27528     0.37502     0.55948     0.60833     0.80530
+            eV           7.4908     10.2049     15.2244     16.5537     21.9135
+
+    irrep                  1e4         2e4         3e4         4e4         5e4  
+ eigenvalues H         -6.57173    -0.56231    -0.17250    -0.13392     0.18011
+            eV        -178.8272    -15.3012     -4.6940     -3.6442      4.9011
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e4         7e4         8e4         9e4        10e4  
+ eigenvalues H          0.32301     0.35248     0.57487     0.68668     0.89878
+            eV           8.7897      9.5915     15.6432     18.6857     24.4573
+
+    irrep                  1e5         2e5         3e5         4e5         5e5  
+ eigenvalues H         -6.57151    -0.50432    -0.09515    -0.04566     0.21473
+            eV        -178.8213    -13.7234     -2.5892     -1.2424      5.8430
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e5         7e5         8e5         9e5        10e5  
+ eigenvalues H          0.29658     0.40276     0.54083     0.81612     0.97160
+            eV           8.0704     10.9596     14.7170     22.2078     26.4387
+
+    irrep                  1e6         2e6         3e6         4e6         5e6  
+ eigenvalues H         -6.57139    -0.44164    -0.02868     0.05078     0.19412
+            eV        -178.8181    -12.0178     -0.7805      1.3818      5.2824
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e6         7e6         8e6         9e6        10e6  
+ eigenvalues H          0.33902     0.45859     0.49114     0.89434     0.95127
+            eV           9.2254     12.4790     13.3648     24.3365     25.8855
+
+    irrep                  1e7         2e7         3e7         4e7         5e7  
+ eigenvalues H         -6.57130    -0.38000    -0.01287     0.15536     0.22161
+            eV        -178.8157    -10.3404     -0.3501      4.2275      6.0304
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e7         7e7         8e7         9e7        10e7  
+ eigenvalues H          0.37233     0.43219     0.53176     0.76678     1.00606
+            eV          10.1318     11.7607     14.4701     20.8654     27.3766
+
+    irrep                  1e8         2e8         3e8         4e8         5e8  
+ eigenvalues H         -6.57126    -0.33234    -0.02412     0.23964     0.27258
+            eV        -178.8144     -9.0436     -0.6562      6.5209      7.4174
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e8         7e8         8e8         9e8        10e8  
+ eigenvalues H          0.31200     0.42880     0.59291     0.62944     0.92388
+            eV           8.4899     11.6682     16.1341     17.1281     25.1401
+
+    irrep                  1e9         2e9         3e9         4e9         5e9  
+ eigenvalues H         -6.57133    -0.31645    -0.01770     0.17338     0.27867
+            eV        -178.8163     -8.6112     -0.4815      4.7180      7.5831
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e9         7e9         8e9         9e9        10e9  
+ eigenvalues H          0.38059     0.43757     0.51126     0.75484     0.98840
+            eV          10.3564     11.9069     13.9123     20.5404     26.8961
+
+    irrep                  1e10        2e10        3e10        4e10        5e10 
+ eigenvalues H         -6.57145    -0.33279    -0.01418     0.12437     0.27232
+            eV        -178.8197     -9.0556     -0.3859      3.3842      7.4103
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e10        7e10        8e10        9e10       10e10 
+ eigenvalues H          0.34414     0.46691     0.52758     0.70882     1.02765
+            eV           9.3647     12.7054     14.3562     19.2882     27.9639
+
+    irrep                  1e11        2e11        3e11        4e11        5e11 
+ eigenvalues H         -6.57161    -0.36366    -0.05588     0.11661     0.27939
+            eV        -178.8240     -9.8957     -1.5206      3.1731      7.6028
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e11        7e11        8e11        9e11       10e11 
+ eigenvalues H          0.30268     0.44523     0.57300     0.61440     1.14260
+            eV           8.2364     12.1155     15.5922     16.7188     31.0918
+
+    irrep                  1e12        2e12        3e12        4e12        5e12 
+ eigenvalues H         -6.57181    -0.39421    -0.10433     0.09532     0.22881
+            eV        -178.8293    -10.7271     -2.8389      2.5938      6.2263
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e12        7e12        8e12        9e12       10e12 
+ eigenvalues H          0.34604     0.40253     0.50863     0.65057     1.26748
+            eV           9.4164     10.9535     13.8405     17.7031     34.4901
+
+    irrep                  1e13        2e13        3e13        4e13        5e13 
+ eigenvalues H         -6.57194    -0.41587    -0.13765     0.07100     0.19337
+            eV        -178.8331    -11.3165     -3.7457      1.9320      5.2619
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e13        7e13        8e13        9e13       10e13 
+ eigenvalues H          0.28745     0.39752     0.56624     0.64189     1.17740
+            eV           7.8219     10.8173     15.4084     17.4668     32.0390
+ 
+ beta:  
+
+    irrep                  1a1         2a1         3a1         4a1         5a1  
+ eigenvalues H         -6.57137    -0.67997    -0.34152    -0.29199     0.08197
+            eV        -178.8175    -18.5031     -9.2933     -7.9456      2.2306
+ occupation              1.0000      1.0000      1.0000      1.0000
+
+    irrep                  6a1         7a1         8a1         9a1        10a1  
+ eigenvalues H          0.18285     0.19548     0.67707     1.09145     1.26906
+            eV           4.9757      5.3194     18.4241     29.7001     34.5330
+
+    irrep                  1a2         2a2         3a2         4a2  
+ eigenvalues H          0.75995     1.04002     2.16346     2.39061
+            eV          20.6796     28.3006     58.8713     65.0523
+
+    irrep                  1b1         2b1         3b1         4b1  
+ eigenvalues H          0.60802     0.93013     1.83922     2.00014
+            eV          16.5453     25.3104     50.0482     54.4271
+
+    irrep                  1b2         2b2         3b2         4b2         5b2  
+ eigenvalues H         -6.57092    -0.41671    -0.14747     0.08265     0.19865
+            eV        -178.8051    -11.3394     -4.0129      2.2490      5.4056
+ occupation              1.0000      1.0000      1.0000
+
+    irrep                  6b2         7b2         8b2         9b2        10b2  
+ eigenvalues H          0.26308     0.42052     1.06783     1.33473     1.49529
+            eV           7.1589     11.4430     29.0573     36.3202     40.6893
+
+    irrep                  1e1         2e1         3e1         4e1         5e1  
+ eigenvalues H         -6.57161    -0.67165    -0.32895    -0.28139     0.05844
+            eV        -178.8241    -18.2765     -8.9514     -7.6572      1.5901
+ occupation          2 * 1.0000  2 * 1.0000  2 * 1.0000  2 * 1.0000
+
+    irrep                  6e1         7e1         8e1         9e1        10e1  
+ eigenvalues H          0.18680     0.22493     0.51545     0.69013     0.72907
+            eV           5.0832      6.1206     14.0262     18.7796     19.8391
+
+    irrep                  1e2         2e2         3e2         4e2         5e2  
+ eigenvalues H         -6.57144    -0.64732    -0.29387    -0.24968     0.09148
+            eV        -178.8194    -17.6147     -7.9968     -6.7942      2.4893
+ occupation          2 * 1.0000  2 * 1.0000  2 * 1.0000  2 * 1.0000
+
+    irrep                  6e2         7e2         8e2         9e2        10e2  
+ eigenvalues H          0.22601     0.30668     0.54723     0.64322     0.74105
+            eV           6.1500      8.3453     14.8909     17.5032     20.1652
+
+    irrep                  1e3         2e3         3e3         4e3         5e3  
+ eigenvalues H         -6.57117    -0.60907    -0.23988    -0.19683     0.12839
+            eV        -178.8119    -16.5738     -6.5276     -5.3560      3.4937
+ occupation          2 * 1.0000  2 * 1.0000  2 * 1.0000
+
+    irrep                  6e3         7e3         8e3         9e3        10e3  
+ eigenvalues H          0.28003     0.37672     0.56338     0.60995     0.81180
+            eV           7.6199     10.2511     15.3304     16.5978     22.0903
+
+    irrep                  1e4         2e4         3e4         4e4         5e4  
+ eigenvalues H         -6.57087    -0.55954    -0.17103    -0.12408     0.18088
+            eV        -178.8039    -15.2260     -4.6541     -3.3765      4.9220
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e4         7e4         8e4         9e4        10e4  
+ eigenvalues H          0.32692     0.35662     0.57699     0.68959     0.90553
+            eV           8.8960      9.7042     15.7009     18.7649     24.6409
+
+    irrep                  1e5         2e5         3e5         4e5         5e5  
+ eigenvalues H         -6.57065    -0.50172    -0.09347    -0.03624     0.21747
+            eV        -178.7979    -13.6526     -2.5435     -0.9862      5.9176
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e5         7e5         8e5         9e5        10e5  
+ eigenvalues H          0.29877     0.40798     0.54251     0.82031     0.97780
+            eV           8.1300     11.1018     14.7624     22.3219     26.6074
+
+    irrep                  1e6         2e6         3e6         4e6         5e6  
+ eigenvalues H         -6.57053    -0.43926    -0.02678     0.05979     0.19917
+            eV        -178.7947    -11.9529     -0.7286      1.6269      5.4198
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e6         7e6         8e6         9e6        10e6  
+ eigenvalues H          0.33992     0.46230     0.49503     0.89863     0.95550
+            eV           9.2498     12.5799     13.4705     24.4530     26.0006
+
+    irrep                  1e7         2e7         3e7         4e7         5e7  
+ eigenvalues H         -6.57044    -0.37777    -0.00966     0.16392     0.22671
+            eV        -178.7923    -10.2798     -0.2628      4.4606      6.1693
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e7         7e7         8e7         9e7        10e7  
+ eigenvalues H          0.37425     0.43420     0.53635     0.77020     1.00897
+            eV          10.1839     11.8152     14.5950     20.9582     27.4557
+
+    irrep                  1e8         2e8         3e8         4e8         5e8  
+ eigenvalues H         -6.57040    -0.32991    -0.02013     0.24888     0.27711
+            eV        -178.7910     -8.9773     -0.5477      6.7725      7.5405
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e8         7e8         8e8         9e8        10e8  
+ eigenvalues H          0.31365     0.43010     0.59745     0.63424     0.92486
+            eV           8.5350     11.7038     16.2577     17.2586     25.1670
+
+    irrep                  1e9         2e9         3e9         4e9         5e9  
+ eigenvalues H         -6.57047    -0.31297    -0.01442     0.17967     0.28240
+            eV        -178.7930     -8.5165     -0.3923      4.8891      7.6847
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e9         7e9         8e9         9e9        10e9  
+ eigenvalues H          0.38466     0.43869     0.51689     0.75916     0.99092
+            eV          10.4673     11.9374     14.0654     20.6579     26.9644
+
+    irrep                  1e10        2e10        3e10        4e10        5e10 
+ eigenvalues H         -6.57059    -0.32793    -0.01196     0.13020     0.27592
+            eV        -178.7963     -8.9234     -0.3254      3.5430      7.5081
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e10        7e10        8e10        9e10       10e10 
+ eigenvalues H          0.34613     0.47266     0.52990     0.71276     1.03308
+            eV           9.4189     12.8618     14.4194     19.3954     28.1116
+
+    irrep                  1e11        2e11        3e11        4e11        5e11 
+ eigenvalues H         -6.57075    -0.35775    -0.05347     0.12126     0.28127
+            eV        -178.8007     -9.7350     -1.4549      3.2997      7.6538
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e11        7e11        8e11        9e11       10e11 
+ eigenvalues H          0.30599     0.45093     0.57607     0.61668     1.14876
+            eV           8.3266     12.2705     15.6757     16.7808     31.2596
+
+    irrep                  1e12        2e12        3e12        4e12        5e12 
+ eigenvalues H         -6.57095    -0.38766    -0.10184     0.09942     0.23098
+            eV        -178.8060    -10.5488     -2.7712      2.7055      6.2852
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e12        7e12        8e12        9e12       10e12 
+ eigenvalues H          0.34821     0.40790     0.51094     0.65399     1.27399
+            eV           9.4754     11.0996     13.9034     17.7962     34.6672
+
+    irrep                  1e13        2e13        3e13        4e13        5e13 
+ eigenvalues H         -6.57109    -0.40899    -0.13520     0.07483     0.19600
+            eV        -178.8098    -11.1292     -3.6789      2.0362      5.3334
+ occupation          2 * 1.0000  2 * 1.0000
+
+    irrep                  6e13        7e13        8e13        9e13       10e13 
+ eigenvalues H          0.28926     0.40178     0.56823     0.64600     1.17967
+            eV           7.8712     10.9331     15.4624     17.5786     32.1008
+ 
+
+                                             _ _ _ 
+  IRREP     alpha occ.     beta occ.      tr(D*D-D)
+
+
+ a1         4.00000000     4.00000000    -0.00002807
+
+
+ a2         0.00000000     0.00000000     0.00000000
+
+
+ b1         0.00000000     0.00000000     0.00000000
+
+
+ b2         3.00000000     3.00000000    -0.00004710
+
+
+ e1         8.00000000     8.00000000    -0.00005750
+
+
+ e2         8.00000000     8.00000000    -0.00004757
+
+
+ e3         8.00000000     6.00000000    -0.50001494
+
+
+ e4         4.00000000     4.00000000    -0.00001015
+
+
+ e5         4.00000000     4.00000000    -0.00000905
+
+
+ e6         4.00000000     4.00000000    -0.00000779
+
+
+ e7         4.00000000     4.00000000    -0.00000805
+
+
+ e8         4.00000000     4.00000000    -0.00002774
+
+
+ e9         4.00000000     4.00000000    -0.00008209
+
+
+ e10        4.00000000     4.00000000    -0.00011018
+
+
+ e11        4.00000000     4.00000000    -0.00011196
+
+
+ e12        4.00000000     4.00000000    -0.00010550
+
+
+ e13        4.00000000     4.00000000    -0.00009842
+
+   -------------------------------------------------
+
+   sum     71.00000000    69.00000000    -0.50076612
+
+      2.00153224
+
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc           elec       ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+         140.000000    -140.000000       0.000000
+ a-b                                     2.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x       0.000000      -0.000000      -0.000000
+   y       0.000000      -0.000000       0.000000
+   z       0.000000      -0.000000      -0.000000
+ 
+   | dipole moment | =     0.0000 a.u. =     0.0000 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx    3322.276589   -3432.050022    -109.773433
+  yy    3322.276589   -3432.050022    -109.773433
+  zz     290.758554    -418.368635    -127.610081
+  xy      -0.000000       0.000000       0.000000
+  xz      -0.000000       0.000000       0.000000
+  yz       0.000000      -0.000000      -0.000000
+ 
+     1/3  trace=    -115.718982
+     anisotropy=      17.836648
+ 
+ ==============================================================================
+ 
+HOMO-LUMO Separation
+ HOMO         :   -0.14747059 H =     -4.01288 eV
+ LUMO         :   -0.19682745 H =     -5.35595 eV
+ HOMO-LUMO gap:   -0.04935686 H =     -1.34307 eV
+ 
+ WARNING: HOMO-LUMO Gap is negativ !
+ to check the occupation call eiger
+ 
+ ==============================================================================
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   2.67 seconds
+         total wall-time :   4.79 seconds
+    ------------------------------------------------------------------------
+
+   ****  ridft : all done  ****
+
+
+    2023-01-25 00:22:04.897 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/ridft/h2o_dftd2_marij/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/h2o_dftd2_marij/ref_output.json
new file mode 100644
index 0000000..f5c2d75
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/h2o_dftd2_marij/ref_output.json
@@ -0,0 +1,263 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "ScfOutput",
+  "@version": "1.3.0",
+  "dft": {
+    "@module": "turbomoleio.output.data",
+    "@class": "DFTData",
+    "@version": "1.3.0",
+    "functional": {
+      "@module": "turbomoleio.output.data",
+      "@class": "FunctionalData",
+      "@version": "1.3.0",
+      "msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+      "name": "b-p",
+      "func_type": "GGA",
+      "xcfun": null
+    },
+    "ri": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RiData",
+      "@version": "1.3.0",
+      "ricore": 500,
+      "marij": true,
+      "rij_memory": 1,
+      "rik": false
+    },
+    "spherical_gridsize": 3,
+    "gridpoints": 302,
+    "dispersion_correction": {
+      "@module": "turbomoleio.output.data",
+      "@class": "DispersionCorrectionData",
+      "@version": "1.3.0",
+      "correction": "D2",
+      "en_corr": -3.4691e-05
+    }
+  },
+  "scf": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfData",
+    "@version": "1.3.0",
+    "iterations": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfIterationData",
+      "@version": "1.3.0",
+      "energies": [
+        -76.143984807101,
+        -76.317816923608,
+        -76.337678025158,
+        -76.342530285717,
+        -76.342755527926,
+        -76.34276301244,
+        -76.342763176485,
+        -76.343040873323
+      ],
+      "first_index": 1,
+      "n_steps": 8,
+      "dampings": [
+        0.3,
+        0.25,
+        0.2,
+        0.25,
+        0.3,
+        0.15,
+        0.1,
+        0.15
+      ],
+      "converged": true
+    },
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": true,
+    "virtual_orbital_shift_limit": 0.1,
+    "orbital_characterization": "expanded",
+    "restart_file": "mos",
+    "n_occupied_orbitals": 5
+  },
+  "energies": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfEnergiesData",
+    "@version": "1.3.0",
+    "total_energy": -76.34304087332,
+    "kinetic_energy": 75.98693877248,
+    "potential_energy": -152.32997964581,
+    "virial_theorem": 1.99533550017,
+    "wavefunction_norm": 1.0,
+    "coulomb_energy": null,
+    "xc_energy": null,
+    "ts_energy": null,
+    "free_energy": null,
+    "sigma0_energy": null
+  },
+  "electrostatic": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ElectrostaticMomentsData",
+    "@version": "1.3.0",
+    "charge": -0.0,
+    "unrestricted_electrons": null,
+    "dipole_vector": [
+      0.0,
+      -0.0,
+      0.83303
+    ],
+    "dipole_norm": 0.833,
+    "quadrupole_tensor": [
+      [
+        -3.238776,
+        0.0,
+        -0.0
+      ],
+      [
+        0.0,
+        -5.263831,
+        -0.0
+      ],
+      [
+        -0.0,
+        -0.0,
+        -5.338416
+      ]
+    ],
+    "quadrupole_trace": -13.841021999999999,
+    "quadrupole_anisotropy": 2.063359
+  },
+  "geometry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "GeometryData",
+    "@version": "1.3.0",
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.60378908
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.50790525
+    ],
+    "molecule": {
+      "@module": "pymatgen.core.structure",
+      "@class": "Molecule",
+      "charge": 0.0,
+      "spin_multiplicity": 1,
+      "sites": [
+        {
+          "name": "O",
+          "species": [
+            {
+              "element": "O",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.0,
+            0.0,
+            -0.38395982917561094
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.7499151287230262,
+            0.0,
+            0.19197991458780547
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -0.7499151287230262,
+            0.0,
+            0.19197991458780547
+          ],
+          "properties": {}
+        }
+      ]
+    }
+  },
+  "basis": {
+    "@module": "turbomoleio.output.data",
+    "@class": "BasisData",
+    "@version": "1.3.0",
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": 47
+  },
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:05.878000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:06.849000"
+    },
+    "cpu_time": 0.18,
+    "wall_time": 1.03
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "ridft"
+  },
+  "cosmo": null,
+  "spin": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SpinData",
+    "@version": "1.3.0",
+    "unrestricted": false,
+    "s2": null
+  },
+  "integral": {
+    "@module": "turbomoleio.output.data",
+    "@class": "IntegralData",
+    "@version": "1.3.0",
+    "integral_neglect_threshold": 1.8e-10,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "smearing": null,
+  "symmetry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SymmetryData",
+    "@version": "1.3.0",
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "periodicity": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/ridft/h2o_dftd2_marij/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/h2o_dftd2_marij/ref_parser.json
new file mode 100644
index 0000000..a3950f1
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/h2o_dftd2_marij/ref_parser.json
@@ -0,0 +1,210 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "ridft",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:05.878000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.60378908
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.50790525
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.0,
+        0.0,
+        -0.72557892
+      ],
+      [
+        1.41713421,
+        0.0,
+        0.36278946
+      ],
+      [
+        -1.41713421,
+        0.0,
+        0.36278946
+      ]
+    ],
+    "species": [
+      "o",
+      "h",
+      "h"
+    ],
+    "charges": [
+      8.0,
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": {
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": 47
+  },
+  "symmetry": {
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "cosmo_header": null,
+  "density_functional_data": {
+    "functional_msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+    "functional_name": "b-p",
+    "functional_type": "GGA",
+    "xcfun": null,
+    "spherical_gridsize": 3,
+    "gridpoints": 302
+  },
+  "rij_info": {
+    "marij": true,
+    "rij_memory": 1,
+    "rik": false,
+    "ricore": 500
+  },
+  "dftd": {
+    "correction": "D2",
+    "en_corr": -3.4691e-05
+  },
+  "pre_scf_run": {
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": true,
+    "virtual_orbital_shift_limit": 0.1,
+    "orbital_characterization": "expanded",
+    "restart_file": "mos",
+    "n_occupied_orbitals": 5
+  },
+  "scf_iterations": {
+    "energies": [
+      -76.143984807101,
+      -76.317816923608,
+      -76.337678025158,
+      -76.342530285717,
+      -76.342755527926,
+      -76.34276301244,
+      -76.342763176485,
+      -76.343040873323
+    ],
+    "first_index": 1,
+    "n_steps": 8,
+    "dampings": [
+      0.3,
+      0.25,
+      0.2,
+      0.25,
+      0.3,
+      0.15,
+      0.1,
+      0.15
+    ],
+    "converged": true
+  },
+  "scf_energies": {
+    "total_energy": -76.34304087332,
+    "kinetic_energy": 75.98693877248,
+    "potential_energy": -152.32997964581,
+    "virial_theorem": 1.99533550017,
+    "wavefunction_norm": 1.0
+  },
+  "cosmo_results": null,
+  "electrostatic_moments": {
+    "unrestricted_electrons": null,
+    "charge": -0.0,
+    "dipole": {
+      "norm": 0.833,
+      "moment": [
+        0.0,
+        -0.0,
+        0.83303
+      ]
+    },
+    "quadrupole": {
+      "trace": -13.841021999999999,
+      "anisotropy": 2.063359,
+      "moment": [
+        [
+          -3.238776,
+          0.0,
+          -0.0
+        ],
+        [
+          0.0,
+          -5.263831,
+          -0.0
+        ],
+        [
+          -0.0,
+          -0.0,
+          -5.338416
+        ]
+      ]
+    }
+  },
+  "timings": {
+    "cpu_time": 0.18,
+    "wall_time": 1.03,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:06.849000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": {
+    "integral_neglect_threshold": 1.8e-10,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/ridft/h2o_dftd2_marij/ridft.log b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/h2o_dftd2_marij/ridft.log
new file mode 100644
index 0000000..a9079f2
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/h2o_dftd2_marij/ridft.log
@@ -0,0 +1,504 @@
+
+ ridft (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:22:05.878 
+
+
+
+                                  r i d f t
+
+                        DFT program with RI approximation 
+                                for coulomb part 
+
+
+
+
+                                                 
+                                 References:     
+                                                 
+          TURBOMOLE:                             
+              R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and
+              C. Koelmel
+              Electronic structure calculations on workstation
+              computers: the program system TURBOMOLE
+              Chem. Phys. Lett. 162: 165 (1989)
+          Density Functional:                              
+              O. Treutler and R. Ahlrichs                      
+              Efficient Molecular Numerical Integration Schemes
+              J. Chem. Phys. 102: 346 (1995)                   
+          Parallel Version:                                
+              Performance of parallel TURBOMOLE for Density    
+              Functional Calculations                          
+              M. v. Arnim and R. Ahlrichs                      
+              J. Comp. Chem. 19: 1746 (1998)                   
+          RI-J Method:                                     
+              Auxiliary Basis Sets to approximate Coulomb      
+              Potentials                                       
+              Chem. Phys. Lett. 240: 283 (1995)                
+              K. Eichkorn, O. Treutler, H. Oehm, M. Haeser     
+              and R. Ahlrichs                                  
+              Chem. Phys. Lett. 242: 652 (1995)                
+                                                           
+              Auxiliary Basis Sets for Main Row Atoms and their
+              Use to approximate Coulomb Potentials            
+              K. Eichkorn, F. Weigend, O. Treutler and         
+              R. Ahlrichs                                      
+              Theo. Chem. Acc. 97: 119 (1997)                   
+                                                           
+              Accurate Coulomb-fitting basis sets for H to Rn 
+              F. Weigend                                        
+              Phys. Chem. Chem. Phys. 8: 1057 (2006)            
+                                                           
+          Multipole accelerated RI-J (MARI-J):             
+              Fast evaluation of the Coulomb potential for     
+              electron densities using multipole accelerated   
+              resolution of identity approximation             
+              M. Sierka, A. Hogekamp and R. Ahlrichs           
+              J. Chem. Phys. 118: 9136 (2003)                  
+          RI-JK Method:                                     
+              A fully direct RI-HF algorithm: Implementation,
+              optimised auxiliary basis sets, demonstration of
+              accuracy and efficiency                         
+              F. Weigend                                      
+              Phys. Chem. Chem. Phys. 4: 4285 (2002)           
+          Two-component HF and DFT with spin-orbit coupling:  
+              Self-consistent treatment of spin-orbit         
+              interactions with efficient Hartree-Fock and    
+              density functional methods                      
+              M. K. Armbruster, F. Weigend, C. van Wüllen and 
+              W. Klopper                                      
+              Phys. Chem. Chem. Phys. 10: 1748 (2008)         
+          Two-component difference density and DIIS algorithm 
+              Efficient two-component self-consistent field   
+              procedures and gradients: implementation in     
+              TURBOMOLE and application to Au20-              
+              A. Baldes, F. Weigend                           
+              Mol. Phys. 111: 2617 (2013)                     
+          Relativistic all-electron 2c calculations           
+              An efficient implementation of two-component    
+              relativistic exact-decoupling methods for large 
+              molecules                                       
+              D. Peng, N. Middendorf, F. Weigend, M. Reiher   
+              J. Chem. Phys. 138: 184105 (2013)               
+          Finite nucleus model and SNSO approximation         
+              Efficient implementation of one- and two-       
+              component analytical energy gradients in exact  
+              two-component theory                            
+              Y. J. Franzke, N. Middendorf, F. Weigend        
+              J. Chem. Phys. 148: 104110 (2018)               
+          Grids for all-electron relativistic methods         
+              Error-consistent segmented contracted all-      
+              electron relativistic basis sets of double-     
+              and triple-zeta quality for NMR shielding       
+              constants                                       
+              Y. J. Franzke, R. Tress, T. M. Pazdera,         
+              F. Weigend                                      
+              Phys. Chem. Chem. Phys. 21: 166658 (2019)       
+          Seminumerical exchange algorithms                   
+              Seminumerical calculation of the Hartree-Fock   
+              exchange matirx: Application to two-component   
+              procedures and efficient evaluation of local    
+              hybrid functionsl                               
+               P. Plessow, F. Weigend,                        
+              J. Comput. Chem. 33: 810 (2012)                 
+          Improved seminumerical algorithms                   
+              C. Holzer,                                      
+              J. Chem. Phys. 153 (2020), 184115               
+                                         
+
+
+
+
+              +--------------------------------------------------+
+              |      general information about current run       |
+              +--------------------------------------------------+
+
+ 
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+ A DFT calculation using the RI-J approximation will be carried out.
+ Allocatable memory for RI due to $ricore (MB):                   500
+ Multipole approximation for Coulomb integrals is used
+
+   *************************************************************************
+   ridft                                                                    
+   *************************************************************************
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.72557892    o      8.000     0
+          1.41713421    0.00000000    0.36278946    h      1.000     0
+         -1.41713421    0.00000000    0.36278946    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000   -0.60378908
+       center of nuclear charge:    0.00000000    0.00000000   -0.50790525
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+ integral neglect threshold       :  0.18E-09
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+ RI-J AUXILIARY BASIS SET information:
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     39     37   def-SV(P)   [6s3p3d1f|8s3p3d1f]
+    h        2     10      5   def-SV(P)   [2s1p|4s2p]
+   ---------------------------------------------------------------------------
+   total:    3     59     47
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   21
+   total number of contracted shells         :   19
+   total number of cartesian basis functions :   53
+   total number of SCF-basis functions       :   47
+
+
+ symmetry group of the molecule :   c1 
+
+ the group has the following generators :
+   c1(z)
+
+    1 symmetry operations found
+
+ there are 1 real representations :   a   
+
+ maximum number of shells which are related by symmetry :  1
+
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     3
+ partition function    : becke
+ partition sharpness   :                     3
+  
+
+ biggest AO integral is expected to be     4.776656448
+
+          ------------------------
+          nuclear repulsion energy  :   9.30715477358    
+          ------------------------
+
+ 
+ ------------------------------------------------------------
+ DFT-D (empirical dispersive energy correction) switched on
+  cf. S. Grimme, J. Comp. Chem. 25, 1463-1473 (2004)
+  new parameters and C6ij from:
+      S. Grimme, J. Comp. Chem. 27, 1787-1799 (2006)
+  
+ flag (0th, 1st or 2nd deriv.)           0
+ new parameters used (C6ij=sqrt(C6i*C6j))
+  
+ 
+ global scaling parameter (s6)          1.050
+ exponent of damping function (d)      20.000
+  
+  atomic number, C_6 coefficients and vdW radii (atomic units)
+     8      12.1416943       2.3054659
+     1       2.4283389       1.7196508
+ 
+ --------------------------------------------------------------
+ nuclear repulsion energy                  =       9.307154774
+ empirical dispersive energy correction    =      -0.000034691
+ nuclear repulsion + dispersion correction =       9.307120083
+
+
+         -----------------
+         -S,T+V- integrals
+         -----------------
+
+ 1e-integrals will be neglected if expon. factor < 0.175893E-10
+ 
+   Difference densities algorithm switched on.
+   The maximal number of linear combinations of
+   difference densities is                    20 .
+
+ DIIS switched on: error vector is FDS-SDF
+ Max. Iterations for DIIS is     :   4
+ DIIS matrix (see manual) 
+    Scaling factor of diagonals  :  1.200
+    threshold for scaling factor :  0.000
+
+ scf convergence criterion : increment of total energy < .1000000D-06
+                  and increment of one-electron energy < .1000000D-03
+
+ MOs are in ASCII format !
+
+
+    mo occupation :
+   irrep   mo's   occupied
+    a       18        5
+ 
+ number of basis functions   :    18
+ number of occupied orbitals :     5
+ 
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : expanded
+ virtual MOs provided and orthogonalized by Cholesky decomposition
+
+ automatic virtual orbital shift switched on 
+      shift if e(lumo)-e(homo) < 0.10000000    
+
+  
+           ------------------------
+               RI-J - INFORMATION
+           ------------------------
+ 
+    +---------------- Multipole Accelerated RI-J ---------------+
+    -------------------------------------------------------------
+      Number of bins for density partition        :  8
+      Maximum multipole moment used               : 14
+      Multipole precision parameter               :  1.0000E-08
+      Threshold for moment summation              :  1.0000E-24
+      Minimum separation between boxes            :  0.0000E+00
+      Maximum allowed extent                      :  2.0000E+01
+    +-----------------------------------------------------------+
+ 
+ Extensions and centers of shell-pairs:
+  number of shells with a single center:       53
+  number of shells with double centers:         2
+ Contributions to RI integral batches: 
+  neglected integral batches:                         0
+  multipole/direct contribution:                      0
+  multipole/memory contribution:                     55
+ Memory core needed for (P|Q) and Cholesky      1 MByte
+ Memory core minimum needed except of (P|Q)     1 MByte
+ Total minimum memory core needed (sum)         1 MByte
+  
+ ****************************************
+ Memory allocated for RI-J     1 MByte
+ ****************************************
+                                            
+
+ DSCF restart information will be dumped onto file mos
+
+
+ Starting SCF iterations
+
+          Overall gridpoints after grid construction =          3534
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   1  -76.143984807101    -124.43866883     38.987563939    0.000D+00 0.175D-09
+                            Exc = -9.50366130895     Coul =  48.4912252482    
+                              N = 9.9990627195    
+                            current damping = 0.300
+ 
+          max. resid. norm for Fia-block=  2.533D-01 for orbital      4a         
+          max. resid. fock norm         =  1.255D+00 for orbital      8a         
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   2  -76.317816923608    -122.45254575     36.827608744    0.606D+00 0.116D-09
+                            Exc = -9.23701667338     Coul =  46.0646254173    
+                              N = 9.9994266250    
+                            current damping = 0.250
+ 
+          Norm of current diis error: 0.35141    
+          max. resid. norm for Fia-block=  8.477D-02 for orbital      3a         
+          max. resid. fock norm         =  9.865D-02 for orbital      6a         
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   3  -76.337678025158    -123.68680103     38.042002926    0.298D+00 0.956D-10
+                            Exc = -9.42550129823     Coul =  47.4675042245    
+                              N = 9.9992821723    
+                            current damping = 0.200
+ 
+          Norm of current diis error: 0.17638    
+          max. resid. norm for Fia-block=  2.821D-02 for orbital      4a         
+          max. resid. fock norm         =  2.849D-02 for orbital      4a         
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   4  -76.342530285717    -123.12678990     37.477139536    0.697D-01 0.857D-10
+                            Exc = -9.35327819426     Coul =  46.8304177307    
+                              N = 9.9993437762    
+                            current damping = 0.250
+ 
+          Norm of current diis error: 0.42158E-01
+          max. resid. norm for Fia-block=  5.371D-03 for orbital      2a         
+          max. resid. fock norm         =  5.449D-03 for orbital      2a         
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   5  -76.342755527926    -123.20998981     37.560114202    0.880D-02 0.815D-10
+                            Exc = -9.36433789949     Coul =  46.9244521016    
+                              N = 9.9993384399    
+                            current damping = 0.300
+ 
+          Norm of current diis error: 0.74103E-02
+          max. resid. norm for Fia-block=  9.470D-04 for orbital      3a         
+          max. resid. fock norm         =  9.470D-04 for orbital      3a         
+          mo-orthogonalization: Cholesky decomposition
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   6  -76.342763012440    -123.22622857     37.576345477    0.363D-03 0.774D-10
+                            Exc = -9.36656911000     Coul =  46.9429145870    
+                              N = 9.9993368247    
+                            current damping = 0.150
+ 
+          Norm of current diis error: 0.10639E-02
+          max. resid. norm for Fia-block=  1.611D-04 for orbital      2a         
+          max. resid. fock norm         =  1.703D-04 for orbital      6a         
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   7  -76.342763176485    -123.22847584     37.578592578    0.113D-03 0.750D-10
+                            Exc = -9.36690492665     Coul =  46.9454975049    
+                              N = 9.9993367121    
+                            current damping = 0.100
+ 
+          Norm of current diis error: 0.13715E-03
+          max. resid. norm for Fia-block=  2.147D-05 for orbital      3a         
+          max. resid. fock norm         =  2.610D-05 for orbital      4a         
+
+ ENERGY CONVERGED !
+
+          Overall gridpoints after grid construction =         13740
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   8  -76.343040873323    -123.22871994     37.578558985    0.893D-05 0.730D-10
+                            Exc = -9.36721448536     Coul =  46.9457734703    
+                              N = 9.9999983764    
+                            current damping = 0.150
+ 
+          Norm of current diis error: 0.15463E-04
+          max. resid. norm for Fia-block=  2.483D-06 for orbital      3a         
+          max. resid. fock norm         =  3.307D-06 for orbital      2a         
+
+ End of SCF iterations
+
+   convergence criteria satisfied after     8 iterations
+
+
+   *************************************************************************
+   ridft                                                                    
+   *************************************************************************
+
+
+                  ------------------------------------------ 
+                 |  total energy      =    -76.34304087332  |
+                  ------------------------------------------ 
+                 :  kinetic energy    =     75.98693877248  :
+                 :  potential energy  =   -152.32997964581  :
+                 :  virial theorem    =      1.99533550017  :
+                 :  wavefunction norm =      1.00000000000  :
+                  .......................................... 
+
+
+  : there is no data group $energy 
+
+
+  : $end is missing 
+
+
+ orbitals $scfmo  will be written to file mos
+
+    irrep                  1a          2a          3a          4a          5a   
+ eigenvalues H        -18.75051    -0.90852    -0.47815    -0.31010    -0.23515
+            eV        -510.2313    -24.7222    -13.0113     -8.4384     -6.3988
+ occupation              2.0000      2.0000      2.0000      2.0000      2.0000
+
+    irrep                  6a          7a          8a          9a         10a   
+ eigenvalues H          0.03388     0.11344     0.54374     0.63290     0.86085
+            eV           0.9219      3.0869     14.7960     17.2223     23.4250
+ 
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc           elec       ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+          10.000000     -10.000000      -0.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x       0.000000       0.000000       0.000000
+   y       0.000000      -0.000000      -0.000000
+   z      -5.079052       5.912083       0.833030
+ 
+   | dipole moment | =     0.8330 a.u. =     2.1174 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx       4.016539      -7.255314      -3.238776
+  yy       0.000000      -5.263831      -5.263831
+  zz       4.474951      -9.813367      -5.338416
+  xy       0.000000       0.000000       0.000000
+  xz       0.000000      -0.000000      -0.000000
+  yz       0.000000      -0.000000      -0.000000
+ 
+     1/3  trace=      -4.613674
+     anisotropy=       2.063359
+ 
+ ==============================================================================
+ 
+HOMO-LUMO Separation
+ HOMO         :   -0.23514986 H =     -6.39876 eV
+ LUMO         :    0.03388030 H =     +0.92193 eV
+ HOMO-LUMO gap:    0.26903016 H =     +7.32069 eV
+ 
+ ==============================================================================
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.18 seconds
+         total wall-time :   1.03 seconds
+    ------------------------------------------------------------------------
+
+   ****  ridft : all done  ****
+
+
+    2023-01-25 00:22:06.849 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/ridft/h2o_dftd3-bj_not_conv/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/h2o_dftd3-bj_not_conv/ref_output.json
new file mode 100644
index 0000000..23e2c17
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/h2o_dftd3-bj_not_conv/ref_output.json
@@ -0,0 +1,253 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "ScfOutput",
+  "@version": "1.3.0",
+  "dft": {
+    "@module": "turbomoleio.output.data",
+    "@class": "DFTData",
+    "@version": "1.3.0",
+    "functional": {
+      "@module": "turbomoleio.output.data",
+      "@class": "FunctionalData",
+      "@version": "1.3.0",
+      "msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+      "name": "b-p",
+      "func_type": "GGA",
+      "xcfun": null
+    },
+    "ri": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RiData",
+      "@version": "1.3.0",
+      "ricore": 500,
+      "marij": false,
+      "rij_memory": 1,
+      "rik": false
+    },
+    "spherical_gridsize": 3,
+    "gridpoints": 302,
+    "dispersion_correction": {
+      "@module": "turbomoleio.output.data",
+      "@class": "DispersionCorrectionData",
+      "@version": "1.3.0",
+      "correction": "D3-BJ",
+      "en_corr": -0.00045892
+    }
+  },
+  "scf": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfData",
+    "@version": "1.3.0",
+    "iterations": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfIterationData",
+      "@version": "1.3.0",
+      "energies": [
+        -76.144409036162,
+        -76.318241152674,
+        -76.338102254224
+      ],
+      "first_index": 1,
+      "n_steps": 3,
+      "dampings": [
+        0.3,
+        0.25,
+        0.2
+      ],
+      "converged": false
+    },
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-08,
+    "conv_one_e_en": 1e-05,
+    "virtual_orbital_shift_on": true,
+    "virtual_orbital_shift_limit": 0.1,
+    "orbital_characterization": "expanded",
+    "restart_file": "mos",
+    "n_occupied_orbitals": 5
+  },
+  "energies": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfEnergiesData",
+    "@version": "1.3.0",
+    "total_energy": -76.33810225422,
+    "kinetic_energy": 76.40312133994,
+    "potential_energy": -152.74122359417,
+    "virial_theorem": 2.0008517252,
+    "wavefunction_norm": 1.0,
+    "coulomb_energy": null,
+    "xc_energy": null,
+    "ts_energy": null,
+    "free_energy": null,
+    "sigma0_energy": null
+  },
+  "electrostatic": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ElectrostaticMomentsData",
+    "@version": "1.3.0",
+    "charge": -0.0,
+    "unrestricted_electrons": null,
+    "dipole_vector": [
+      0.0,
+      -0.0,
+      0.818775
+    ],
+    "dipole_norm": 0.8188,
+    "quadrupole_tensor": [
+      [
+        -3.296073,
+        -0.0,
+        0.0
+      ],
+      [
+        -0.0,
+        -5.2881,
+        0.0
+      ],
+      [
+        0.0,
+        0.0,
+        -5.356908
+      ]
+    ],
+    "quadrupole_trace": -13.941080999999999,
+    "quadrupole_anisotropy": 2.027307
+  },
+  "geometry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "GeometryData",
+    "@version": "1.3.0",
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.60378908
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.50790525
+    ],
+    "molecule": {
+      "@module": "pymatgen.core.structure",
+      "@class": "Molecule",
+      "charge": 0.0,
+      "spin_multiplicity": 1,
+      "sites": [
+        {
+          "name": "O",
+          "species": [
+            {
+              "element": "O",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.0,
+            0.0,
+            -0.38395982917561094
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.7499151287230262,
+            0.0,
+            0.19197991458780547
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -0.7499151287230262,
+            0.0,
+            0.19197991458780547
+          ],
+          "properties": {}
+        }
+      ]
+    }
+  },
+  "basis": {
+    "@module": "turbomoleio.output.data",
+    "@class": "BasisData",
+    "@version": "1.3.0",
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": 47
+  },
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:58.322000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:58.787000"
+    },
+    "cpu_time": 0.1,
+    "wall_time": 0.51
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "ridft"
+  },
+  "cosmo": null,
+  "spin": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SpinData",
+    "@version": "1.3.0",
+    "unrestricted": false,
+    "s2": null
+  },
+  "integral": {
+    "@module": "turbomoleio.output.data",
+    "@class": "IntegralData",
+    "@version": "1.3.0",
+    "integral_neglect_threshold": 1.8e-11,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "smearing": null,
+  "symmetry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SymmetryData",
+    "@version": "1.3.0",
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "periodicity": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/ridft/h2o_dftd3-bj_not_conv/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/h2o_dftd3-bj_not_conv/ref_parser.json
new file mode 100644
index 0000000..14ea0b8
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/h2o_dftd3-bj_not_conv/ref_parser.json
@@ -0,0 +1,200 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "ridft",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:58.322000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.60378908
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.50790525
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.0,
+        0.0,
+        -0.72557892
+      ],
+      [
+        1.41713421,
+        0.0,
+        0.36278946
+      ],
+      [
+        -1.41713421,
+        0.0,
+        0.36278946
+      ]
+    ],
+    "species": [
+      "o",
+      "h",
+      "h"
+    ],
+    "charges": [
+      8.0,
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": {
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": 47
+  },
+  "symmetry": {
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "cosmo_header": null,
+  "density_functional_data": {
+    "functional_msg": "B-P86 functional\n exchange:    LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)",
+    "functional_name": "b-p",
+    "functional_type": "GGA",
+    "xcfun": null,
+    "spherical_gridsize": 3,
+    "gridpoints": 302
+  },
+  "rij_info": {
+    "marij": false,
+    "rij_memory": 1,
+    "rik": false,
+    "ricore": 500
+  },
+  "dftd": {
+    "correction": "D3-BJ",
+    "en_corr": -0.00045892
+  },
+  "pre_scf_run": {
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-08,
+    "conv_one_e_en": 1e-05,
+    "virtual_orbital_shift_on": true,
+    "virtual_orbital_shift_limit": 0.1,
+    "orbital_characterization": "expanded",
+    "restart_file": "mos",
+    "n_occupied_orbitals": 5
+  },
+  "scf_iterations": {
+    "energies": [
+      -76.144409036162,
+      -76.318241152674,
+      -76.338102254224
+    ],
+    "first_index": 1,
+    "n_steps": 3,
+    "dampings": [
+      0.3,
+      0.25,
+      0.2
+    ],
+    "converged": false
+  },
+  "scf_energies": {
+    "total_energy": -76.33810225422,
+    "kinetic_energy": 76.40312133994,
+    "potential_energy": -152.74122359417,
+    "virial_theorem": 2.0008517252,
+    "wavefunction_norm": 1.0
+  },
+  "cosmo_results": null,
+  "electrostatic_moments": {
+    "unrestricted_electrons": null,
+    "charge": -0.0,
+    "dipole": {
+      "norm": 0.8188,
+      "moment": [
+        0.0,
+        -0.0,
+        0.818775
+      ]
+    },
+    "quadrupole": {
+      "trace": -13.941080999999999,
+      "anisotropy": 2.027307,
+      "moment": [
+        [
+          -3.296073,
+          -0.0,
+          0.0
+        ],
+        [
+          -0.0,
+          -5.2881,
+          0.0
+        ],
+        [
+          0.0,
+          0.0,
+          -5.356908
+        ]
+      ]
+    }
+  },
+  "timings": {
+    "cpu_time": 0.1,
+    "wall_time": 0.51,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:21:58.787000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": {
+    "integral_neglect_threshold": 1.8e-11,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/ridft/h2o_dftd3-bj_not_conv/ridft.log b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/h2o_dftd3-bj_not_conv/ridft.log
new file mode 100644
index 0000000..930114d
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/h2o_dftd3-bj_not_conv/ridft.log
@@ -0,0 +1,464 @@
+
+ ridft (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:21:58.322 
+
+
+
+                                  r i d f t
+
+                        DFT program with RI approximation 
+                                for coulomb part 
+
+
+
+
+                                                 
+                                 References:     
+                                                 
+          TURBOMOLE:                             
+              R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and
+              C. Koelmel
+              Electronic structure calculations on workstation
+              computers: the program system TURBOMOLE
+              Chem. Phys. Lett. 162: 165 (1989)
+          Density Functional:                              
+              O. Treutler and R. Ahlrichs                      
+              Efficient Molecular Numerical Integration Schemes
+              J. Chem. Phys. 102: 346 (1995)                   
+          Parallel Version:                                
+              Performance of parallel TURBOMOLE for Density    
+              Functional Calculations                          
+              M. v. Arnim and R. Ahlrichs                      
+              J. Comp. Chem. 19: 1746 (1998)                   
+          RI-J Method:                                     
+              Auxiliary Basis Sets to approximate Coulomb      
+              Potentials                                       
+              Chem. Phys. Lett. 240: 283 (1995)                
+              K. Eichkorn, O. Treutler, H. Oehm, M. Haeser     
+              and R. Ahlrichs                                  
+              Chem. Phys. Lett. 242: 652 (1995)                
+                                                           
+              Auxiliary Basis Sets for Main Row Atoms and their
+              Use to approximate Coulomb Potentials            
+              K. Eichkorn, F. Weigend, O. Treutler and         
+              R. Ahlrichs                                      
+              Theo. Chem. Acc. 97: 119 (1997)                   
+                                                           
+              Accurate Coulomb-fitting basis sets for H to Rn 
+              F. Weigend                                        
+              Phys. Chem. Chem. Phys. 8: 1057 (2006)            
+                                                           
+          Multipole accelerated RI-J (MARI-J):             
+              Fast evaluation of the Coulomb potential for     
+              electron densities using multipole accelerated   
+              resolution of identity approximation             
+              M. Sierka, A. Hogekamp and R. Ahlrichs           
+              J. Chem. Phys. 118: 9136 (2003)                  
+          RI-JK Method:                                     
+              A fully direct RI-HF algorithm: Implementation,
+              optimised auxiliary basis sets, demonstration of
+              accuracy and efficiency                         
+              F. Weigend                                      
+              Phys. Chem. Chem. Phys. 4: 4285 (2002)           
+          Two-component HF and DFT with spin-orbit coupling:  
+              Self-consistent treatment of spin-orbit         
+              interactions with efficient Hartree-Fock and    
+              density functional methods                      
+              M. K. Armbruster, F. Weigend, C. van Wüllen and 
+              W. Klopper                                      
+              Phys. Chem. Chem. Phys. 10: 1748 (2008)         
+          Two-component difference density and DIIS algorithm 
+              Efficient two-component self-consistent field   
+              procedures and gradients: implementation in     
+              TURBOMOLE and application to Au20-              
+              A. Baldes, F. Weigend                           
+              Mol. Phys. 111: 2617 (2013)                     
+          Relativistic all-electron 2c calculations           
+              An efficient implementation of two-component    
+              relativistic exact-decoupling methods for large 
+              molecules                                       
+              D. Peng, N. Middendorf, F. Weigend, M. Reiher   
+              J. Chem. Phys. 138: 184105 (2013)               
+          Finite nucleus model and SNSO approximation         
+              Efficient implementation of one- and two-       
+              component analytical energy gradients in exact  
+              two-component theory                            
+              Y. J. Franzke, N. Middendorf, F. Weigend        
+              J. Chem. Phys. 148: 104110 (2018)               
+          Grids for all-electron relativistic methods         
+              Error-consistent segmented contracted all-      
+              electron relativistic basis sets of double-     
+              and triple-zeta quality for NMR shielding       
+              constants                                       
+              Y. J. Franzke, R. Tress, T. M. Pazdera,         
+              F. Weigend                                      
+              Phys. Chem. Chem. Phys. 21: 166658 (2019)       
+          Seminumerical exchange algorithms                   
+              Seminumerical calculation of the Hartree-Fock   
+              exchange matirx: Application to two-component   
+              procedures and efficient evaluation of local    
+              hybrid functionsl                               
+               P. Plessow, F. Weigend,                        
+              J. Comput. Chem. 33: 810 (2012)                 
+          Improved seminumerical algorithms                   
+              C. Holzer,                                      
+              J. Chem. Phys. 153 (2020), 184115               
+                                         
+
+
+
+
+              +--------------------------------------------------+
+              |      general information about current run       |
+              +--------------------------------------------------+
+
+ 
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+ A DFT calculation using the RI-J approximation will be carried out.
+ Allocatable memory for RI due to $ricore (MB):                   500
+
+   *************************************************************************
+   ridft                                                                    
+   *************************************************************************
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.72557892    o      8.000     0
+          1.41713421    0.00000000    0.36278946    h      1.000     0
+         -1.41713421    0.00000000    0.36278946    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000   -0.60378908
+       center of nuclear charge:    0.00000000    0.00000000   -0.50790525
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+ integral neglect threshold       :  0.18E-10
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+ RI-J AUXILIARY BASIS SET information:
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     39     37   def-SV(P)   [6s3p3d1f|8s3p3d1f]
+    h        2     10      5   def-SV(P)   [2s1p|4s2p]
+   ---------------------------------------------------------------------------
+   total:    3     59     47
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   21
+   total number of contracted shells         :   19
+   total number of cartesian basis functions :   53
+   total number of SCF-basis functions       :   47
+
+
+ symmetry group of the molecule :   c1 
+
+ the group has the following generators :
+   c1(z)
+
+    1 symmetry operations found
+
+ there are 1 real representations :   a   
+
+ maximum number of shells which are related by symmetry :  1
+
+  
+           ------------------
+           density functional
+           ------------------
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     3
+ partition function    : becke
+ partition sharpness   :                     3
+  
+
+ biggest AO integral is expected to be     4.776656448
+
+          ------------------------
+          nuclear repulsion energy  :   9.30715477358    
+          ------------------------
+
+  _________________________________
+ |                                 |
+ |         DFTD3 V3.1 Rev 0        |
+ | S.Grimme, University Bonn       |
+ |            June  2014           |
+ |   see standalone version        |
+ |       dftd3 -h for options      |
+ |_________________________________|
+ 
+ Please cite DFT-D3 work done with this code as:
+ S. Grimme, J. Antony, S. Ehrlich and H. Krieg,
+ J. Chem. Phys, 132 (2010), 154104.
+ If used with BJ-damping cite also
+ S. Grimme, S. Ehrlich and L. Goerigk,
+ J. Comput. Chem. 32 (2011), 1456-1465
+ For DFT-D2 the reference is
+ S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799
+ 
+C6 coefficients used:
+                     2  C6 for element                      1
+Z=  1 CN= 0.912     C6(AA)=    3.03
+Z=  1 CN= 0.000     C6(AA)=    7.59
+                     3  C6 for element                      8
+Z=  8 CN= 0.000     C6(AA)=   15.51
+Z=  8 CN= 0.993     C6(AA)=   12.82
+Z=  8 CN= 1.989     C6(AA)=   10.37
+
+#           XYZ [au]              R0(AA) [Ang.]  CN          C6(AA)     C8(AA)   C10(AA) [au]
+  1   0.00000   0.00000  -0.72558   o   0.469  1.991        10.4       210.1      5194.4
+  2   1.41713   0.00000   0.36279   h   0.363  0.997         3.1        37.4       553.5
+  3  -1.41713   0.00000   0.36279   h   0.363  0.997         3.1        37.4       553.5
+
+molecular C6(AA) [au] =        44.52
+
+           DFT-D V3(BJ)
+ DF b-p                                               
+ parameters
+ s6       :    1.0000
+ s8       :    3.2822
+ a1       :    0.3946
+ a2       :    4.8516
+ k1-k3    :   16.0000    1.3333   -4.0000
+ 
+ Edisp /kcal,au:    -0.2880 -0.00045892
+
+ E6    /kcal :    -0.1313
+ E8    /kcal :    -0.1567
+ % E8        : 54.41
+ nuclear repulsion energy                  =       9.307154774
+  DFT-D3 Energy contribution               =      -0.000458920
+ nuclear repulsion + dispersion correction =       9.306695853
+
+
+         -----------------
+         -S,T+V- integrals
+         -----------------
+
+ 1e-integrals will be neglected if expon. factor < 0.175893E-11
+ 
+   Difference densities algorithm switched on.
+   The maximal number of linear combinations of
+   difference densities is                    20 .
+
+ DIIS switched on: error vector is FDS-SDF
+ Max. Iterations for DIIS is     :   4
+ DIIS matrix (see manual) 
+    Scaling factor of diagonals  :  1.200
+    threshold for scaling factor :  0.000
+
+ scf convergence criterion : increment of total energy < .1000000D-07
+                  and increment of one-electron energy < .1000000D-04
+
+ MOs are in ASCII format !
+
+
+    mo occupation :
+   irrep   mo's   occupied
+    a       18        5
+ 
+ number of basis functions   :    18
+ number of occupied orbitals :     5
+ 
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : expanded
+ virtual MOs provided and orthogonalized by Cholesky decomposition
+
+ automatic virtual orbital shift switched on 
+      shift if e(lumo)-e(homo) < 0.10000000    
+
+  
+           ------------------------
+               RI-J - INFORMATION
+           ------------------------
+ Contributions to RI integral batches: 
+  neglected integral batches:                     0
+  direct contribution:                            0
+  memory contribution:                    55
+ Memory core needed for (P|Q) and Cholesky      1 MByte
+ Memory core minimum needed except of (P|Q)     1 MByte
+ Total minimum memory core needed (sum)         1 MByte
+  
+ ****************************************
+ Memory allocated for RI-J     1 MByte
+ ****************************************
+                                            
+
+ DSCF restart information will be dumped onto file mos
+
+
+ Starting SCF iterations
+
+          Overall gridpoints after grid construction =          3534
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   1  -76.144409036162    -124.43866883     38.987563939    0.000D+00 0.175D-10
+                            Exc = -9.50366130895     Coul =  48.4912252482    
+                              N = 9.9990627195    
+                            current damping = 0.300
+ 
+          max. resid. norm for Fia-block=  2.533D-01 for orbital      4a         
+          max. resid. fock norm         =  1.255D+00 for orbital      8a         
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   2  -76.318241152674    -122.45254575     36.827608744    0.606D+00 0.116D-10
+                            Exc = -9.23701667338     Coul =  46.0646254173    
+                              N = 9.9994266250    
+                            current damping = 0.250
+ 
+          Norm of current diis error: 0.35141    
+          max. resid. norm for Fia-block=  8.477D-02 for orbital      3a         
+          max. resid. fock norm         =  9.865D-02 for orbital      6a         
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   3  -76.338102254224    -123.68680103     38.042002926    0.298D+00 0.956D-11
+                            Exc = -9.42550129824     Coul =  47.4675042246    
+                              N = 9.9992821723    
+                            current damping = 0.200
+ 
+          Norm of current diis error: 0.17638    
+          max. resid. norm for Fia-block=  2.821D-02 for orbital      4a         
+          max. resid. fock norm         =  2.849D-02 for orbital      4a         
+
+ End of SCF iterations
+
+   convergence criteria cannot be satisfied within     3 iterations !
+
+
+   *************************************************************************
+   ridft                                                                    
+   *************************************************************************
+
+
+                  ------------------------------------------ 
+                 |  total energy      =    -76.33810225422  |
+                  ------------------------------------------ 
+                 :  kinetic energy    =     76.40312133994  :
+                 :  potential energy  =   -152.74122359417  :
+                 :  virial theorem    =      2.00085172520  :
+                 :  wavefunction norm =      1.00000000000  :
+                  .......................................... 
+
+
+ ATTENTION : $energy will not be updated since 
+ this calculation did not converge (sob) 
+
+ A POSSIBLE REASON MAY BE THAT ...
+ - THE GEOMETRY IS FAR FROM BEING REASONABLE
+
+    irrep                  1a          2a          3a          4a          5a   
+ eigenvalues H        -18.75498    -0.90790    -0.47973    -0.30836    -0.23265
+            eV        -510.3530    -24.7053    -13.0543     -8.3910     -6.3308
+ occupation              2.0000      2.0000      2.0000      2.0000      2.0000
+
+    irrep                  6a          7a          8a          9a         10a   
+ eigenvalues H          0.04749     0.12637     0.55147     0.64030     0.87378
+            eV           1.2922      3.4388     15.0063     17.4236     23.7770
+ 
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc           elec       ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+          10.000000     -10.000000      -0.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x       0.000000       0.000000       0.000000
+   y       0.000000      -0.000000      -0.000000
+   z      -5.079052       5.897828       0.818775
+ 
+   | dipole moment | =     0.8188 a.u. =     2.0811 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx       4.016539      -7.312612      -3.296073
+  yy       0.000000      -5.288100      -5.288100
+  zz       4.474951      -9.831859      -5.356908
+  xy       0.000000      -0.000000      -0.000000
+  xz       0.000000       0.000000       0.000000
+  yz       0.000000       0.000000       0.000000
+ 
+     1/3  trace=      -4.647027
+     anisotropy=       2.027307
+ 
+ ==============================================================================
+ 
+HOMO-LUMO Separation
+ HOMO         :   -0.23264995 H =     -6.33073 eV
+ LUMO         :    0.04748770 H =     +1.29221 eV
+ HOMO-LUMO gap:    0.28013765 H =     +7.62294 eV
+ 
+ ==============================================================================
+
+ ATTENTION: ridft did not converge! 
+
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.10 seconds
+         total wall-time :   0.51 seconds
+    ------------------------------------------------------------------------
+
+   ****  ridft : all done  ****
+
+
+    2023-01-25 00:21:58.787 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/ridft/nh3_rijk_libxc_m06/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/nh3_rijk_libxc_m06/ref_output.json
new file mode 100644
index 0000000..739dd30
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/nh3_rijk_libxc_m06/ref_output.json
@@ -0,0 +1,274 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "ScfOutput",
+  "@version": "1.3.0",
+  "dft": {
+    "@module": "turbomoleio.output.data",
+    "@class": "DFTData",
+    "@version": "1.3.0",
+    "functional": {
+      "@module": "turbomoleio.output.data",
+      "@class": "FunctionalData",
+      "@version": "1.3.0",
+      "msg": "Name of XC-Functional: Minnesota M06 hybrid exchange functional\n HF exchange scaling factor =    0.27000\n [1] Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)",
+      "name": "m06",
+      "func_type": "MHYB",
+      "xcfun": null
+    },
+    "ri": {
+      "@module": "turbomoleio.output.data",
+      "@class": "RiData",
+      "@version": "1.3.0",
+      "ricore": 500,
+      "marij": false,
+      "rij_memory": 1,
+      "rik": true
+    },
+    "spherical_gridsize": 3,
+    "gridpoints": 302,
+    "dispersion_correction": null
+  },
+  "scf": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfData",
+    "@version": "1.3.0",
+    "iterations": {
+      "@module": "turbomoleio.output.data",
+      "@class": "ScfIterationData",
+      "@version": "1.3.0",
+      "energies": [
+        -56.284679298172,
+        -56.430416233621,
+        -56.451616450644,
+        -56.454045176285,
+        -56.454566001146,
+        -56.454586528094,
+        -56.454588600419,
+        -56.454588710087,
+        -56.453310865787
+      ],
+      "first_index": 1,
+      "n_steps": 9,
+      "dampings": [
+        0.3,
+        0.25,
+        0.2,
+        0.25,
+        0.3,
+        0.15,
+        0.1,
+        0.1,
+        0.1
+      ],
+      "converged": true
+    },
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": true,
+    "virtual_orbital_shift_limit": 0.1,
+    "orbital_characterization": "expanded",
+    "restart_file": "mos",
+    "n_occupied_orbitals": 5
+  },
+  "energies": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfEnergiesData",
+    "@version": "1.3.0",
+    "total_energy": -56.45331086579,
+    "kinetic_energy": 56.12047867503,
+    "potential_energy": -112.57378954082,
+    "virial_theorem": 1.99410429281,
+    "wavefunction_norm": 1.0,
+    "coulomb_energy": null,
+    "xc_energy": null,
+    "ts_energy": null,
+    "free_energy": null,
+    "sigma0_energy": null
+  },
+  "electrostatic": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ElectrostaticMomentsData",
+    "@version": "1.3.0",
+    "charge": -0.0,
+    "unrestricted_electrons": null,
+    "dipole_vector": [
+      0.0023,
+      -0.0,
+      -0.744021
+    ],
+    "dipole_norm": 0.744,
+    "quadrupole_tensor": [
+      [
+        -4.552874,
+        0.0,
+        0.001177
+      ],
+      [
+        0.0,
+        -4.554608,
+        0.0
+      ],
+      [
+        0.001177,
+        0.0,
+        -6.308538
+      ]
+    ],
+    "quadrupole_trace": -15.416018999999999,
+    "quadrupole_anisotropy": 1.754798
+  },
+  "geometry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "GeometryData",
+    "@version": "1.3.0",
+    "center_of_mass": [
+      -0.0,
+      0.0,
+      0.0
+    ],
+    "center_of_charge": [
+      -0.0,
+      0.0,
+      -0.08907541
+    ],
+    "molecule": {
+      "@module": "pymatgen.core.structure",
+      "@class": "Molecule",
+      "charge": 0.0,
+      "spin_multiplicity": 1,
+      "sites": [
+        {
+          "name": "N",
+          "species": [
+            {
+              "element": "N",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.0,
+            0.0,
+            0.06835414842221127
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.9293011495767791,
+            0.0,
+            -0.3166152662034489
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -0.46465057478838956,
+            0.8047984044784159,
+            -0.3166152662034489
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -0.46465057478838956,
+            -0.8047984044784159,
+            -0.3166152662034489
+          ],
+          "properties": {}
+        }
+      ]
+    }
+  },
+  "basis": {
+    "@module": "turbomoleio.output.data",
+    "@class": "BasisData",
+    "@version": "1.3.0",
+    "basis_per_specie": {
+      "n": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {
+      "n": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "number_scf_basis_func": 20,
+    "number_scf_aux_basis_func": 131
+  },
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:08.891000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:12.313000"
+    },
+    "cpu_time": 0.39,
+    "wall_time": 3.56
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "ridft"
+  },
+  "cosmo": null,
+  "spin": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SpinData",
+    "@version": "1.3.0",
+    "unrestricted": false,
+    "s2": null
+  },
+  "integral": {
+    "@module": "turbomoleio.output.data",
+    "@class": "IntegralData",
+    "@version": "1.3.0",
+    "integral_neglect_threshold": 1.6e-10,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "smearing": null,
+  "symmetry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SymmetryData",
+    "@version": "1.3.0",
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "periodicity": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/ridft/nh3_rijk_libxc_m06/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/nh3_rijk_libxc_m06/ref_parser.json
new file mode 100644
index 0000000..0d89976
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/nh3_rijk_libxc_m06/ref_parser.json
@@ -0,0 +1,217 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "ridft",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:08.891000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      -0.0,
+      0.0,
+      0.0
+    ],
+    "center_of_charge": [
+      -0.0,
+      0.0,
+      -0.08907541
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.0,
+        0.0,
+        0.12917062
+      ],
+      [
+        1.75612466,
+        0.0,
+        -0.59831614
+      ],
+      [
+        -0.87806233,
+        1.52084857,
+        -0.59831614
+      ],
+      [
+        -0.87806233,
+        -1.52084857,
+        -0.59831614
+      ]
+    ],
+    "species": [
+      "n",
+      "h",
+      "h",
+      "h"
+    ],
+    "charges": [
+      7.0,
+      1.0,
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": {
+    "basis_per_specie": {
+      "n": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {
+      "n": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "number_scf_basis_func": 20,
+    "number_scf_aux_basis_func": 131
+  },
+  "symmetry": {
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "cosmo_header": null,
+  "density_functional_data": {
+    "functional_msg": "Name of XC-Functional: Minnesota M06 hybrid exchange functional\n HF exchange scaling factor =    0.27000\n [1] Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)",
+    "functional_name": "m06",
+    "functional_type": "MHYB",
+    "xcfun": null,
+    "spherical_gridsize": 3,
+    "gridpoints": 302
+  },
+  "rij_info": {
+    "marij": false,
+    "rij_memory": 1,
+    "rik": true,
+    "ricore": 500
+  },
+  "dftd": null,
+  "pre_scf_run": {
+    "diis": true,
+    "diis_error_vect": "FDS-SDF",
+    "conv_tot_en": 1e-07,
+    "conv_one_e_en": 0.0001,
+    "virtual_orbital_shift_on": true,
+    "virtual_orbital_shift_limit": 0.1,
+    "orbital_characterization": "expanded",
+    "restart_file": "mos",
+    "n_occupied_orbitals": 5
+  },
+  "scf_iterations": {
+    "energies": [
+      -56.284679298172,
+      -56.430416233621,
+      -56.451616450644,
+      -56.454045176285,
+      -56.454566001146,
+      -56.454586528094,
+      -56.454588600419,
+      -56.454588710087,
+      -56.453310865787
+    ],
+    "first_index": 1,
+    "n_steps": 9,
+    "dampings": [
+      0.3,
+      0.25,
+      0.2,
+      0.25,
+      0.3,
+      0.15,
+      0.1,
+      0.1,
+      0.1
+    ],
+    "converged": true
+  },
+  "scf_energies": {
+    "total_energy": -56.45331086579,
+    "kinetic_energy": 56.12047867503,
+    "potential_energy": -112.57378954082,
+    "virial_theorem": 1.99410429281,
+    "wavefunction_norm": 1.0
+  },
+  "cosmo_results": null,
+  "electrostatic_moments": {
+    "unrestricted_electrons": null,
+    "charge": -0.0,
+    "dipole": {
+      "norm": 0.744,
+      "moment": [
+        0.0023,
+        -0.0,
+        -0.744021
+      ]
+    },
+    "quadrupole": {
+      "trace": -15.416018999999999,
+      "anisotropy": 1.754798,
+      "moment": [
+        [
+          -4.552874,
+          0.0,
+          0.001177
+        ],
+        [
+          0.0,
+          -4.554608,
+          0.0
+        ],
+        [
+          0.001177,
+          0.0,
+          -6.308538
+        ]
+      ]
+    }
+  },
+  "timings": {
+    "cpu_time": 0.39,
+    "wall_time": 3.56,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:12.313000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": {
+    "integral_neglect_threshold": 1.6e-10,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/ridft/nh3_rijk_libxc_m06/ridft.log b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/nh3_rijk_libxc_m06/ridft.log
new file mode 100644
index 0000000..85ed941
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/ridft/nh3_rijk_libxc_m06/ridft.log
@@ -0,0 +1,511 @@
+
+ ridft (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:22:08.891 
+
+
+
+                                  r i d f t
+
+                        DFT program with RI approximation 
+                                for coulomb part 
+
+
+
+
+                                                 
+                                 References:     
+                                                 
+          TURBOMOLE:                             
+              R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and
+              C. Koelmel
+              Electronic structure calculations on workstation
+              computers: the program system TURBOMOLE
+              Chem. Phys. Lett. 162: 165 (1989)
+          Density Functional:                              
+              O. Treutler and R. Ahlrichs                      
+              Efficient Molecular Numerical Integration Schemes
+              J. Chem. Phys. 102: 346 (1995)                   
+          Parallel Version:                                
+              Performance of parallel TURBOMOLE for Density    
+              Functional Calculations                          
+              M. v. Arnim and R. Ahlrichs                      
+              J. Comp. Chem. 19: 1746 (1998)                   
+          RI-J Method:                                     
+              Auxiliary Basis Sets to approximate Coulomb      
+              Potentials                                       
+              Chem. Phys. Lett. 240: 283 (1995)                
+              K. Eichkorn, O. Treutler, H. Oehm, M. Haeser     
+              and R. Ahlrichs                                  
+              Chem. Phys. Lett. 242: 652 (1995)                
+                                                           
+              Auxiliary Basis Sets for Main Row Atoms and their
+              Use to approximate Coulomb Potentials            
+              K. Eichkorn, F. Weigend, O. Treutler and         
+              R. Ahlrichs                                      
+              Theo. Chem. Acc. 97: 119 (1997)                   
+                                                           
+              Accurate Coulomb-fitting basis sets for H to Rn 
+              F. Weigend                                        
+              Phys. Chem. Chem. Phys. 8: 1057 (2006)            
+                                                           
+          Multipole accelerated RI-J (MARI-J):             
+              Fast evaluation of the Coulomb potential for     
+              electron densities using multipole accelerated   
+              resolution of identity approximation             
+              M. Sierka, A. Hogekamp and R. Ahlrichs           
+              J. Chem. Phys. 118: 9136 (2003)                  
+          RI-JK Method:                                     
+              A fully direct RI-HF algorithm: Implementation,
+              optimised auxiliary basis sets, demonstration of
+              accuracy and efficiency                         
+              F. Weigend                                      
+              Phys. Chem. Chem. Phys. 4: 4285 (2002)           
+          Two-component HF and DFT with spin-orbit coupling:  
+              Self-consistent treatment of spin-orbit         
+              interactions with efficient Hartree-Fock and    
+              density functional methods                      
+              M. K. Armbruster, F. Weigend, C. van Wüllen and 
+              W. Klopper                                      
+              Phys. Chem. Chem. Phys. 10: 1748 (2008)         
+          Two-component difference density and DIIS algorithm 
+              Efficient two-component self-consistent field   
+              procedures and gradients: implementation in     
+              TURBOMOLE and application to Au20-              
+              A. Baldes, F. Weigend                           
+              Mol. Phys. 111: 2617 (2013)                     
+          Relativistic all-electron 2c calculations           
+              An efficient implementation of two-component    
+              relativistic exact-decoupling methods for large 
+              molecules                                       
+              D. Peng, N. Middendorf, F. Weigend, M. Reiher   
+              J. Chem. Phys. 138: 184105 (2013)               
+          Finite nucleus model and SNSO approximation         
+              Efficient implementation of one- and two-       
+              component analytical energy gradients in exact  
+              two-component theory                            
+              Y. J. Franzke, N. Middendorf, F. Weigend        
+              J. Chem. Phys. 148: 104110 (2018)               
+          Grids for all-electron relativistic methods         
+              Error-consistent segmented contracted all-      
+              electron relativistic basis sets of double-     
+              and triple-zeta quality for NMR shielding       
+              constants                                       
+              Y. J. Franzke, R. Tress, T. M. Pazdera,         
+              F. Weigend                                      
+              Phys. Chem. Chem. Phys. 21: 166658 (2019)       
+          Seminumerical exchange algorithms                   
+              Seminumerical calculation of the Hartree-Fock   
+              exchange matirx: Application to two-component   
+              procedures and efficient evaluation of local    
+              hybrid functionsl                               
+               P. Plessow, F. Weigend,                        
+              J. Comput. Chem. 33: 810 (2012)                 
+          Improved seminumerical algorithms                   
+              C. Holzer,                                      
+              J. Chem. Phys. 153 (2020), 184115               
+                                         
+
+
+
+
+              +--------------------------------------------------+
+              |      general information about current run       |
+              +--------------------------------------------------+
+
+ 
+ Libxc version: 5.1.4
+ S. Lehtola, C. Steigemann, M.J.T. Oliveira, and M.A.L. Marques, Software X 7, 1 (2018)
+ M.A.L. Marques, M.J.T. Oliveira, and T. Burnus, Comput. Phys. Commun. 183, 2272 (2012)
+ TURBOMOLE integration by Christof Holzer
+
+ Name of XC-Functional: Minnesota M06 hybrid exchange functional
+ HF exchange scaling factor =    0.27000
+ [1] Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)
+ A Hybrid-DFT calculation using the RI-JK approximation will be carried out.
+ Allocatable memory for RI due to $ricore (MB):                   500
+
+   *************************************************************************
+   ridft                                                                    
+   *************************************************************************
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000    0.12917062    n      7.000     0
+          1.75612466    0.00000000   -0.59831614    h      1.000     0
+         -0.87806233    1.52084857   -0.59831614    h      1.000     0
+         -0.87806233   -1.52084857   -0.59831614    h      1.000     0
+ 
+       center of nuclear mass  :   -0.00000000    0.00000000    0.00000000
+       center of nuclear charge:   -0.00000000    0.00000000   -0.08907541
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    n        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        3      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    4     36     20
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   12
+   total number of cartesian basis functions :   21
+   total number of SCF-basis functions       :   20
+
+
+ integral neglect threshold       :  0.16E-09
+ integral storage threshold THIZE :  0.10E-04
+ integral storage threshold THIME :         5
+
+ RI-JK AUXILIARY BASIS SET information:
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    n        1     97     77   def-SV(P)   [10s8p4d2f1g|14s10p6d2f1g]
+    h        3     20     18   def-SV(P)   [2s2p2d|4s2p2d]
+   ---------------------------------------------------------------------------
+   total:    4    157    131
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   41
+   total number of contracted shells         :   43
+   total number of cartesian basis functions :  153
+   total number of SCF-basis functions       :  131
+
+
+ symmetry group of the molecule :   c1 
+
+ the group has the following generators :
+   c1(z)
+
+    1 symmetry operations found
+
+ there are 1 real representations :   a   
+
+ maximum number of shells which are related by symmetry :  1
+
+  
+           ------------------
+           density functional
+           ------------------
+ Name of XC-Functional: Minnesota M06 hybrid exchange functional
+ HF exchange scaling factor =    0.27000
+ [1] Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)
+
+ iterations will be done with small grid
+  
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize    :                     3
+    i.e. gridpoints    :                   302
+ value for diffuse not defined
+ radial integration    : Chebyshev 2nd kind (scaling 3)
+ radial gridsize       :                     3
+ integration cells     :                     4
+ partition function    : becke
+ partition sharpness   :                     3
+  
+
+ biggest AO integral is expected to be     4.152585025
+
+          ------------------------
+          nuclear repulsion energy  :   12.0340111163    
+          ------------------------
+
+
+         -----------------
+         -S,T+V- integrals
+         -----------------
+
+ 1e-integrals will be neglected if expon. factor < 0.159141E-10
+ 
+   Difference densities algorithm switched on.
+   The maximal number of linear combinations of
+   difference densities is                    20 .
+
+ DIIS switched on: error vector is FDS-SDF
+ Max. Iterations for DIIS is     :   4
+ DIIS matrix (see manual) 
+    Scaling factor of diagonals  :  1.200
+    threshold for scaling factor :  0.000
+
+ scf convergence criterion : increment of total energy < .1000000D-06
+                  and increment of one-electron energy < .1000000D-03
+
+ MOs are in ASCII format !
+
+
+    mo occupation :
+   irrep   mo's   occupied
+    a       20        5
+ 
+ number of basis functions   :    20
+ number of occupied orbitals :     5
+ 
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : expanded
+ virtual MOs provided and orthogonalized by Cholesky decomposition
+
+ automatic virtual orbital shift switched on 
+      shift if e(lumo)-e(homo) < 0.10000000    
+
+  
+           ------------------------
+               RI-JK - INFORMATION
+           ------------------------
+ Contributions to RI integral batches: 
+  neglected integral batches:                     0
+  direct contribution:                            0
+  memory contribution:                    78
+ Memory core needed for (P|Q) and Cholesky      1 MByte
+ Memory core minimum needed except of (P|Q)     1 MByte
+ Total minimum memory core needed (sum)         1 MByte
+  
+ ****************************************
+ Memory allocated for RI-J     1 MByte
+ ****************************************
+                                            
+ total memory allocated for calculation of  (Q|P)**(-1/2) :    1 MiB
+
+  forming (P|Q)**(-1/2) 
+ eigenvalues of original matrix 
+ smallest =0.8893736118121E-06  largest = 11.98330425382    
+  The symmetry information takes                      1  MB
+
+ DSCF restart information will be dumped onto file mos
+
+
+ Starting SCF iterations
+
+          Overall gridpoints after grid construction =          4369
+ 
+ BLOCKING OF MOS FOR RI-K
+ 
+ 
+ occupied MOs partitioned into blocks of maximum length 5
+ this requires 1 MiB core memory.
+ 
+            MULTIPLE PASS Statistics 
+ ----------------------------------------------------
+  pass       irrep     lambda      batch : MO  to  MO
+ ----------------------------------------------------
+   1       1  ->  1    1  ->  5             1  ->   5
+
+
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   1  -56.284679298172    -100.05712582     31.738435409    0.000D+00 0.159D-09
+                            Exc = -5.91410198974     Coul =  39.7140156329    
+                           RI-K = -2.06147823388    
+                              N = 9.9991073352    
+                            current damping = 0.300
+ 
+          max. resid. norm for Fia-block=  2.240D-01 for orbital      1a         
+          max. resid. fock norm         =  1.066D+00 for orbital     14a         
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   2  -56.430416233621    -99.544641050     31.080213700    0.446D+00 0.102D-09
+                            Exc = -5.88095208146     Coul =  39.0144952264    
+                           RI-K = -2.05332944467    
+                              N = 9.9992788992    
+                            current damping = 0.250
+ 
+          Norm of current diis error: 0.28309    
+          max. resid. norm for Fia-block=  7.396D-02 for orbital      2a         
+          max. resid. fock norm         =  7.967D-02 for orbital      6a         
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   3  -56.451616450644    -99.982172908     31.496545341    0.173D+00 0.779D-10
+                            Exc = -5.94454156826     Coul =  39.5174844623    
+                           RI-K = -2.07639755307    
+                              N = 9.9993813515    
+                            current damping = 0.200
+ 
+          Norm of current diis error: 0.97163E-01
+          max. resid. norm for Fia-block=  2.597D-02 for orbital      5a         
+          max. resid. fock norm         =  2.602D-02 for orbital      5a         
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   4  -56.454045176285    -99.679200153     31.191143860    0.102D+00 0.702D-10
+                            Exc = -5.92091154888     Coul =  39.1806832044    
+                           RI-K = -2.06862779531    
+                              N = 9.9994060418    
+                            current damping = 0.250
+ 
+          Norm of current diis error: 0.57257E-01
+          max. resid. norm for Fia-block=  8.027D-03 for orbital      2a         
+          max. resid. fock norm         =  8.038D-03 for orbital      2a         
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   5  -56.454566001146    -99.793102061     31.304524944    0.115D-01 0.669D-10
+                            Exc = -5.93323844566     Coul =  39.3105767433    
+                           RI-K = -2.07281335358    
+                              N = 9.9994111853    
+                            current damping = 0.300
+ 
+          Norm of current diis error: 0.93117E-02
+          max. resid. norm for Fia-block=  1.621D-03 for orbital      2a         
+          max. resid. fock norm         =  1.675D-03 for orbital      2a         
+          mo-orthogonalization: Cholesky decomposition
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   6  -56.454586528094    -99.806926722     31.318329077    0.135D-02 0.635D-10
+                            Exc = -5.93487429536     Coul =  39.3265632635    
+                           RI-K = -2.07335989084    
+                              N = 9.9994127910    
+                            current damping = 0.150
+ 
+          Norm of current diis error: 0.24698E-02
+          max. resid. norm for Fia-block=  4.716D-04 for orbital      5a         
+          max. resid. fock norm         =  5.831D-04 for orbital      6a         
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   7  -56.454588600419    -99.810081649     31.321481932    0.193D-03 0.603D-10
+                            Exc = -5.93527656058     Coul =  39.3302499123    
+                           RI-K = -2.07349141957    
+                              N = 9.9994133398    
+                            current damping = 0.100
+ 
+          Norm of current diis error: 0.51657E-03
+          max. resid. norm for Fia-block=  1.206D-04 for orbital      5a         
+          max. resid. fock norm         =  1.422D-04 for orbital      6a         
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   8  -56.454588710087    -99.810732292     31.322132466    0.316D-04 0.579D-10
+                            Exc = -5.93535661516     Coul =  39.3310062434    
+                           RI-K = -2.07351716231    
+                              N = 9.9994134576    
+                            current damping = 0.100
+ 
+          Norm of current diis error: 0.86864E-04
+          max. resid. norm for Fia-block=  2.232D-05 for orbital      5a         
+          max. resid. fock norm         =  2.613D-05 for orbital      6a         
+
+ ENERGY CONVERGED !
+
+          Overall gridpoints after grid construction =         17370
+
+ ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
+   9  -56.453310865787    -99.810841373     31.323519391    0.182D-05 0.564D-10
+                            Exc = -5.93409148531     Coul =  39.3311320720    
+                           RI-K = -2.07352119613    
+                              N = 9.9999978195    
+                            current damping = 0.100
+ 
+          Norm of current diis error: 0.10593E-04
+          max. resid. norm for Fia-block=  3.569D-06 for orbital      5a         
+          max. resid. fock norm         =  3.639D-06 for orbital      6a         
+
+ End of SCF iterations
+
+   convergence criteria satisfied after     9 iterations
+
+
+   *************************************************************************
+   ridft                                                                    
+   *************************************************************************
+
+
+                  ------------------------------------------ 
+                 |  total energy      =    -56.45331086579  |
+                  ------------------------------------------ 
+                 :  kinetic energy    =     56.12047867503  :
+                 :  potential energy  =   -112.57378954082  :
+                 :  virial theorem    =      1.99410429281  :
+                 :  wavefunction norm =      1.00000000000  :
+                  .......................................... 
+
+
+  : there is no data group $energy 
+
+
+  : $end is missing 
+
+
+ orbitals $scfmo  will be written to file mos
+
+    irrep                  1a          2a          3a          4a          5a   
+ eigenvalues H        -14.35464    -0.85633    -0.46732    -0.46629    -0.26475
+            eV        -390.6127    -23.3022    -12.7164    -12.6885     -7.2041
+ occupation              2.0000      2.0000      2.0000      2.0000      2.0000
+
+    irrep                  6a          7a          8a          9a         10a   
+ eigenvalues H          0.05381     0.13105     0.13107     0.53050     0.53121
+            eV           1.4644      3.5660      3.5666     14.4357     14.4551
+ 
+ 
+ 
+ 
+ ==============================================================================
+                           electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments:    0.00000   0.00000   0.00000
+
+ 
+              nuc           elec       ->  total
+ ------------------------------------------------------------------------------
+                          charge      
+ ------------------------------------------------------------------------------
+          10.000000     -10.000000      -0.000000
+ 
+ ------------------------------------------------------------------------------
+                       dipole moment  
+ ------------------------------------------------------------------------------
+   x      -0.000000       0.002300       0.002300
+   y       0.000000      -0.000000      -0.000000
+   z      -0.890754       0.146733      -0.744021
+ 
+   | dipole moment | =     0.7440 a.u. =     1.8911 debye 
+ 
+ ------------------------------------------------------------------------------
+                     quadrupole moment
+ ------------------------------------------------------------------------------
+  xx       4.625961      -9.178835      -4.552874
+  yy       4.625961      -9.180569      -4.554608
+  zz       1.190742      -7.499280      -6.308538
+  xy       0.000000       0.000000       0.000000
+  xz       0.000000       0.001177       0.001177
+  yz       0.000000       0.000000       0.000000
+ 
+     1/3  trace=      -5.138673
+     anisotropy=       1.754798
+ 
+ ==============================================================================
+ 
+HOMO-LUMO Separation
+ HOMO         :   -0.26474503 H =     -7.20408 eV
+ LUMO         :    0.05381355 H =     +1.46434 eV
+ HOMO-LUMO gap:    0.31855857 H =     +8.66842 eV
+ 
+ ==============================================================================
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.39 seconds
+         total wall-time :   3.56 seconds
+    ------------------------------------------------------------------------
+
+   ****  ridft : all done  ****
+
+
+    2023-01-25 00:22:12.313 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/rimp2/h2o_std_mp2/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/rimp2/h2o_std_mp2/ref_output.json
new file mode 100644
index 0000000..2022e09
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/rimp2/h2o_std_mp2/ref_output.json
@@ -0,0 +1,129 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "MP2Output",
+  "@version": "1.3.0",
+  "info": null,
+  "results": {
+    "@module": "turbomoleio.output.data",
+    "@class": "MP2Results",
+    "@version": "1.3.0",
+    "energy": -76.1252418683
+  },
+  "geometry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "GeometryData",
+    "@version": "1.3.0",
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.60378908
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.50790525
+    ],
+    "molecule": {
+      "@module": "pymatgen.core.structure",
+      "@class": "Molecule",
+      "charge": 0.0,
+      "spin_multiplicity": 1,
+      "sites": [
+        {
+          "name": "O",
+          "species": [
+            {
+              "element": "O",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.0,
+            0.0,
+            -0.38395982917561094
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.7499151287230262,
+            0.0,
+            0.19197991458780547
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -0.7499151287230262,
+            0.0,
+            0.19197991458780547
+          ],
+          "properties": {}
+        }
+      ]
+    }
+  },
+  "basis": {
+    "@module": "turbomoleio.output.data",
+    "@class": "BasisData",
+    "@version": "1.3.0",
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": null
+  },
+  "symmetry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SymmetryData",
+    "@version": "1.3.0",
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "cosmo": null,
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:17.312000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:23.137000"
+    },
+    "cpu_time": 0.37,
+    "wall_time": 5.89
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "ricc2"
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/rimp2/h2o_std_mp2/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/rimp2/h2o_std_mp2/ref_parser.json
new file mode 100644
index 0000000..77687fa
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/rimp2/h2o_std_mp2/ref_parser.json
@@ -0,0 +1,155 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "ricc2",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:17.312000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      0.0,
+      0.0,
+      -0.60378908
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      -0.50790525
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.0,
+        0.0,
+        -0.72557892
+      ],
+      [
+        1.41713421,
+        0.0,
+        0.36278946
+      ],
+      [
+        -1.41713421,
+        0.0,
+        0.36278946
+      ]
+    ],
+    "species": [
+      "o",
+      "h",
+      "h"
+    ],
+    "charges": [
+      8.0,
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": {
+    "basis_per_specie": {
+      "o": "def-SV(P)",
+      "h": "def-SV(P)"
+    },
+    "aux_basis_per_specie": {},
+    "number_scf_basis_func": 18,
+    "number_scf_aux_basis_func": null
+  },
+  "symmetry": {
+    "symbol": "c1",
+    "n_reps": 1,
+    "reps": [
+      "a"
+    ]
+  },
+  "cosmo_header": null,
+  "density_functional_data": null,
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": null,
+  "scf_iterations": null,
+  "scf_energies": null,
+  "cosmo_results": null,
+  "electrostatic_moments": null,
+  "timings": {
+    "cpu_time": 0.37,
+    "wall_time": 5.89,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:23.137000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": {
+    "integral_neglect_threshold": 1e-08,
+    "thize": 1e-05,
+    "thime": 5
+  },
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": {
+    "gradients": [
+      [
+        0.0,
+        8.110119e-14,
+        0.02753525
+      ],
+      [
+        -0.02103091,
+        -3.793611e-14,
+        -0.01376763
+      ],
+      [
+        0.02103091,
+        -4.316508e-14,
+        -0.01376763
+      ]
+    ],
+    "dielectric": [
+      [
+        0.0,
+        0.0,
+        0.0
+      ],
+      [
+        0.0,
+        0.0,
+        0.0
+      ],
+      [
+        0.0,
+        0.0,
+        0.0
+      ]
+    ]
+  },
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": -76.1252418683
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/rimp2/h2o_std_mp2/rimp2.log b/turbomoleio/testfiles/outputs/TM_v7.6/rimp2/h2o_std_mp2/rimp2.log
new file mode 100644
index 0000000..98fc7ee
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/rimp2/h2o_std_mp2/rimp2.log
@@ -0,0 +1,561 @@
+
+ ricc2 (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:22:17.312 
+
+
+
+                              R I C C 2 - PROGRAM
+
+                          the quantum chemistry groups
+                             at the universities in
+                               Karlsruhe & Bochum
+                                   Germany
+
+
+
+   *-----------------------------------------------------------------------*
+   |                     program will use  1 thread(s)                     |
+   *-----------------------------------------------------------------------*
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.72557892    o      8.000     0
+          1.41713421    0.00000000    0.36278946    h      1.000     0
+         -1.41713421    0.00000000    0.36278946    h      1.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000   -0.60378908
+       center of nuclear charge:    0.00000000    0.00000000   -0.50790525
+
+   *************************************************************************
+   ridft_rimp2                                                              
+   *************************************************************************
+
+
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    3     32     18
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   16
+   total number of contracted shells         :   10
+   total number of cartesian basis functions :   19
+   total number of SCF-basis functions       :   18
+
+
+ symmetry group of the molecule :   c1 
+
+ the group has the following generators :
+   c1(z)
+
+    1 symmetry operations found
+
+ there are 1 real representations :   a   
+
+
+   =========================================================================
+
+     running in rimp2 compatibility mode
+
+
+     restricted closed shell calculation for the wavefunction models:
+               MP2        - Second Order Moeller Plesset PT
+
+
+     global parameters for ricc2 program:
+
+        hard restart (reuse of interm.) :  disabled
+        soft restart (reuse of vectors) :  disabled
+        threshold for vector function   :    0.100000E-05
+        convergence threshold energy    :    0.100000E-06
+        linear dependence threshold     :    0.100000E-13
+        global print level              :      1
+        maximum number of iterations    :   200
+        maximum number DIIS vectors     :    10
+        max. dim. of reduced space      :   100
+        core memory limit (MB)          :   500
+
+
+     this is a ground state geometry optimization run at the MP2 level
+
+     Scratch Directory : 
+
+
+   =========================================================================
+
+    der. integral neglect threshold  :  0.10E-07
+    integral neglect threshold       :  0.18E-09
+    integral storage threshold THIZE :  0.10E-04
+    integral storage threshold THIME :         5
+
+
+                  +---------------------------------------------+
+                  | RI-SCF/CPHF auxiliary basis set information |
+                  +---------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     97     77   def-SV(P)   [10s8p4d2f1g|14s10p6d2f1g]
+    h        2     20     18   def-SV(P)   [2s2p2d|4s2p2d]
+   ---------------------------------------------------------------------------
+   total:    3    137    113
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   41
+   total number of contracted shells         :   37
+   total number of cartesian basis functions :  133
+   total number of SCF-basis functions       :  113
+
+
+                  +------------------------------------------+
+                  |     Auxiliary basis set information      |
+                  +------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    o        1     72     48   def-SV(P)   [6s5p4d1f|8s6p5d3f]
+    h        2     23     14   def-SV(P)   [3s2p1d|4s3p2d]
+   ---------------------------------------------------------------------------
+   total:    3    118     76
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   31
+   total number of contracted shells         :   28
+   total number of cartesian basis functions :   85
+   total number of SCF-basis functions       :   76
+
+
+ maximum number of shells which are related by symmetry :  1
+
+
+ The symmetry information takes   1 MB
+
+*---------------------------------------------------------------------*
+|               simplified C1 algorithm will be applied               |
+*---------------------------------------------------------------------*
+  MOs are in ASCII format !
+
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+ time elapsed for calculating density matrices :   0.001 sec
+
+
+
+              +--------------------------------------------+
+              | list of orbitals that will be kept frozen: |
+              +--------------------------------------------+
+              |   irrep   index      energy     occ/vir    |
+              +--------------------------------------------+
+              |   a         1      -20.5401     occupied   |
+              +--------------------------------------------+
+
+
+
+   Molecular Orbital Statistic:
+   ============================
+
+   -----------------------------
+   orbitals in total:
+   -----------------------------
+    frozen occupied :      1
+    active occupied :      4
+    active virtual  :     13
+    frozen virtual  :      0
+    all together    :     18
+   -----------------------------
+
+
+     time in riccmos       cpu:  0.00 sec    wall:  0.11 sec    ratio:  0.0
+
+     total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB
+
+
+     calculation of (P|Q) ...
+     time in lp2sym        cpu:  0.00 sec    wall:  0.00 sec    ratio:  0.0
+
+
+     calculation of the Cholesky decomposition of (P|Q)**(-1) ...
+     time in invmetri      cpu:  0.00 sec    wall:  0.05 sec    ratio:  0.1
+
+   threshold for RMS(d[D]) in SCF was     :  0.10E-06
+   integral neglect threshold             :  0.18E-09
+   derivative integral neglect threshold  :  0.10E-07
+
+
+ setting up bound for integral derivative estimation
+
+ increment for numerical differentiation : 0.00050000
+
+   =========================================================================
+
+     Energy of reference wave function is   -75.9382746049200
+     Maximum orbital residual is           0.4980137546745E-05
+
+
+     Number of symmetry-nonredundant auxiliary basis functions:       76
+
+     Block lengths for integral files:
+        frozen occupied (BOI):        1 MiB
+        active occupied (BJI):        1 MiB
+        active virtual  (BAI):        1 MiB
+        frozen virtual  (BGI):        0 MiB
+               general  (BTI):        1 MiB
+
+   =========================================================================
+
+
+
+      A RI-SCF based gradient calculation will be done.
+      A "jkbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF.
+
+      The semi-canonical algorithm will be used for densities
+
+
+                    ========   CC DENSITY MODULE   ========
+
+                      current wave-function model: MP2     
+
+  calculating CC ground state density
+
+   a semicanonical algorithm will be used when possible
+
+    density nr.      cpu/min        wall/min    L     R
+   ------------------------------------------------------
+         1             0.00            0.00    L0     R0  
+   ------------------------------------------------------
+     time in cc_1den       cpu:  0.01 sec    wall:  0.17 sec    ratio:  0.1
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : scfconv=7
+
+   EMP2            :      -76.125241868255
+   EMP2 from traces:      -76.125241868255
+   Delta           :        0.000000000000
+
+   --------------------------------------------------------------------------
+
+        Solving RI-CPHF equations using a "jkbas" type auxiliary basis
+
+
+ ======== LINEAR CC RESPONSE SOLVER ========
+
+    threshold for convergence: 1.00E-05
+    maximum number of simultaneous Jacobi matrix transformations:  1
+                                                
+     summary of start vectors generation:
+     -------------------------------------------
+     type of solution vectors      : l0o
+     symmetry                      : a  
+     number of vectors requested   :     1
+     number of vectors generated   :     1
+     -------------------------------------------
+                                                
+
+    Iter  #Vectors  time (min)    max. residual 
+    --------------------------------------------
+      1       1         0.01     0.16E+00  (  1)
+      2       1         0.01     0.41E-01  (  1)
+      3       1         0.01     0.77E-02  (  1)
+      4       1         0.01     0.13E-02  (  1)
+      5       1         0.01     0.29E-03  (  1)
+      6       1         0.01     0.47E-04  (  1)
+      7       1         0.01     0.88E-05  (  1)
+    --------------------------------------------
+    converged in  7 iterations
+
+         Total time          0.05 minutes
+
+
+ ===========================================
+
+
+   --------------------------------------------------------------------------
+
+ 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11
+
+ 
+
+     +--------------------------------------------------------------------+
+     | MP2 unrelaxed natural orbital occupation numbers                   |
+     +--------------------------------------------------------------------+
+     | natural orb.  |  occupation numbers                                |
+     +---------------+----------------------------------------------------+
+     | a             |                                                    |
+     |     1 -     5 |     2.0000    1.9871    1.9756    1.9727    1.9717 |
+     |     6 -    10 |     0.0227    0.0210    0.0173    0.0107    0.0047 |
+     |    11 -    14 |     0.0043    0.0035    0.0034    0.0033           |
+     +---------------+----------------------------------------------------+
+      natural orbitals with occ <   0.10E-02 are not shown
+
+      Maximum change in occupation number:
+        occupied         :    -1.41 % (    5 a    )
+        virtual          :     1.14 % (    6 a    )
+ 
+
+     +--------------------------------------------------------------------+
+     | MP2 relaxed   natural orbital occupation numbers                   |
+     +--------------------------------------------------------------------+
+     | natural orb.  |  occupation numbers                                |
+     +---------------+----------------------------------------------------+
+     | a             |                                                    |
+     |     1 -     5 |     2.0000    1.9871    1.9756    1.9729    1.9720 |
+     |     6 -    10 |     0.0227    0.0210    0.0172    0.0107    0.0047 |
+     |    11 -    14 |     0.0043    0.0035    0.0034    0.0033           |
+     +---------------+----------------------------------------------------+
+      natural orbitals with occ <   0.10E-02 are not shown
+
+      Maximum change in occupation number:
+        occupied         :    -1.40 % (    5 a    )
+        virtual          :     1.13 % (    6 a    )
+
+
+ **************************************************************
+ *                                                            *
+ *<<<<<<<<<<  GROUND STATE FIRST-ORDER PROPERTIES  >>>>>>>>>>>*
+ *                                                            *
+ **************************************************************
+
+
+        ------------------------------------------------
+            Method          :  MP2     
+            Total Energy    :    -76.1252418683
+        ------------------------------------------------
+
+
+        ------------------------------------------------
+                      moments of inertia 
+                2.121      4.049      6.169  in a.u.
+
+                   rotational constants 
+             28.38596   14.86944    9.75793  in cm**(-1)
+        ------------------------------------------------
+
+
+  NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and
+        are only correct through first order in the fluctuation potential!
+
+ +===========================================================================+
+ | OPERATOR         | EXPECTAT. VALUE  | ELECTRONIC CONT. | NUCLEAR CONTRIB. |
+ +==================+==================+==================+==================+
+ |                  |                  |                  |                  |
+ | xdiplen  (unrel) |      0.00000000  |      0.00000000  |      0.00000000  | 
+ | xdiplen  (relax) |      0.00000000  |      0.00000000  |      0.00000000  | 
+ |                  |                  |                  |                  |
+ | ydiplen  (unrel) |     -0.00000000  |     -0.00000000  |      0.00000000  | 
+ | ydiplen  (relax) |     -0.00000000  |     -0.00000000  |      0.00000000  | 
+ |                  |                  |                  |                  |
+ | zdiplen  (unrel) |      0.88533481  |      5.96438727  |     -5.07905247  | 
+ | zdiplen  (relax) |      0.88126361  |      5.96031608  |     -5.07905247  | 
+ |                  |                  |                  |                  |
+ | xxqudlen (unrel) |     -3.18196295  |     -7.19850168  |      4.01653873  | 
+ | xxqudlen (relax) |     -3.21009242  |     -7.22663115  |      4.01653873  | 
+ |                  |                  |                  |                  |
+ | xyqudlen (unrel) |     -0.00000000  |     -0.00000000  |      0.00000000  | 
+ | xyqudlen (relax) |     -0.00000000  |     -0.00000000  |      0.00000000  | 
+ |                  |                  |                  |                  |
+ | xzqudlen (unrel) |      0.00000000  |      0.00000000  |      0.00000000  | 
+ | xzqudlen (relax) |      0.00000000  |      0.00000000  |      0.00000000  | 
+ |                  |                  |                  |                  |
+ | yyqudlen (unrel) |     -5.32024241  |     -5.32024241  |      0.00000000  | 
+ | yyqudlen (relax) |     -5.34280036  |     -5.34280036  |      0.00000000  | 
+ |                  |                  |                  |                  |
+ | yzqudlen (unrel) |      0.00000000  |      0.00000000  |      0.00000000  | 
+ | yzqudlen (relax) |      0.00000000  |      0.00000000  |      0.00000000  | 
+ |                  |                  |                  |                  |
+ | zzqudlen (unrel) |     -5.41001427  |     -9.88496486  |      4.47495059  | 
+ | zzqudlen (relax) |     -5.42570576  |     -9.90065635  |      4.47495059  | 
+ |                  |                  |                  |                  |
+ +===========================================================================+
+
+
+     Analysis of relaxed properties:
+     ===============================
+
+
+     dipole moment:
+     --------------
+
+     x      0.00000000
+     y     -0.00000000
+     z      0.88126361
+
+     | dipole moment | =      0.88126361 a.u. =      2.23994866 debye
+
+
+     traceless quadrupole tensor:
+     ----------------------------
+
+               x              y              z
+
+     x     2.17416064    -0.00000000     0.00000000
+     y                   -1.02490127     0.00000000
+     z                                  -1.14925938
+
+
+     principal axes of tensor: 
+
+      x' = (   1.0000000,   0.0000000,   0.0000000 )
+      y' = (   0.0000000,   1.0000000,   0.0000000 )
+      z' = (  -0.0000000,   0.0000000,   1.0000000 )
+
+     < Q(x'x') > =      2.17416064 a.u.
+     < Q(y'y') > =     -1.02490127 a.u.
+     < Q(z'z') > =     -1.14925938 a.u.
+
+
+     second moment of electron density:
+     ----------------------------------
+
+               x              y              z
+
+     x     7.22663115     0.00000000    -0.00000000
+     y                    5.34280036    -0.00000000
+     z                                   9.90065635
+
+
+     principal axes of tensor: 
+
+      x' = (   1.0000000,   0.0000000,   0.0000000 )
+      y' = (   0.0000000,   1.0000000,   0.0000000 )
+      z' = (   0.0000000,   0.0000000,   1.0000000 )
+
+     < x'x'> =      7.22663115 a.u.
+     < y'y'> =      5.34280036 a.u.
+     < z'z'> =      9.90065635 a.u.
+
+     Isotropic second moment:     alpha =      7.49002929 a.u.
+
+     Anisotropy of second moment:  beta =      3.96694344 a.u.
+ 
+
+    --------------------------------------------------------------------------
+
+
+     Analysis of unrelaxed properties:
+     =================================
+
+
+     dipole moment:
+     --------------
+
+     x      0.00000000
+     y     -0.00000000
+     z      0.88533481
+
+     | dipole moment | =      0.88533481 a.u. =      2.25029660 debye
+
+
+     traceless quadrupole tensor:
+     ----------------------------
+
+               x              y              z
+
+     x     2.18316539    -0.00000000     0.00000000
+     y                   -1.02425380     0.00000000
+     z                                  -1.15891159
+
+
+     principal axes of tensor: 
+
+      x' = (   1.0000000,   0.0000000,   0.0000000 )
+      y' = (   0.0000000,   1.0000000,   0.0000000 )
+      z' = (  -0.0000000,   0.0000000,   1.0000000 )
+
+     < Q(x'x') > =      2.18316539 a.u.
+     < Q(y'y') > =     -1.02425380 a.u.
+     < Q(z'z') > =     -1.15891159 a.u.
+
+
+     second moment of electron density:
+     ----------------------------------
+
+               x              y              z
+
+     x     7.19850168     0.00000000    -0.00000000
+     y                    5.32024241    -0.00000000
+     z                                   9.88496486
+
+
+     principal axes of tensor: 
+
+      x' = (   1.0000000,   0.0000000,   0.0000000 )
+      y' = (   0.0000000,   1.0000000,   0.0000000 )
+      z' = (   0.0000000,   0.0000000,   1.0000000 )
+
+     < x'x'> =      7.19850168 a.u.
+     < y'y'> =      5.32024241 a.u.
+     < z'z'> =      9.88496486 a.u.
+
+     Isotropic second moment:     alpha =      7.46790298 a.u.
+
+     Anisotropy of second moment:  beta =      3.97376606 a.u.
+ 
+
+                  ------------------------------
+                   total gradient of MP2 energy      
+                  ------------------------------
+
+          ------------------------------------------------
+           cartesian gradient of the energy (hartree/bohr)
+          ------------------------------------------------
+
+  ATOM      1 o           2 h           3 h 
+dE/dx  0.0000000D+00 -0.2103091D-01  0.2103091D-01
+dE/dy  0.8110119D-13 -0.3793611D-13 -0.4316508D-13
+dE/dz  0.2753525D-01 -0.1376763D-01 -0.1376763D-01
+ 
+ resulting FORCE  (fx,fy,fz) = (-.533D-14,-.252D-28,-.267D-12)
+ resulting MOMENT (mx,my,mz) = (0.883D-13,0.270D-13,0.741D-14)
+
+
+ **********************************************************************
+  |maximum component of gradient| : 0.27535250E-01  (atom  1 o )       
+   gradient norm                  : 0.44965355E-01
+ **********************************************************************
+
+   ***  orbital-relaxed dipole moment written to   ***
+
+
+  : data group $grad  is missing 
+
+   ***  cartesian gradients written onto   ***
+ 
+ ==============================================================================
+ 
+ Exporting ground state density
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.37 seconds
+         total wall-time :   5.89 seconds
+    ------------------------------------------------------------------------
+
+   ****  ricc2 : all done  ****
+
+
+    2023-01-25 00:22:23.137 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/riper/bulk_LiH/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/riper/bulk_LiH/ref_output.json
new file mode 100644
index 0000000..7a51d3a
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/riper/bulk_LiH/ref_output.json
@@ -0,0 +1,163 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "ScfOutput",
+  "@version": "1.3.0",
+  "dft": null,
+  "scf": null,
+  "energies": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfEnergiesData",
+    "@version": "1.3.0",
+    "total_energy": -8.3919628749,
+    "kinetic_energy": 7.7319401563,
+    "potential_energy": null,
+    "virial_theorem": null,
+    "wavefunction_norm": null,
+    "coulomb_energy": -13.8864707664,
+    "xc_energy": -2.2374322648,
+    "ts_energy": -0.0,
+    "free_energy": -8.3919628749,
+    "sigma0_energy": -8.3919628749
+  },
+  "electrostatic": null,
+  "geometry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "GeometryData",
+    "@version": "1.3.0",
+    "center_of_mass": [
+      0.67796736,
+      0.39142464,
+      0.27677902
+    ],
+    "center_of_charge": [
+      1.33629628,
+      0.77151102,
+      0.54554067
+    ],
+    "molecule": {
+      "@module": "pymatgen.core.structure",
+      "@class": "Molecule",
+      "charge": 0.0,
+      "spin_multiplicity": 1,
+      "sites": [
+        {
+          "name": "Li",
+          "species": [
+            {
+              "element": "Li",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.0,
+            0.0,
+            0.0
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            2.8285501588535893,
+            1.6330641936863424,
+            1.1547507660307879
+          ],
+          "properties": {}
+        }
+      ]
+    }
+  },
+  "basis": null,
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:48.392000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:23:18.466000"
+    },
+    "cpu_time": 29.48,
+    "wall_time": 30.14
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "riper"
+  },
+  "cosmo": null,
+  "spin": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SpinData",
+    "@version": "1.3.0",
+    "unrestricted": false,
+    "s2": null
+  },
+  "integral": null,
+  "smearing": null,
+  "symmetry": null,
+  "periodicity": {
+    "@module": "turbomoleio.output.data",
+    "@class": "PeriodicityData",
+    "@version": "1.3.0",
+    "periodicity": 3,
+    "lattice_params": [
+      2.8285501588535893,
+      2.8285501588535893,
+      2.8285501588535893,
+      60.0,
+      60.0,
+      60.0
+    ],
+    "shortest_interatomic_distance": 2.0000781863289787,
+    "direct_space_vectors": [
+      [
+        2.8285501588535893,
+        0.0,
+        0.0
+      ],
+      [
+        1.4142750820726806,
+        2.4495962931753996,
+        0.0
+      ],
+      [
+        1.4142750820726806,
+        0.8165320994890573,
+        2.3095015320615757
+      ]
+    ],
+    "reciprocal_space_vectors": [
+      [
+        2.221344845886552,
+        -1.2824940417254702,
+        -0.9068602353096522
+      ],
+      [
+        0.0,
+        2.5649880834509404,
+        -0.9068602353096522
+      ],
+      [
+        0.0,
+        0.0,
+        2.7205807059289566
+      ]
+    ]
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/riper/bulk_LiH/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/riper/bulk_LiH/ref_parser.json
new file mode 100644
index 0000000..2c9fa61
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/riper/bulk_LiH/ref_parser.json
@@ -0,0 +1,147 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "riper",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:48.392000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      0.67796736,
+      0.39142464,
+      0.27677902
+    ],
+    "center_of_charge": [
+      1.33629628,
+      0.77151102,
+      0.54554067
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.0,
+        0.0,
+        0.0
+      ],
+      [
+        5.34518513,
+        3.08604407,
+        2.18216269
+      ]
+    ],
+    "species": [
+      "li",
+      "h"
+    ],
+    "charges": [
+      3.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0
+    ]
+  },
+  "basis": null,
+  "symmetry": null,
+  "cosmo_header": null,
+  "density_functional_data": null,
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": null,
+  "scf_iterations": null,
+  "scf_energies": null,
+  "cosmo_results": null,
+  "electrostatic_moments": null,
+  "timings": {
+    "cpu_time": 29.48,
+    "wall_time": 30.14,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:23:18.466000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": null,
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": {
+    "total_energy": -8.3919628749,
+    "kinetic_energy": 7.7319401563,
+    "coulomb_energy": -13.8864707664,
+    "xc_energy": -2.2374322648,
+    "ts_energy": -0.0,
+    "free_energy": -8.3919628749,
+    "sigma0_energy": -8.3919628749
+  },
+  "periodicity_data": {
+    "periodicity": 3,
+    "tm_lattice_params": [
+      5.34518513,
+      5.34518513,
+      5.34518513,
+      60.0,
+      60.0,
+      60.0
+    ],
+    "shortest_interatomic_distance": 3.7796,
+    "direct_space_vectors": [
+      [
+        5.34518513,
+        0.0,
+        0.0
+      ],
+      [
+        2.67259257,
+        4.62906611,
+        0.0
+      ],
+      [
+        2.67259257,
+        1.54302204,
+        4.36432538
+      ]
+    ],
+    "reciprocal_space_vectors": [
+      [
+        1.17548507,
+        -0.67866662,
+        -0.47988977
+      ],
+      [
+        0.0,
+        1.35733324,
+        -0.47988977
+      ],
+      [
+        0.0,
+        0.0,
+        1.43966931
+      ]
+    ]
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/riper/bulk_LiH/riper.log b/turbomoleio/testfiles/outputs/TM_v7.6/riper/bulk_LiH/riper.log
new file mode 100644
index 0000000..28e2b60
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/riper/bulk_LiH/riper.log
@@ -0,0 +1,460 @@
+
+ riper (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:22:48.392 
+
+ Number of MKL threads:      1
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+
+              assign orbital basis set names as defaults
+              read basis sets from /projects/matgenix/COMMON/software/TURBOMOLE/evaluation_license/TURBOMOLE_76/jbasen/
+              (basis sets have been saved in file auxbasis)
+    
+    *************************************************************************
+    *************************************************************************
+    ***            _            _                   _     _               ***
+    ***           | |_ _  _ _ _| |__  ___ _ __  ___| |___( )___           ***
+    ***           |  _| || | '_| '_ \/ _ \ '  \/ _ \ / -_)/(_-<           ***
+    ***            \__|\_,_|_| |_.__/\___/_|_|_\___/_\___| /__/           ***
+    ***                      ___   ___                                    ***
+    ***             //   ) )    / /    //   ) ) //   / /  //   ) )        ***
+    ***            //___/ /    / /    //___/ / //____    //___/ /         ***
+    ***           / ___ (     / /    / ____ / / ____    / ___ (           ***
+    ***          //   | |    / /    //       //        //   | |           ***
+    ***         //    | | __/ /___ //       //____/ / //    | |           ***
+    ***                                                                   ***
+    *************************************************************************
+    *************************************************************************
+    *************************** PROGRAM RIPER *******************************
+    ****** Density Functional Theory with periodic boundary conditions ******
+    ******                                                             ******
+    ****** Developed by the groups in Jena   (M. Sierka)               ******
+    ******                        and Munich (A. Burow)                ******
+    *************************************************************************
+    
+    
+                               References:                                  
+    
+    (1) General implementation:                                             
+        R. Lazarski, A. M. Burow, M. Sierka                                 
+        Density Functional Theory for Molecular and Periodic Systems Using  
+        Density Fitting and Continuous Fast Multipole Methods               
+        J. Chem. Theory Comput. 2015, 11, 3029-3041                         
+        R. Lazarski, A. M. Burow, L. Grajciar, M. Sierka                    
+        Density Functional Theory for Molecular and Periodic Systems Using  
+        Density Fitting and Continuous Fast Multipole Methods: Analytical   
+        Gradients                                                           
+        J. Comput. Chem. 2016, 57, 2518–2526                                
+    (2) DFT implementation:                                                 
+        A. M. Burow, M. Sierka                                              
+        Linear Scaling Hierarchical Integration Scheme For the              
+        Exchange-Correlation Term in Molecular and Periodic Systems         
+        J. Chem. Theory Comput. 2011, 7, 3097-3104                          
+    (3) RI/DF approximation:                                                
+        A. M. Burow, M. Sierka, F. Mohamed                                  
+        Resolution of Identity Approximation for the Coulomb Term in        
+        Molecular and Periodic Systems                                      
+        J. Chem. Phys. 2009, 131, 214101/1-214101/6                         
+    (4) Low-Memory Iterative Density Fitting (LMIDF) method:                
+        L. Grajciar                                                         
+        Low-Memory Iterative Density Fitting                                
+        J. Comput. Chem. 2015, 36, 1521-1535                                
+    
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000    0.00000000    li     3.000     0
+          5.34518513    3.08604407    2.18216269    h      1.000     0
+ 
+       center of nuclear mass  :    0.67796736    0.39142464    0.27677902
+       center of nuclear charge:    1.33629628    0.77151102    0.54554067
+
+
+              +--------------------------------------------------+
+              | Periodic system found: PBC structure information |
+              +--------------------------------------------------+
+
+                           Cell parameters (au,deg.)
+   +-------------------------------------------------------------------------
+   |      |a|           |b|           |c|       alpha     beta    gamma      |
+   +-------------------------------------------------------------------------
+       5.34518513    5.34518513    5.34518513   60.000   60.000   60.000
+   +-------------------------------------------------------------------------
+
+       Volume of the unit cell (au):         107.9874
+
+       Shortest interatomic distance (bohr):           3.7796
+
+       Periodicity in 3 dimensions
+
+       Direct space cell vectors (au):
+               a      5.34518513      0.00000000      0.00000000
+               b      2.67259257      4.62906611      0.00000000
+               c      2.67259257      1.54302204      4.36432538
+
+       Reciprocal space cell vectors (au):
+               a      1.17548507     -0.67866662     -0.47988977
+               b      0.00000000      1.35733324     -0.47988977
+               c      0.00000000      0.00000000      1.43966931
+
+              +--------------------------------------------------+
+              |        Fractional crystal coordinates            |
+              +--------------------------------------------------+
+
+                atom            fractional coordinates
+                  li    0.00000000    0.00000000    0.00000000
+                  h     0.50000000    0.50000000    0.50000000
+
+   * BASIS SET information:
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    li       1     13      6   SV(P)   [3s1p|7s2p]
+    h        1      4      2   SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    2     17      8
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   13
+   total number of contracted shells         :    6
+   total number of cartesian basis functions :    8
+   total number of SCF-basis functions       :    8
+
+
+   * AUXILIARY RI-J BASIS SET information:
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    li       1     31     29   SV(P)   [6s2p2d1f|8s2p2d1f]
+    h        1     10      5   SV(P)   [2s1p|4s2p]
+   ---------------------------------------------------------------------------
+   total:    2     41     34
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   19
+   total number of contracted shells         :   14
+   total number of cartesian basis functions :   39
+   total number of SCF-basis functions       :   34
+
+               
+              +--------------------------------------------------+
+              |                 K-POINT MESH                     |
+              +--------------------------------------------------+
+               
+       Total number of k points used for density integration:      1
+       Number of symmetry distinct k points used:                  1
+
+       Reciprocal space cell vector (au):
+               a      1.17548507     -0.67866662     -0.47988977
+       Number of k-points along this vector:     1
+       Fractional coordinates:
+          0.0000
+
+       Reciprocal space cell vector (au):
+               b      0.00000000      1.35733324     -0.47988977
+       Number of k-points along this vector:     1
+       Fractional coordinates:
+          0.0000
+
+       Reciprocal space cell vector (au):
+               c      0.00000000      0.00000000      1.43966931
+       Number of k-points along this vector:     1
+       Fractional coordinates:
+          0.0000
+               
+              +--------------------------------------------------+
+              |       Summary of SCF and related options         |
+              +--------------------------------------------------+
+               
+       Energy calculation only 
+       Diagonalization of overlap matrices 
+       Threshold for neglect of eigenvalues of overlap matrices:   0.1000E-05
+       Diagonalization method set to:                                2
+       Maximum number of SCF iterations included in the DIIS:        4
+       Automatic orbital shift for HOMO-LUMO gap below:           0.1000E+00
+
+       Fractional occupation numbers with Gaussian smearing 
+         width of the smearing:                                   0.1000E-01
+               
+              +--------------------------------------------------+
+              |      SCREENING OF BASIS FUNCTION PRODUCTS        |
+              +--------------------------------------------------+
+               
+         Threshold for shell products neglect:          0.1E-07
+         Tolerance for shell products extents:          0.1E-01
+         The biggest integral is expected to be:        0.1E+01
+         Number of {mu,nu,L} shell products:               8764
+         Number of direct lattice vectors:                  959
+        
+               
+              +--------------------------------------------------+
+              |             INITIAL ORBITALS/BANDS               |
+              +--------------------------------------------------+
+               
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : expanded
+
+  Diagonalization of the overlap matrix requested 
+    Threshold for eigenvalues:    0.1000E-05
+    Total number of vectors:           8
+    Largest eigenvalue:          0.5744E+02
+    - for the k-point:                1
+    Smallest eigenvalue:         -.2695E+00
+    - for the k-point:                1
+    Largest number of vectors:        7
+    - for the k-point:                1
+    Smallest number of vectors:       7
+    - for the k-point:                1
+
+  BANDS have been orthonormalized
+               
+              +--------------------------------------------------+
+              |           DENSITY FUNCTIONAL THEORY              |
+              +--------------------------------------------------+
+               
+       DFT calculation will be performed
+        
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+               
+              +--------------------------------------------------+
+              |              NUMERICAL INTEGRATION               |
+              +--------------------------------------------------+
+               
+       Will use smaller grid during SCF iterations and a grid
+       of size 3 for the last iteration.
+        
+       Integration of exchange-correlation term is performed with
+       Stratmann/Scuseria renormalization.
+       Specified sharpness parameter is .64000D+00.
+       Calculation of weight derivatives is switched OFF
+       Maximum number of grid points per atom:             6382
+       Total number of grid points of the system:          7992
+               
+              +--------------------------------------------------+
+              |        CONTINUOUS FAST MULTIPOLE METHOD          |
+              +--------------------------------------------------+
+               
+   Continuous Fast Multipole Method for the Coulomb term
+     order of multipole expansions:          3
+     well-separateness criterion:         2.0000
+     local multipole expansions switched on
+     local expansions incremented by:        2
+     total number of centers:             8780
+     number of octree levels:                5
+     number of boxes at all levels:       1646
+     max. number of NF boxes per box:      569
+     length of the lowest level box:      3.6553
+     length of the highest level box:    58.4840
+ 
+   Periodic boundary conditions - crystal field construction:
+     extent of the nuclei:              5.3452
+     extent of dipole correction:       2.6726
+     extent of electron density:       33.7662
+     extent of auxiliary density:      10.7707
+     final crystal field radius:       73.3248
+     number of lattice vectors:        15395
+ 
+   RI core memory information
+     core memory allocated for RI integrals:           5 MB
+     maximum memory needed for RI integrals:           5 MB
+ 
+
+       ***********************************************************
+       *                    W A R N I N G !                      *
+       ***********************************************************
+       *  CHOLESKY DECOMPOSITION OF THE COULOMB METRICS FAILED!  *
+       *     PROBABLY DUE TO DIFFUSE AUXILIARY BASIS FUNCTIONS   *
+       *      RIPER WILL NOW PROCEED USING DIAGONALIZATION       *
+       ***********************************************************
+       *                    W A R N I N G !                      *
+       ***********************************************************
+
+       FULL DIAGONALIZATION THE COULOMB METRICS MATRIX
+       Max. eigenvalue of PQ matrix:         0.1503E+01
+       Min. eigenvalue of PQ matrix:        -0.6365E-03
+       Neglect threshold for eigenvectors:   0.1000E-07
+       Number of eigenvectors removed:                4
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.4420911334
+           Electrons(/UC)        =              4.0000000000
+           Current HOMO-LUMO gap =     0.24998E+01
+         ----------------------------------------------------------
+               
+              +--------------------------------------------------+
+              |                SCF iteration    1                |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =     3.99999999999997
+           
+          Numerical integration of the XC term:
+          Number of electrons          =     3.99392019932569
+           
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =              0.0957212777
+           Electrons(/UC)        =              4.0000000000
+           Current HOMO-LUMO gap =     0.66636E+00
+         ----------------------------------------------------------
+          SCF energy change             = -8.381D+00
+          Free energy change            = -8.381D+00
+          new damping factor            =      0.300
+  
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =           7.7631202530    |
+              | COULOMB ENERGY       =         -13.8929043035    |
+              | EXCH. & CORR. ENERGY =          -2.2511538595    |
+              |==================================================|
+              | TOTAL ENERGY         =          -8.3809379100    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =          -8.3809379100    |
+              | ENERGY (sigma->0)    =          -8.3809379100    |
+              +--------------------------------------------------+
+  
+               
+              +--------------------------------------------------+
+              |                SCF iteration    2                |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =     3.99999999999997
+           
+          Numerical integration of the XC term:
+          Number of electrons          =     3.98719783830494
+           
+          Norm of current diis error    =  4.392D-01
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.0760865114
+           Electrons(/UC)        =              4.0000000000
+           Current HOMO-LUMO gap =     0.18288E+00
+         ----------------------------------------------------------
+          RMS of difference density     =  2.510D-04
+          SCF energy change             = -5.466D-04
+          Free energy change            = -5.466D-04
+          new damping factor            =      0.350
+  
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =           7.7548859807    |
+              | COULOMB ENERGY       =         -13.8913680319    |
+              | EXCH. & CORR. ENERGY =          -2.2450024509    |
+              |==================================================|
+              | TOTAL ENERGY         =          -8.3814845022    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =          -8.3814845022    |
+              | ENERGY (sigma->0)    =          -8.3814845022    |
+              +--------------------------------------------------+
+  
+               
+              +--------------------------------------------------+
+              |       SCF converged - final SCF iteration        |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =     3.99999999999996
+           
+          Numerical integration of the XC term:
+          Number of electrons          =     3.96779144333542
+           
+  
+              SCF converged within      2 cycles.
+  
+              +--------------------------------------------------+
+              |                FINAL ENERGIES                    |
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =           7.7319401563    |
+              | COULOMB ENERGY       =         -13.8864707664    |
+              | EXCH. & CORR. ENERGY =          -2.2374322648    |
+              |==================================================|
+              | TOTAL ENERGY         =          -8.3919628749    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =          -8.3919628749    |
+              | ENERGY (sigma->0)    =          -8.3919628749    |
+              +--------------------------------------------------+
+  
+  
+         ------------------ Fermi Level Statistics ----------------
+             Lowest unoccupied band =        0.049319
+             Highest occupied band  =       -0.133559
+             Band gap               =        0.182877
+             Band gap middle        =       -0.042120
+             Fermi level            =       -0.076087
+         ----------------------------------------------------------
+
+  : there is no data group $energy 
+
+
+  : $end is missing 
+
+
+ orbitals $scfmo  will be written to file mos
+
+    ------------------------------------------------------------------------
+    RIPER profiling                cpu                    wall         ratio
+    ------------------------------------------------------------------------
+    module                         sec     %               sec     %
+    ------------------------------------------------------------------------
+    RIPER                        29.5  100.00           30.1  100.00   1.0
+    Preliminaries                 0.1    0.23            0.4    1.23   0.2
+    BANDS init                    0.0    0.02            0.1    0.18   0.1
+    DFT grid setup                6.2   20.93            6.2   20.48   1.0
+    DFT system grid               6.1   20.85            6.1   20.40   1.0
+    CFMM preliminaries            5.2   17.56            5.2   17.18   1.0
+    PQ matrix                     0.0    0.14            0.0    0.14   1.0
+    PQ CNF                        0.0    0.14            0.0    0.14   1.0
+    SCF                          18.0   61.11           18.3   60.76   1.0
+    jmat nuclear                  1.1    3.63            1.1    3.55   1.0
+    SCF looop                    16.9   57.44           17.1   56.81   1.0
+    XC matrix                     1.5    5.06            1.5    4.95   1.0
+    Coulomb total                15.4   52.35           15.4   51.21   1.0
+    gamma vector                 14.2   48.04           14.2   47.00   1.0
+    gamma CNF FF                  0.2    0.77            0.2    0.76   1.0
+    gamma CNF FF p. 2             0.2    0.75            0.2    0.73   1.0
+    gamma CNF NF                 13.9   47.25           13.9   46.22   1.0
+    gamma CNF NF p. 1            12.9   43.91           12.9   42.96   1.0
+    gamma CNF NF p. 2             1.0    3.34            1.0    3.27   1.0
+    Coulomb matrix                1.3    4.31            1.3    4.21   1.0
+    jmat CNF FF                   0.2    0.84            0.2    0.82   1.0
+    jmat CNF FF p. 2              0.2    0.82            0.2    0.80   1.0
+    elec. en. aux                 1.0    3.36            1.0    3.29   1.0
+    DIIS                          0.0    0.01            0.1    0.40   0.0
+    MO dump                       0.0    0.02            0.1    0.34   0.1
+    mos dump                      0.0    0.01            0.0    0.16   0.1
+    ------------------------------------------------------------------------
+    sum                         145.4  493.29          147.1  488.40   1.0
+    ------------------------------------------------------------------------
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :  29.48 seconds
+         total wall-time :  30.14 seconds
+    ------------------------------------------------------------------------
+
+   ****  riper : all done  ****
+
+
+    2023-01-25 00:23:18.466 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/riper/graphene/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/riper/graphene/ref_output.json
new file mode 100644
index 0000000..40dc0ce
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/riper/graphene/ref_output.json
@@ -0,0 +1,150 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "ScfOutput",
+  "@version": "1.3.0",
+  "dft": null,
+  "scf": null,
+  "energies": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfEnergiesData",
+    "@version": "1.3.0",
+    "total_energy": -76.2143772794,
+    "kinetic_energy": 75.3114096158,
+    "potential_energy": null,
+    "virial_theorem": null,
+    "wavefunction_norm": null,
+    "coulomb_energy": -140.6546428011,
+    "xc_energy": -10.8711440941,
+    "ts_energy": -0.0,
+    "free_energy": -76.2143772794,
+    "sigma0_energy": -76.2143772794
+  },
+  "electrostatic": null,
+  "geometry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "GeometryData",
+    "@version": "1.3.0",
+    "center_of_mass": [
+      1.16615753,
+      2.01984413,
+      0.5
+    ],
+    "center_of_charge": [
+      1.16615753,
+      2.01984413,
+      0.5
+    ],
+    "molecule": {
+      "@module": "pymatgen.core.structure",
+      "@class": "Molecule",
+      "charge": 0.0,
+      "spin_multiplicity": 1,
+      "sites": [
+        {
+          "name": "C",
+          "species": [
+            {
+              "element": "C",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            -2.1167088436119998e-08,
+            1.4251406459935192,
+            0.2645886054515
+          ],
+          "properties": {}
+        },
+        {
+          "name": "C",
+          "species": [
+            {
+              "element": "C",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            1.2342080048567237,
+            0.7125703256426458,
+            0.2645886054515
+          ],
+          "properties": {}
+        }
+      ]
+    }
+  },
+  "basis": null,
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:29.483000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:47.201000"
+    },
+    "cpu_time": 16.7,
+    "wall_time": 17.81
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "riper"
+  },
+  "cosmo": null,
+  "spin": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SpinData",
+    "@version": "1.3.0",
+    "unrestricted": false,
+    "s2": null
+  },
+  "integral": null,
+  "smearing": null,
+  "symmetry": null,
+  "periodicity": {
+    "@module": "turbomoleio.output.data",
+    "@class": "PeriodicityData",
+    "@version": "1.3.0",
+    "periodicity": 2,
+    "lattice_params": [
+      2.4684160308805354,
+      2.4684160308805354,
+      120.0
+    ],
+    "shortest_interatomic_distance": 1.425127146682869,
+    "direct_space_vectors": [
+      [
+        2.4684160308805354,
+        0.0,
+        0.0
+      ],
+      [
+        -1.2342080471909005,
+        2.137710971636165,
+        0.0
+      ]
+    ],
+    "reciprocal_space_vectors": [
+      [
+        2.545432063677638,
+        1.4696059353594344,
+        -0.0
+      ],
+      [
+        0.0,
+        2.939211795129824,
+        -0.0
+      ]
+    ]
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/riper/graphene/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/riper/graphene/ref_parser.json
new file mode 100644
index 0000000..734fdc9
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/riper/graphene/ref_parser.json
@@ -0,0 +1,134 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "riper",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:29.483000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      1.16615753,
+      2.01984413,
+      0.5
+    ],
+    "center_of_charge": [
+      1.16615753,
+      2.01984413,
+      0.5
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        -4e-08,
+        2.69312551,
+        0.5
+      ],
+      [
+        2.33231511,
+        1.34656276,
+        0.5
+      ]
+    ],
+    "species": [
+      "c",
+      "c"
+    ],
+    "charges": [
+      6.0,
+      6.0
+    ],
+    "isotopes": [
+      0,
+      0
+    ]
+  },
+  "basis": null,
+  "symmetry": null,
+  "cosmo_header": null,
+  "density_functional_data": null,
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": null,
+  "scf_iterations": null,
+  "scf_energies": null,
+  "cosmo_results": null,
+  "electrostatic_moments": null,
+  "timings": {
+    "cpu_time": 16.7,
+    "wall_time": 17.81,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:47.201000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": null,
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": {
+    "total_energy": -76.2143772794,
+    "kinetic_energy": 75.3114096158,
+    "coulomb_energy": -140.6546428011,
+    "xc_energy": -10.8711440941,
+    "ts_energy": -0.0,
+    "free_energy": -76.2143772794,
+    "sigma0_energy": -76.2143772794
+  },
+  "periodicity_data": {
+    "periodicity": 2,
+    "tm_lattice_params": [
+      4.66463026,
+      4.66463026,
+      120.0
+    ],
+    "shortest_interatomic_distance": 2.6931,
+    "direct_space_vectors": [
+      [
+        4.66463026,
+        0.0,
+        0.0
+      ],
+      [
+        -2.33231519,
+        4.03968827,
+        0.0
+      ]
+    ],
+    "reciprocal_space_vectors": [
+      [
+        1.34698464,
+        0.77768197,
+        -0.0
+      ],
+      [
+        0.0,
+        1.5553639,
+        -0.0
+      ]
+    ]
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/riper/graphene/riper.log b/turbomoleio/testfiles/outputs/TM_v7.6/riper/graphene/riper.log
new file mode 100644
index 0000000..2cf448c
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/riper/graphene/riper.log
@@ -0,0 +1,648 @@
+
+ riper (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:22:29.483 
+
+ Number of MKL threads:      1
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+
+              assign orbital basis set names as defaults
+              read basis sets from /projects/matgenix/COMMON/software/TURBOMOLE/evaluation_license/TURBOMOLE_76/jbasen/
+              (basis sets have been saved in file auxbasis)
+    
+    *************************************************************************
+    *************************************************************************
+    ***            _            _                   _     _               ***
+    ***           | |_ _  _ _ _| |__  ___ _ __  ___| |___( )___           ***
+    ***           |  _| || | '_| '_ \/ _ \ '  \/ _ \ / -_)/(_-<           ***
+    ***            \__|\_,_|_| |_.__/\___/_|_|_\___/_\___| /__/           ***
+    ***                      ___   ___                                    ***
+    ***             //   ) )    / /    //   ) ) //   / /  //   ) )        ***
+    ***            //___/ /    / /    //___/ / //____    //___/ /         ***
+    ***           / ___ (     / /    / ____ / / ____    / ___ (           ***
+    ***          //   | |    / /    //       //        //   | |           ***
+    ***         //    | | __/ /___ //       //____/ / //    | |           ***
+    ***                                                                   ***
+    *************************************************************************
+    *************************************************************************
+    *************************** PROGRAM RIPER *******************************
+    ****** Density Functional Theory with periodic boundary conditions ******
+    ******                                                             ******
+    ****** Developed by the groups in Jena   (M. Sierka)               ******
+    ******                        and Munich (A. Burow)                ******
+    *************************************************************************
+    
+    
+                               References:                                  
+    
+    (1) General implementation:                                             
+        R. Lazarski, A. M. Burow, M. Sierka                                 
+        Density Functional Theory for Molecular and Periodic Systems Using  
+        Density Fitting and Continuous Fast Multipole Methods               
+        J. Chem. Theory Comput. 2015, 11, 3029-3041                         
+        R. Lazarski, A. M. Burow, L. Grajciar, M. Sierka                    
+        Density Functional Theory for Molecular and Periodic Systems Using  
+        Density Fitting and Continuous Fast Multipole Methods: Analytical   
+        Gradients                                                           
+        J. Comput. Chem. 2016, 57, 2518–2526                                
+    (2) DFT implementation:                                                 
+        A. M. Burow, M. Sierka                                              
+        Linear Scaling Hierarchical Integration Scheme For the              
+        Exchange-Correlation Term in Molecular and Periodic Systems         
+        J. Chem. Theory Comput. 2011, 7, 3097-3104                          
+    (3) RI/DF approximation:                                                
+        A. M. Burow, M. Sierka, F. Mohamed                                  
+        Resolution of Identity Approximation for the Coulomb Term in        
+        Molecular and Periodic Systems                                      
+        J. Chem. Phys. 2009, 131, 214101/1-214101/6                         
+    (4) Low-Memory Iterative Density Fitting (LMIDF) method:                
+        L. Grajciar                                                         
+        Low-Memory Iterative Density Fitting                                
+        J. Comput. Chem. 2015, 36, 1521-1535                                
+    
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+         -0.00000004    2.69312551    0.50000000    c      6.000     0
+          2.33231511    1.34656276    0.50000000    c      6.000     0
+ 
+       center of nuclear mass  :    1.16615753    2.01984413    0.50000000
+       center of nuclear charge:    1.16615753    2.01984413    0.50000000
+
+
+              +--------------------------------------------------+
+              | Periodic system found: PBC structure information |
+              +--------------------------------------------------+
+
+                           Cell parameters (au,deg.)
+   +-------------------------------------------------------------------------
+   |      |a|           |b|           gamma                                  |
+   +-------------------------------------------------------------------------
+       4.66463026    4.66463026      120.000
+   +-------------------------------------------------------------------------
+
+       Shortest interatomic distance (bohr):           2.6931
+
+       Periodicity in 2 dimensions
+
+       Direct space cell vectors (au):
+               a      4.66463026      0.00000000      0.00000000
+               b     -2.33231519      4.03968827      0.00000000
+
+       Reciprocal space cell vectors (au):
+               a      1.34698464      0.77768197     -0.00000000
+               b      0.00000000      1.55536390     -0.00000000
+
+              +--------------------------------------------------+
+              |        Fractional crystal coordinates            |
+              +--------------------------------------------------+
+
+                atom            fractional coordinates
+                  c     0.33333333    0.66666667    0.50000000
+                  c     0.66666667    0.33333333    0.50000000
+
+   * BASIS SET information:
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    c        2     24     14   def-SV(P)   [3s2p1d|7s4p1d]
+   ---------------------------------------------------------------------------
+   total:    2     48     28
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   12
+   total number of contracted shells         :   12
+   total number of cartesian basis functions :   30
+   total number of SCF-basis functions       :   28
+
+
+   * AUXILIARY RI-J BASIS SET information:
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    c        2     39     37   def-SV(P)   [6s3p3d1f|8s3p3d1f]
+   ---------------------------------------------------------------------------
+   total:    2     78     74
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :   15
+   total number of contracted shells         :   26
+   total number of cartesian basis functions :   86
+   total number of SCF-basis functions       :   74
+
+               
+              +--------------------------------------------------+
+              |                 K-POINT MESH                     |
+              +--------------------------------------------------+
+               
+       Total number of k points used for density integration:      4
+       Number of symmetry distinct k points used:                  2
+
+       Reciprocal space cell vector (au):
+               a      1.34698464      0.77768197     -0.00000000
+       Number of k-points along this vector:     2
+       Fractional coordinates:
+         -0.2500   0.2500
+
+       Reciprocal space cell vector (au):
+               b      0.00000000      1.55536390     -0.00000000
+       Number of k-points along this vector:     2
+       Fractional coordinates:
+         -0.2500   0.2500
+               
+              +--------------------------------------------------+
+              |       Summary of SCF and related options         |
+              +--------------------------------------------------+
+               
+       Energy and gradient calculation 
+       Translation/rotation projected out of the gradient vector 
+       Diagonalization of overlap matrices 
+       Threshold for neglect of eigenvalues of overlap matrices:   0.1000E-05
+       Diagonalization method set to:                                2
+       Maximum number of SCF iterations included in the DIIS:        4
+       Automatic orbital shift for HOMO-LUMO gap below:           0.1000E+00
+
+       Fractional occupation numbers with Gaussian smearing 
+         width of the smearing:                                   0.1000E-01
+               
+              +--------------------------------------------------+
+              |      SCREENING OF BASIS FUNCTION PRODUCTS        |
+              +--------------------------------------------------+
+               
+         Threshold for shell products neglect:          0.1E-10
+         Tolerance for shell products extents:          0.1E-07
+         The biggest integral is expected to be:        0.2E+01
+         Number of {mu,nu,L} shell products:               2277
+         Number of direct lattice vectors:                   77
+        
+               
+              +--------------------------------------------------+
+              |             INITIAL ORBITALS/BANDS               |
+              +--------------------------------------------------+
+               
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : expanded
+
+  Diagonalization of the overlap matrix requested 
+    Threshold for eigenvalues:    0.1000E-05
+    Total number of vectors:          28
+    Largest eigenvalue:          0.7017E+01
+    - for the k-point:                2
+    Smallest eigenvalue:         0.2832E-04
+    - for the k-point:                3
+    Largest number of vectors:       28
+    - for the k-point:                1
+    Smallest number of vectors:      28
+    - for the k-point:                1
+
+  BANDS have been orthonormalized
+               
+              +--------------------------------------------------+
+              |           DENSITY FUNCTIONAL THEORY              |
+              +--------------------------------------------------+
+               
+       DFT calculation will be performed
+        
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+               
+              +--------------------------------------------------+
+              |              NUMERICAL INTEGRATION               |
+              +--------------------------------------------------+
+               
+       Will use smaller grid during SCF iterations and a grid
+       of size 3 for the last iteration.
+        
+       Integration of exchange-correlation term is performed with
+       Stratmann/Scuseria renormalization.
+       Specified sharpness parameter is .64000D+00.
+       Calculation of weight derivatives is switched OFF
+       Maximum number of grid points per atom:             6382
+       Total number of grid points of the system:          10336
+               
+              +--------------------------------------------------+
+              |        CONTINUOUS FAST MULTIPOLE METHOD          |
+              +--------------------------------------------------+
+               
+   Continuous Fast Multipole Method for the Coulomb term
+     order of multipole expansions:         20
+     well-separateness criterion:         3.0000
+     local multipole expansions switched on
+     local expansions incremented by:        2
+     total number of centers:             2305
+     number of octree levels:                5
+     number of boxes at all levels:         51
+     max. number of NF boxes per box:       44
+     length of the lowest level box:      5.3325
+     length of the highest level box:    85.3193
+ 
+   Periodic boundary conditions - crystal field construction:
+     extent of the nuclei:              1.1662
+     extent of electron density:       19.3119
+     extent of auxiliary density:       9.1945
+     final crystal field radius:       43.9547
+     number of lattice vectors:          313
+ 
+   RI core memory information
+     core memory allocated for RI integrals:           9 MB
+     maximum memory needed for RI integrals:           9 MB
+ 
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.4442138678
+           Electrons(/UC)        =             12.0000000000
+           Current HOMO-LUMO gap =     0.25009E+01
+         ----------------------------------------------------------
+               
+              +--------------------------------------------------+
+              |                SCF iteration    1                |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =    12.00000000000001
+           
+          Numerical integration of the XC term:
+          Number of electrons          =    12.00035740148205
+           
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.3600736514
+           Electrons(/UC)        =             12.0000000000
+           Current HOMO-LUMO gap =     0.25938E+00
+         ----------------------------------------------------------
+          SCF energy change             = -7.380D+01
+          Free energy change            = -7.380D+01
+          new damping factor            =      0.300
+  
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =          79.2965563413    |
+              | COULOMB ENERGY       =        -142.1467494732    |
+              | EXCH. & CORR. ENERGY =         -10.9535698950    |
+              |==================================================|
+              | TOTAL ENERGY         =         -73.8037630269    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =         -73.8037630269    |
+              | ENERGY (sigma->0)    =         -73.8037630269    |
+              +--------------------------------------------------+
+  
+               
+              +--------------------------------------------------+
+              |                SCF iteration    2                |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =    12.00000000000000
+           
+          Numerical integration of the XC term:
+          Number of electrons          =    12.00013614950488
+           
+          Norm of current diis error    =  5.978D-01
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.2834510521
+           Electrons(/UC)        =             12.0000000000
+           Current HOMO-LUMO gap =     0.23173E+00
+         ----------------------------------------------------------
+          RMS of difference density     =  2.201D-02
+          SCF energy change             = -2.138D+00
+          Free energy change            = -2.138D+00
+          new damping factor            =      0.250
+  
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =          75.8907578160    |
+              | COULOMB ENERGY       =        -140.9800849663    |
+              | EXCH. & CORR. ENERGY =         -10.8526235919    |
+              |==================================================|
+              | TOTAL ENERGY         =         -75.9419507423    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =         -75.9419507423    |
+              | ENERGY (sigma->0)    =         -75.9419507423    |
+              +--------------------------------------------------+
+  
+               
+              +--------------------------------------------------+
+              |                SCF iteration    3                |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =    12.00000000000000
+           
+          Numerical integration of the XC term:
+          Number of electrons          =    12.00010690078722
+           
+          Norm of current diis error    =  1.452D-01
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.2152554033
+           Electrons(/UC)        =             12.0000000000
+           Current HOMO-LUMO gap =     0.21815E+00
+         ----------------------------------------------------------
+          RMS of difference density     =  4.340D-03
+          SCF energy change             = -2.522D-01
+          Free energy change            = -2.522D-01
+          new damping factor            =      0.150
+  
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =          75.5300718742    |
+              | COULOMB ENERGY       =        -140.8363799129    |
+              | EXCH. & CORR. ENERGY =         -10.8878481806    |
+              |==================================================|
+              | TOTAL ENERGY         =         -76.1941562193    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =         -76.1941562193    |
+              | ENERGY (sigma->0)    =         -76.1941562193    |
+              +--------------------------------------------------+
+  
+               
+              +--------------------------------------------------+
+              |                SCF iteration    4                |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =    12.00000000000000
+           
+          Numerical integration of the XC term:
+          Number of electrons          =    12.00010983126156
+           
+          Norm of current diis error    =  1.788D-02
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.2062722011
+           Electrons(/UC)        =             12.0000000000
+           Current HOMO-LUMO gap =     0.20480E+00
+         ----------------------------------------------------------
+          RMS of difference density     =  2.359D-03
+          SCF energy change             = -1.939D-02
+          Free energy change            = -1.939D-02
+          new damping factor            =      0.100
+  
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =          75.3074181404    |
+              | COULOMB ENERGY       =        -140.6520680958    |
+              | EXCH. & CORR. ENERGY =         -10.8689011872    |
+              |==================================================|
+              | TOTAL ENERGY         =         -76.2135511426    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =         -76.2135511426    |
+              | ENERGY (sigma->0)    =         -76.2135511426    |
+              +--------------------------------------------------+
+  
+               
+              +--------------------------------------------------+
+              |                SCF iteration    5                |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =    12.00000000000000
+           
+          Numerical integration of the XC term:
+          Number of electrons          =    12.00010834346917
+           
+          Norm of current diis error    =  8.207D-03
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.2049605123
+           Electrons(/UC)        =             12.0000000000
+           Current HOMO-LUMO gap =     0.20234E+00
+         ----------------------------------------------------------
+          RMS of difference density     =  2.716D-04
+          SCF energy change             = -8.098D-04
+          Free energy change            = -8.098D-04
+          new damping factor            =      0.100
+  
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =          75.3162146184    |
+              | COULOMB ENERGY       =        -140.6589570035    |
+              | EXCH. & CORR. ENERGY =         -10.8716185752    |
+              |==================================================|
+              | TOTAL ENERGY         =         -76.2143609602    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =         -76.2143609602    |
+              | ENERGY (sigma->0)    =         -76.2143609602    |
+              +--------------------------------------------------+
+  
+               
+              +--------------------------------------------------+
+              |                SCF iteration    6                |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =    12.00000000000000
+           
+          Numerical integration of the XC term:
+          Number of electrons          =    12.00010838742691
+           
+          Norm of current diis error    =  1.704D-03
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.2048085148
+           Electrons(/UC)        =             12.0000000000
+           Current HOMO-LUMO gap =     0.20216E+00
+         ----------------------------------------------------------
+          RMS of difference density     =  6.755D-05
+          SCF energy change             = -1.593D-05
+          Free energy change            = -1.593D-05
+          new damping factor            =      0.100
+  
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =          75.3127771702    |
+              | COULOMB ENERGY       =        -140.6558176151    |
+              | EXCH. & CORR. ENERGY =         -10.8713364504    |
+              |==================================================|
+              | TOTAL ENERGY         =         -76.2143768952    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =         -76.2143768952    |
+              | ENERGY (sigma->0)    =         -76.2143768952    |
+              +--------------------------------------------------+
+  
+               
+              +--------------------------------------------------+
+              |                SCF iteration    7                |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =    12.00000000000001
+           
+          Numerical integration of the XC term:
+          Number of electrons          =    12.00010845496646
+           
+          Norm of current diis error    =  2.042D-04
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.2048686662
+           Electrons(/UC)        =             12.0000000000
+           Current HOMO-LUMO gap =     0.20215E+00
+         ----------------------------------------------------------
+          RMS of difference density     =  1.597D-05
+          SCF energy change             = -3.790D-07
+          Free energy change            = -3.790D-07
+          new damping factor            =      0.100
+  
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =          75.3113090045    |
+              | COULOMB ENERGY       =        -140.6545570905    |
+              | EXCH. & CORR. ENERGY =         -10.8711291883    |
+              |==================================================|
+              | TOTAL ENERGY         =         -76.2143772742    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =         -76.2143772742    |
+              | ENERGY (sigma->0)    =         -76.2143772742    |
+              +--------------------------------------------------+
+  
+               
+              +--------------------------------------------------+
+              |                SCF iteration    8                |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =    12.00000000000001
+           
+          Numerical integration of the XC term:
+          Number of electrons          =    12.00010844665611
+           
+          Norm of current diis error    =  3.211D-05
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.2048583011
+           Electrons(/UC)        =             12.0000000000
+           Current HOMO-LUMO gap =     0.20215E+00
+         ----------------------------------------------------------
+          RMS of difference density     =  7.163D-07
+          SCF energy change             = -5.023D-09
+          Free energy change            = -5.023D-09
+          new damping factor            =      0.150
+  
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =          75.3114673368    |
+              | COULOMB ENERGY       =        -140.6546924799    |
+              | EXCH. & CORR. ENERGY =         -10.8711521361    |
+              |==================================================|
+              | TOTAL ENERGY         =         -76.2143772793    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =         -76.2143772793    |
+              | ENERGY (sigma->0)    =         -76.2143772793    |
+              +--------------------------------------------------+
+  
+               
+              +--------------------------------------------------+
+              |       SCF converged - final SCF iteration        |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =    12.00000000000002
+           
+          Numerical integration of the XC term:
+          Number of electrons          =    12.00010844916835
+           
+  
+              SCF converged within      8 cycles.
+  
+              +--------------------------------------------------+
+              |                FINAL ENERGIES                    |
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =          75.3114096158    |
+              | COULOMB ENERGY       =        -140.6546428011    |
+              | EXCH. & CORR. ENERGY =         -10.8711440941    |
+              |==================================================|
+              | TOTAL ENERGY         =         -76.2143772794    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =         -76.2143772794    |
+              | ENERGY (sigma->0)    =         -76.2143772794    |
+              +--------------------------------------------------+
+  
+  
+         ------------------ Fermi Level Statistics ----------------
+             Lowest unoccupied band =       -0.058869
+             Highest occupied band  =       -0.261016
+             Band gap               =        0.202147
+             Band gap middle        =       -0.159942
+             Fermi level            =       -0.204858
+         ----------------------------------------------------------
+
+  : there is no data group $energy 
+
+
+  : $end is missing 
+
+
+ orbitals $scfmo  will be written to file mos
+
+     Translation projected out of the gradient vector
+
+
+  : data group $grad  is missing 
+
+   ***  cartesian gradients written onto   ***
+
+    ------------------------------------------------------------------------
+    RIPER profiling                cpu                    wall         ratio
+    ------------------------------------------------------------------------
+    module                         sec     %               sec     %
+    ------------------------------------------------------------------------
+    RIPER                        16.7   99.99           17.8  100.00   0.9
+    Preliminaries                 0.1    0.34            0.6    3.10   0.1
+    BANDS init                    0.0    0.05            0.1    0.55   0.1
+    DFT grid setup                0.6    3.34            0.6    3.13   1.0
+    DFT system grid               0.5    3.29            0.5    3.09   1.0
+    PQ matrix                     0.0    0.14            0.0    0.13   1.0
+    PQ CFF                        0.0    0.11            0.0    0.11   1.0
+    SCF                          13.1   78.59           13.6   76.40   1.0
+    jmat nuclear                  0.2    1.34            0.2    1.26   1.0
+    SCF looop                    12.9   77.17           13.3   74.67   1.0
+    XC matrix                     9.2   55.41            9.2   52.03   1.0
+    Coulomb total                 3.6   21.47            3.6   20.15   1.0
+    gamma vector                  2.4   14.39            2.4   13.51   1.0
+    gamma CFF                     0.3    1.56            0.3    1.46   1.0
+    gamma CNF FF                  0.7    4.05            0.7    3.79   1.0
+    gamma CNF FF mom              0.3    1.58            0.3    1.48   1.0
+    gamma CNF FF p. 1             0.0    0.14            0.0    0.14   1.0
+    gamma CNF FF p. 2             0.4    2.27            0.4    2.12   1.0
+    gamma CNF NF                  1.5    8.79            1.5    8.26   1.0
+    gamma CNF NF p. 1             1.3    7.94            1.3    7.47   1.0
+    gamma CNF NF p. 2             0.1    0.84            0.1    0.79   1.0
+    Coulomb matrix                1.2    7.07            1.2    6.63   1.0
+    jmat CFF                      0.3    1.57            0.3    1.47   1.0
+    jmat CNF FF                   0.7    3.94            0.7    3.71   1.0
+    jmat CNF FF p. 2              0.4    2.25            0.4    2.11   1.0
+    jmat CNF FF p. 3              0.0    0.11            0.0    0.10   1.0
+    jmat CNF NF                   0.1    0.34            0.1    0.31   1.0
+    elec. en. aux                 0.2    1.21            0.2    1.14   1.0
+    DIIS                          0.0    0.07            0.1    0.73   0.1
+    MO dump                       0.0    0.11            0.3    1.69   0.1
+    mos dump                      0.0    0.02            0.0    0.18   0.1
+    Gradient                      2.9   17.43            2.9   16.56   1.0
+    grad XC                       0.9    5.58            0.9    5.24   1.0
+    grad Coulomb                  2.0   11.82            2.0   11.09   1.0
+    grad CFF                      0.2    0.94            0.2    0.89   1.0
+    CFF drho                      0.1    0.77            0.1    0.72   1.0
+    grad FF CNF                   0.3    1.97            0.3    1.84   1.0
+    CNF FF dnuc                   0.1    0.46            0.1    0.43   1.0
+    CNF FF daux                   0.1    0.46            0.1    0.43   1.0
+    CNF FF drho                   0.2    1.05            0.2    0.98   1.0
+    grad NF CNF                   1.5    8.91            1.5    8.36   1.0
+    CNF NF drhoaux                0.9    5.62            0.9    5.28   1.0
+    CNF NF drhonuc                0.5    3.22            0.5    3.01   1.0
+    ------------------------------------------------------------------------
+    sum                          76.5  458.29           79.5  447.13   1.0
+    ------------------------------------------------------------------------
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :  16.70 seconds
+         total wall-time :  17.81 seconds
+    ------------------------------------------------------------------------
+
+   ****  riper : all done  ****
+
+
+    2023-01-25 00:22:47.201 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/riper/h_chain/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/riper/h_chain/ref_output.json
new file mode 100644
index 0000000..6b7e770
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/riper/h_chain/ref_output.json
@@ -0,0 +1,138 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "ScfOutput",
+  "@version": "1.3.0",
+  "dft": null,
+  "scf": null,
+  "energies": {
+    "@module": "turbomoleio.output.data",
+    "@class": "ScfEnergiesData",
+    "@version": "1.3.0",
+    "total_energy": -1.1595574974,
+    "kinetic_energy": 1.0583304493,
+    "potential_energy": null,
+    "virial_theorem": null,
+    "wavefunction_norm": null,
+    "coulomb_energy": -1.5316608497,
+    "xc_energy": -0.686227097,
+    "ts_energy": -0.0,
+    "free_energy": -1.1595574974,
+    "sigma0_energy": -1.1595574974
+  },
+  "electrostatic": null,
+  "geometry": {
+    "@module": "turbomoleio.output.data",
+    "@class": "GeometryData",
+    "@version": "1.3.0",
+    "center_of_mass": [
+      1.88972612,
+      0.5,
+      0.5
+    ],
+    "center_of_charge": [
+      1.88972612,
+      0.5,
+      0.5
+    ],
+    "molecule": {
+      "@module": "pymatgen.core.structure",
+      "@class": "Molecule",
+      "charge": 0.0,
+      "spin_multiplicity": 1,
+      "sites": [
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            0.4999999987760739,
+            0.2645886054515,
+            0.2645886054515
+          ],
+          "properties": {}
+        },
+        {
+          "name": "H",
+          "species": [
+            {
+              "element": "H",
+              "occu": 1
+            }
+          ],
+          "xyz": [
+            1.500000001619994,
+            0.2645886054515,
+            0.2645886054515
+          ],
+          "properties": {}
+        }
+      ]
+    }
+  },
+  "basis": null,
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:24.734000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:27.485000"
+    },
+    "cpu_time": 0.5,
+    "wall_time": 2.83
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "riper"
+  },
+  "cosmo": null,
+  "spin": {
+    "@module": "turbomoleio.output.data",
+    "@class": "SpinData",
+    "@version": "1.3.0",
+    "unrestricted": false,
+    "s2": null
+  },
+  "integral": null,
+  "smearing": null,
+  "symmetry": null,
+  "periodicity": {
+    "@module": "turbomoleio.output.data",
+    "@class": "PeriodicityData",
+    "@version": "1.3.0",
+    "periodicity": 1,
+    "lattice_params": [
+      2.0000000003960676
+    ],
+    "shortest_interatomic_distance": 0.999986175443399,
+    "direct_space_vectors": [
+      [
+        2.0000000003960676,
+        0.0,
+        0.0
+      ]
+    ],
+    "reciprocal_space_vectors": [
+      [
+        3.1415926569535033,
+        -0.0,
+        -0.0
+      ]
+    ]
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/riper/h_chain/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/riper/h_chain/ref_parser.json
new file mode 100644
index 0000000..eb1dce6
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/riper/h_chain/ref_parser.json
@@ -0,0 +1,122 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "riper",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:24.734000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      1.88972612,
+      0.5,
+      0.5
+    ],
+    "center_of_charge": [
+      1.88972612,
+      0.5,
+      0.5
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.94486306,
+        0.5,
+        0.5
+      ],
+      [
+        2.83458919,
+        0.5,
+        0.5
+      ]
+    ],
+    "species": [
+      "h",
+      "h"
+    ],
+    "charges": [
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0
+    ]
+  },
+  "basis": null,
+  "symmetry": null,
+  "cosmo_header": null,
+  "density_functional_data": null,
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": null,
+  "scf_iterations": null,
+  "scf_energies": null,
+  "cosmo_results": null,
+  "electrostatic_moments": null,
+  "timings": {
+    "cpu_time": 0.5,
+    "wall_time": 2.83,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:22:27.485000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": null,
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": null,
+  "relax_info": null,
+  "relax_gradient_values": null,
+  "relax_conv_info": null,
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": {
+    "total_energy": -1.1595574974,
+    "kinetic_energy": 1.0583304493,
+    "coulomb_energy": -1.5316608497,
+    "xc_energy": -0.686227097,
+    "ts_energy": -0.0,
+    "free_energy": -1.1595574974,
+    "sigma0_energy": -1.1595574974
+  },
+  "periodicity_data": {
+    "periodicity": 1,
+    "tm_lattice_params": [
+      3.77945225
+    ],
+    "shortest_interatomic_distance": 1.8897,
+    "direct_space_vectors": [
+      [
+        3.77945225,
+        0.0,
+        0.0
+      ]
+    ],
+    "reciprocal_space_vectors": [
+      [
+        1.66245924,
+        -0.0,
+        -0.0
+      ]
+    ]
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/riper/h_chain/riper.log b/turbomoleio/testfiles/outputs/TM_v7.6/riper/h_chain/riper.log
new file mode 100644
index 0000000..68f665e
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/riper/h_chain/riper.log
@@ -0,0 +1,650 @@
+
+ riper (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:22:24.734 
+
+ Number of MKL threads:      1
+
+   *************************************************************************
+   dscf                                                                     
+   *************************************************************************
+
+
+
+              assign orbital basis set names as defaults
+              read basis sets from /projects/matgenix/COMMON/software/TURBOMOLE/evaluation_license/TURBOMOLE_76/jbasen/
+              (basis sets have been saved in file auxbasis)
+    
+    *************************************************************************
+    *************************************************************************
+    ***            _            _                   _     _               ***
+    ***           | |_ _  _ _ _| |__  ___ _ __  ___| |___( )___           ***
+    ***           |  _| || | '_| '_ \/ _ \ '  \/ _ \ / -_)/(_-<           ***
+    ***            \__|\_,_|_| |_.__/\___/_|_|_\___/_\___| /__/           ***
+    ***                      ___   ___                                    ***
+    ***             //   ) )    / /    //   ) ) //   / /  //   ) )        ***
+    ***            //___/ /    / /    //___/ / //____    //___/ /         ***
+    ***           / ___ (     / /    / ____ / / ____    / ___ (           ***
+    ***          //   | |    / /    //       //        //   | |           ***
+    ***         //    | | __/ /___ //       //____/ / //    | |           ***
+    ***                                                                   ***
+    *************************************************************************
+    *************************************************************************
+    *************************** PROGRAM RIPER *******************************
+    ****** Density Functional Theory with periodic boundary conditions ******
+    ******                                                             ******
+    ****** Developed by the groups in Jena   (M. Sierka)               ******
+    ******                        and Munich (A. Burow)                ******
+    *************************************************************************
+    
+    
+                               References:                                  
+    
+    (1) General implementation:                                             
+        R. Lazarski, A. M. Burow, M. Sierka                                 
+        Density Functional Theory for Molecular and Periodic Systems Using  
+        Density Fitting and Continuous Fast Multipole Methods               
+        J. Chem. Theory Comput. 2015, 11, 3029-3041                         
+        R. Lazarski, A. M. Burow, L. Grajciar, M. Sierka                    
+        Density Functional Theory for Molecular and Periodic Systems Using  
+        Density Fitting and Continuous Fast Multipole Methods: Analytical   
+        Gradients                                                           
+        J. Comput. Chem. 2016, 57, 2518–2526                                
+    (2) DFT implementation:                                                 
+        A. M. Burow, M. Sierka                                              
+        Linear Scaling Hierarchical Integration Scheme For the              
+        Exchange-Correlation Term in Molecular and Periodic Systems         
+        J. Chem. Theory Comput. 2011, 7, 3097-3104                          
+    (3) RI/DF approximation:                                                
+        A. M. Burow, M. Sierka, F. Mohamed                                  
+        Resolution of Identity Approximation for the Coulomb Term in        
+        Molecular and Periodic Systems                                      
+        J. Chem. Phys. 2009, 131, 214101/1-214101/6                         
+    (4) Low-Memory Iterative Density Fitting (LMIDF) method:                
+        L. Grajciar                                                         
+        Low-Memory Iterative Density Fitting                                
+        J. Comput. Chem. 2015, 36, 1521-1535                                
+    
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.94486306    0.50000000    0.50000000    h      1.000     0
+          2.83458919    0.50000000    0.50000000    h      1.000     0
+ 
+       center of nuclear mass  :    1.88972612    0.50000000    0.50000000
+       center of nuclear charge:    1.88972612    0.50000000    0.50000000
+
+
+              +--------------------------------------------------+
+              | Periodic system found: PBC structure information |
+              +--------------------------------------------------+
+
+                           Cell parameters (au,deg.)
+   +-------------------------------------------------------------------------
+   |      |a|                                                                |
+   +-------------------------------------------------------------------------
+       3.77945225
+   +-------------------------------------------------------------------------
+
+       Shortest interatomic distance (bohr):           1.8897
+
+       Periodicity in 1 dimensions
+
+       Direct space cell vectors (au):
+               a      3.77945225      0.00000000      0.00000000
+
+       Reciprocal space cell vectors (au):
+               a      1.66245924     -0.00000000     -0.00000000
+
+              +--------------------------------------------------+
+              |        Fractional crystal coordinates            |
+              +--------------------------------------------------+
+
+                atom            fractional coordinates
+                  h     0.25000000    0.50000000    0.50000000
+                  h     0.75000000    0.50000000    0.50000000
+
+   * BASIS SET information:
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    h        2      4      2   def-SV(P)   [2s|4s]
+   ---------------------------------------------------------------------------
+   total:    2      8      4
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :    4
+   total number of contracted shells         :    4
+   total number of cartesian basis functions :    4
+   total number of SCF-basis functions       :    4
+
+
+   * AUXILIARY RI-J BASIS SET information:
+
+              +--------------------------------------------------+
+              |               basis set information              |
+              +--------------------------------------------------+
+
+              we will work with the 1s 3p 5d 7f 9g ... basis set
+              ...i.e. with spherical basis functions...
+
+   type   atoms  prim   cont   basis
+   ---------------------------------------------------------------------------
+    h        2     10      5   def-SV(P)   [2s1p|4s2p]
+   ---------------------------------------------------------------------------
+   total:    2     20     10
+   ---------------------------------------------------------------------------
+
+   total number of primitive shells          :    6
+   total number of contracted shells         :    6
+   total number of cartesian basis functions :   10
+   total number of SCF-basis functions       :   10
+
+               
+              +--------------------------------------------------+
+              |                 K-POINT MESH                     |
+              +--------------------------------------------------+
+               
+       Total number of k points used for density integration:      4
+       Number of symmetry distinct k points used:                  2
+
+       Reciprocal space cell vector (au):
+               a      1.66245924     -0.00000000     -0.00000000
+       Number of k-points along this vector:     4
+       Fractional coordinates:
+         -0.3750  -0.1250   0.1250   0.3750
+               
+              +--------------------------------------------------+
+              |       Summary of SCF and related options         |
+              +--------------------------------------------------+
+               
+       Energy and gradient calculation 
+       Translation/rotation projected out of the gradient vector 
+       Diagonalization of overlap matrices 
+       Threshold for neglect of eigenvalues of overlap matrices:   0.1000E-05
+       Diagonalization method set to:                                2
+       Maximum number of SCF iterations included in the DIIS:        4
+       Automatic orbital shift for HOMO-LUMO gap below:           0.1000E+00
+
+       Fractional occupation numbers with Gaussian smearing 
+         width of the smearing:                                   0.1000E-01
+               
+              +--------------------------------------------------+
+              |      SCREENING OF BASIS FUNCTION PRODUCTS        |
+              +--------------------------------------------------+
+               
+         Threshold for shell products neglect:          0.8E-10
+         Tolerance for shell products extents:          0.1E-07
+         The biggest integral is expected to be:        0.9E+00
+         Number of {mu,nu,L} shell products:                 82
+         Number of direct lattice vectors:                   11
+        
+               
+              +--------------------------------------------------+
+              |             INITIAL ORBITALS/BANDS               |
+              +--------------------------------------------------+
+               
+
+ reading orbital data $scfmo  from file mos
+ orbital characterization : expanded
+
+  Diagonalization of the overlap matrix requested 
+    Threshold for eigenvalues:    0.1000E-05
+    Total number of vectors:           4
+    Largest eigenvalue:          0.5087E+01
+    - for the k-point:                1
+    Smallest eigenvalue:         0.4503E-04
+    - for the k-point:                1
+    Largest number of vectors:        4
+    - for the k-point:                1
+    Smallest number of vectors:       4
+    - for the k-point:                1
+
+  BANDS have been orthonormalized
+               
+              +--------------------------------------------------+
+              |           DENSITY FUNCTIONAL THEORY              |
+              +--------------------------------------------------+
+               
+       DFT calculation will be performed
+        
+ B-P86 functional
+ exchange:    LDA + Becke (B88)
+ correlation: LDA (VWN) + Perdew (P86)
+               
+              +--------------------------------------------------+
+              |              NUMERICAL INTEGRATION               |
+              +--------------------------------------------------+
+               
+       Will use smaller grid during SCF iterations and a grid
+       of size 3 for the last iteration.
+        
+       Integration of exchange-correlation term is performed with
+       Stratmann/Scuseria renormalization.
+       Specified sharpness parameter is .64000D+00.
+       Calculation of weight derivatives is switched OFF
+       Maximum number of grid points per atom:             5340
+       Total number of grid points of the system:          9668
+               
+              +--------------------------------------------------+
+              |        CONTINUOUS FAST MULTIPOLE METHOD          |
+              +--------------------------------------------------+
+               
+   Continuous Fast Multipole Method for the Coulomb term
+     order of multipole expansions:         20
+     well-separateness criterion:         3.0000
+     local multipole expansions switched on
+     local expansions incremented by:        2
+     total number of centers:               90
+     number of octree levels:                3
+     number of boxes at all levels:          5
+     max. number of NF boxes per box:        2
+     length of the lowest level box:     20.2579
+     length of the highest level box:    81.0317
+ 
+   Periodic boundary conditions - crystal field construction:
+     extent of the nuclei:              0.9449
+     extent of electron density:       18.9160
+     extent of auxiliary density:       8.8476
+     final crystal field radius:       42.5432
+     number of lattice vectors:           23
+ 
+   RI core memory information
+     core memory allocated for RI integrals:           1 MB
+     maximum memory needed for RI integrals:           1 MB
+ 
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.5746133979
+           Electrons(/UC)        =              2.0000000000
+           Current HOMO-LUMO gap =     0.26325E+01
+         ----------------------------------------------------------
+               
+              +--------------------------------------------------+
+              |                SCF iteration    1                |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =     2.00000000000000
+           
+          Numerical integration of the XC term:
+          Number of electrons          =     2.00000041814216
+           
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.3831765531
+           Electrons(/UC)        =              2.0000000000
+           Current HOMO-LUMO gap =     0.82782E+00
+         ----------------------------------------------------------
+          SCF energy change             = -1.315D+00
+          Free energy change            = -1.315D+00
+          new damping factor            =      0.300
+  
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =           0.5286647727    |
+              | COULOMB ENERGY       =          -1.2492006755    |
+              | EXCH. & CORR. ENERGY =          -0.5943184914    |
+              |==================================================|
+              | TOTAL ENERGY         =          -1.3148543942    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =          -1.3148543942    |
+              | ENERGY (sigma->0)    =          -1.3148543942    |
+              +--------------------------------------------------+
+  
+               
+              +--------------------------------------------------+
+              |                SCF iteration    2                |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =     2.00000000000000
+           
+          Numerical integration of the XC term:
+          Number of electrons          =     1.99999916825660
+           
+          Norm of current diis error    =  1.931D-01
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.2538426276
+           Electrons(/UC)        =              2.0000000000
+           Current HOMO-LUMO gap =     0.44257E+00
+         ----------------------------------------------------------
+          RMS of difference density     =  2.273D-02
+          SCF energy change             =  1.805D-01
+          Free energy change            =  1.805D-01
+          new damping factor            =      0.350
+  
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =           1.0225811473    |
+              | COULOMB ENERGY       =          -1.4855316589    |
+              | EXCH. & CORR. ENERGY =          -0.6714537996    |
+              |==================================================|
+              | TOTAL ENERGY         =          -1.1344043111    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =          -1.1344043111    |
+              | ENERGY (sigma->0)    =          -1.1344043111    |
+              +--------------------------------------------------+
+  
+               
+              +--------------------------------------------------+
+              |                SCF iteration    3                |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =     2.00000000000000
+           
+          Numerical integration of the XC term:
+          Number of electrons          =     1.99999908105518
+           
+          Norm of current diis error    =  7.603D-02
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.2418987379
+           Electrons(/UC)        =              2.0000000000
+           Current HOMO-LUMO gap =     0.36923E+00
+         ----------------------------------------------------------
+          RMS of difference density     =  5.877D-03
+          SCF energy change             = -2.124D-02
+          Free energy change            = -2.124D-02
+          new damping factor            =      0.300
+  
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =           1.0318005837    |
+              | COULOMB ENERGY       =          -1.5092764908    |
+              | EXCH. & CORR. ENERGY =          -0.6781645984    |
+              |==================================================|
+              | TOTAL ENERGY         =          -1.1556405055    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =          -1.1556405055    |
+              | ENERGY (sigma->0)    =          -1.1556405055    |
+              +--------------------------------------------------+
+  
+               
+              +--------------------------------------------------+
+              |                SCF iteration    4                |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =     2.00000000000000
+           
+          Numerical integration of the XC term:
+          Number of electrons          =     1.99999901881537
+           
+          Norm of current diis error    =  2.694D-02
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.2437597675
+           Electrons(/UC)        =              2.0000000000
+           Current HOMO-LUMO gap =     0.35116E+00
+         ----------------------------------------------------------
+          RMS of difference density     =  3.496D-03
+          SCF energy change             = -3.559D-03
+          Free energy change            = -3.559D-03
+          new damping factor            =      0.200
+  
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =           1.0465042170    |
+              | COULOMB ENERGY       =          -1.5228297957    |
+              | EXCH. & CORR. ENERGY =          -0.6828739619    |
+              |==================================================|
+              | TOTAL ENERGY         =          -1.1591995407    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =          -1.1591995407    |
+              | ENERGY (sigma->0)    =          -1.1591995407    |
+              +--------------------------------------------------+
+  
+               
+              +--------------------------------------------------+
+              |                SCF iteration    5                |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =     2.00000000000000
+           
+          Numerical integration of the XC term:
+          Number of electrons          =     1.99999898985567
+           
+          Norm of current diis error    =  8.187D-03
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.2467712866
+           Electrons(/UC)        =              2.0000000000
+           Current HOMO-LUMO gap =     0.34682E+00
+         ----------------------------------------------------------
+          RMS of difference density     =  1.271D-03
+          SCF energy change             = -3.357D-04
+          Free energy change            = -3.357D-04
+          new damping factor            =      0.100
+  
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =           1.0543165625    |
+              | COULOMB ENERGY       =          -1.5287450622    |
+              | EXCH. & CORR. ENERGY =          -0.6851067460    |
+              |==================================================|
+              | TOTAL ENERGY         =          -1.1595352457    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =          -1.1595352457    |
+              | ENERGY (sigma->0)    =          -1.1595352457    |
+              +--------------------------------------------------+
+  
+               
+              +--------------------------------------------------+
+              |                SCF iteration    6                |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =     2.00000000000000
+           
+          Numerical integration of the XC term:
+          Number of electrons          =     1.99999897719288
+           
+          Norm of current diis error    =  1.130D-03
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.2467947766
+           Electrons(/UC)        =              2.0000000000
+           Current HOMO-LUMO gap =     0.34603E+00
+         ----------------------------------------------------------
+          RMS of difference density     =  4.040D-04
+          SCF energy change             = -2.164D-05
+          Free energy change            = -2.164D-05
+          new damping factor            =      0.100
+  
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =           1.0578108332    |
+              | COULOMB ENERGY       =          -1.5312855113    |
+              | EXCH. & CORR. ENERGY =          -0.6860822057    |
+              |==================================================|
+              | TOTAL ENERGY         =          -1.1595568838    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =          -1.1595568838    |
+              | ENERGY (sigma->0)    =          -1.1595568838    |
+              +--------------------------------------------------+
+  
+               
+              +--------------------------------------------------+
+              |                SCF iteration    7                |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =     2.00000000000000
+           
+          Numerical integration of the XC term:
+          Number of electrons          =     1.99999897547376
+           
+          Norm of current diis error    =  9.298D-05
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.2467558524
+           Electrons(/UC)        =              2.0000000000
+           Current HOMO-LUMO gap =     0.34596E+00
+         ----------------------------------------------------------
+          RMS of difference density     =  8.385D-05
+          SCF energy change             = -6.085D-07
+          Free energy change            = -6.085D-07
+          new damping factor            =      0.100
+  
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =           1.0582897600    |
+              | COULOMB ENERGY       =          -1.5316315055    |
+              | EXCH. & CORR. ENERGY =          -0.6862157467    |
+              |==================================================|
+              | TOTAL ENERGY         =          -1.1595574923    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =          -1.1595574923    |
+              | ENERGY (sigma->0)    =          -1.1595574923    |
+              +--------------------------------------------------+
+  
+               
+              +--------------------------------------------------+
+              |                SCF iteration    8                |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =     2.00000000000000
+           
+          Numerical integration of the XC term:
+          Number of electrons          =     1.99999897534038
+           
+          Norm of current diis error    =  8.431D-06
+         ------------------ Fractional Occupations ----------------
+           Fermi level           =             -0.2469281571
+           Electrons(/UC)        =              2.0000000000
+           Current HOMO-LUMO gap =     0.34595E+00
+         ----------------------------------------------------------
+          RMS of difference density     =  9.439D-06
+          SCF energy change             = -5.108D-09
+          Free energy change            = -5.108D-09
+          new damping factor            =      0.150
+  
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =           1.0583270653    |
+              | COULOMB ENERGY       =          -1.5316584096    |
+              | EXCH. & CORR. ENERGY =          -0.6862261531    |
+              |==================================================|
+              | TOTAL ENERGY         =          -1.1595574974    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =          -1.1595574974    |
+              | ENERGY (sigma->0)    =          -1.1595574974    |
+              +--------------------------------------------------+
+  
+               
+              +--------------------------------------------------+
+              |       SCF converged - final SCF iteration        |
+              +--------------------------------------------------+
+  
+          Number of electrons from P*S  =     2.00000000000000
+           
+          Numerical integration of the XC term:
+          Number of electrons          =     1.99999897532827
+           
+  
+              SCF converged within      8 cycles.
+  
+              +--------------------------------------------------+
+              |                FINAL ENERGIES                    |
+              +--------------------------------------------------+
+              | KINETIC ENERGY       =           1.0583304493    |
+              | COULOMB ENERGY       =          -1.5316608497    |
+              | EXCH. & CORR. ENERGY =          -0.6862270970    |
+              |==================================================|
+              | TOTAL ENERGY         =          -1.1595574974    |
+              | T*S                  =          -0.0000000000    |
+              | FREE  ENERGY         =          -1.1595574974    |
+              | ENERGY (sigma->0)    =          -1.1595574974    |
+              +--------------------------------------------------+
+  
+  
+         ------------------ Fermi Level Statistics ----------------
+             Lowest unoccupied band =        0.041550
+             Highest occupied band  =       -0.304401
+             Band gap               =        0.345951
+             Band gap middle        =       -0.131426
+             Fermi level            =       -0.246928
+         ----------------------------------------------------------
+
+  : there is no data group $energy 
+
+
+  : $end is missing 
+
+
+ orbitals $scfmo  will be written to file mos
+
+     Translation projected out of the gradient vector
+
+
+  : data group $grad  is missing 
+
+   ***  cartesian gradients written onto   ***
+
+    ------------------------------------------------------------------------
+    RIPER profiling                cpu                    wall         ratio
+    ------------------------------------------------------------------------
+    module                         sec     %               sec     %
+    ------------------------------------------------------------------------
+    RIPER                         0.5   99.80            2.8   99.97   0.2
+    Preliminaries                 0.0    8.02            0.5   16.99   0.1
+    preescrening                  0.0    0.20            0.0    0.04   0.9
+    BANDS init                    0.0    1.00            0.2    7.36   0.0
+    DFT grid setup                0.0    5.41            0.0    0.97   1.0
+    DFT atomic grids              0.0    0.20            0.0    0.05   0.7
+    DFT system grid               0.0    4.81            0.0    0.85   1.0
+    DFT octree                    0.0    0.40            0.0    0.07   1.1
+    CFMM preliminaries            0.0    0.80            0.0    0.13   1.1
+    RI core setup                 0.0    0.20            0.0    0.03   1.0
+    PQ matrix                     0.0    0.40            0.0    0.08   0.9
+    PQ CFF                        0.0    0.40            0.0    0.07   1.0
+    SCF                           0.4   74.95            1.9   69.54   0.2
+    nuclear energy                0.0    0.20            0.0    0.03   1.0
+    jmat nuclear                  0.0    0.20            0.0    0.04   1.0
+    SCF looop                     0.4   73.15            1.8   63.68   0.2
+    XC matrix                     0.3   58.52            0.3   10.64   1.0
+    Coulomb total                 0.1   10.22            0.1    1.83   1.0
+    gamma vector                  0.0    4.81            0.0    0.86   1.0
+    gamma CFF                     0.0    1.40            0.0    0.22   1.2
+    gamma CNF FF                  0.0    2.20            0.0    0.47   0.9
+    gamma CNF FF mom              0.0    0.60            0.0    0.15   0.7
+    gamma CNF FF p. 1             0.0    0.60            0.0    0.09   1.1
+    gamma CNF FF p. 2             0.0    1.00            0.0    0.15   1.2
+    gamma CNF NF                  0.0    1.20            0.0    0.17   1.3
+    gamma CNF NF p. 1             0.0    0.80            0.0    0.10   1.4
+    gamma CNF NF p. 2             0.0    0.40            0.0    0.07   1.1
+    Coulomb matrix                0.0    5.41            0.0    0.96   1.0
+    jmat CFF                      0.0    1.20            0.0    0.19   1.2
+    jmat CNF FF                   0.0    2.00            0.0    0.39   0.9
+    jmat CNF FF p. 1              0.0    0.60            0.0    0.08   1.4
+    jmat CNF FF p. 2              0.0    0.80            0.0    0.13   1.1
+    jmat CNF FF p. 3              0.0    0.20            0.0    0.06   0.6
+    jmat CNF NF                   0.0    0.40            0.0    0.02   2.0
+    elec. en. aux                 0.0    1.80            0.0    0.36   0.9
+    DIIS                          0.0    1.60            0.2    5.98   0.0
+    SCF solve                     0.0    0.20            0.0    0.05   0.7
+    MO dump                       0.0    3.01            1.3   45.51   0.0
+    mos dump                      0.0    0.60            0.1    3.79   0.0
+    Gradient                      0.0    9.02            0.1    4.34   0.4
+    grad XC                       0.0    6.01            0.0    1.08   1.0
+    grad Coulomb                  0.0    2.40            0.0    0.45   1.0
+    grad CFF                      0.0    0.40            0.0    0.08   0.9
+    CFF dauxaux                   0.0    0.20            0.0    0.01   1.0
+    CFF drho                      0.0    0.20            0.0    0.06   0.6
+    grad FF CNF                   0.0    1.00            0.0    0.19   0.9
+    CNF FF dnuc                   0.0    0.40            0.0    0.08   0.9
+    CNF FF daux                   0.0    0.20            0.0    0.04   0.8
+    CNF FF drho                   0.0    0.40            0.0    0.07   1.0
+    grad NF CNF                   0.0    1.00            0.0    0.18   1.0
+    CNF NF drhoaux                0.0    0.60            0.0    0.11   1.0
+    CNF NF drhonuc                0.0    0.40            0.0    0.07   1.1
+    Properties                    0.0    0.00            0.0    0.43   0.0
+    ------------------------------------------------------------------------
+    sum                           2.0  391.98            9.4  339.52   0.2
+    ------------------------------------------------------------------------
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.50 seconds
+         total wall-time :   2.83 seconds
+    ------------------------------------------------------------------------
+
+   ****  riper : all done  ****
+
+
+    2023-01-25 00:22:27.485 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/statpt/aceton_cartesian/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/statpt/aceton_cartesian/ref_output.json
new file mode 100644
index 0000000..6af95ed
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/statpt/aceton_cartesian/ref_output.json
@@ -0,0 +1,87 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "StatptOutput",
+  "@version": "1.3.0",
+  "info": {
+    "@module": "turbomoleio.output.data",
+    "@class": "StatptData",
+    "@version": "1.3.0",
+    "max_trust_radius": 0.3,
+    "min_trust_radius": 0.001,
+    "init_trust_radius": 0.15,
+    "min_grad_norm_for_gdiis": 0.01,
+    "prev_steps_for_gdiis": 5,
+    "hessian_update_method": "BFGS",
+    "thr_energy_change": 1e-06,
+    "thr_max_displ": 0.001,
+    "thr_max_grad": 0.001,
+    "thr_rms_displ": 0.0005,
+    "thr_rms_grad": 0.0005,
+    "use_defaults": true,
+    "final_step_radius": 0.15
+  },
+  "gradients": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RelaxGradientsData",
+    "@version": "1.3.0",
+    "norm_cartesian": 0.0816359,
+    "norm_internal": null,
+    "max_internal": null
+  },
+  "convergence": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RelaxConvergenceData",
+    "@version": "1.3.0",
+    "energy_change": {
+      "value": 192.9994516,
+      "thr": 1e-06,
+      "conv": false
+    },
+    "rms_displ": {
+      "value": 0.0273861,
+      "thr": 0.0005,
+      "conv": false
+    },
+    "max_displ": {
+      "value": 0.101343,
+      "thr": 0.001,
+      "conv": false
+    },
+    "rms_grad": {
+      "value": 0.0149046,
+      "thr": 0.0005,
+      "conv": false
+    },
+    "max_grad": {
+      "value": 0.0551553,
+      "thr": 0.001,
+      "conv": false
+    }
+  },
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:23:23.756000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:23:23.962000"
+    },
+    "cpu_time": 0.03,
+    "wall_time": 0.24
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "statpt"
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/statpt/aceton_cartesian/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/statpt/aceton_cartesian/ref_parser.json
new file mode 100644
index 0000000..e6936d3
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/statpt/aceton_cartesian/ref_parser.json
@@ -0,0 +1,202 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "statpt",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:23:23.756000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      -0.0,
+      0.0,
+      0.0
+    ],
+    "center_of_charge": [
+      -0.00071328,
+      0.15355432,
+      0.0
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.04340035,
+        -2.43303953,
+        0.0
+      ],
+      [
+        2.40289845,
+        1.33092842,
+        0.0
+      ],
+      [
+        -2.44869437,
+        1.25914649,
+        0.0
+      ],
+      [
+        -0.00810063,
+        -0.18289217,
+        0.0
+      ],
+      [
+        2.09020694,
+        3.35088178,
+        0.0
+      ],
+      [
+        -4.02779836,
+        -0.02916167,
+        0.0
+      ],
+      [
+        3.51545227,
+        0.83515949,
+        1.64389798
+      ],
+      [
+        3.51545227,
+        0.83515949,
+        -1.64389798
+      ],
+      [
+        -2.56998075,
+        2.4714595,
+        1.64993688
+      ],
+      [
+        -2.56998075,
+        2.4714595,
+        -1.64993688
+      ]
+    ],
+    "species": [
+      "o",
+      "c",
+      "c",
+      "c",
+      "h",
+      "h",
+      "h",
+      "h",
+      "h",
+      "h"
+    ],
+    "charges": [
+      8.0,
+      6.0,
+      6.0,
+      6.0,
+      1.0,
+      1.0,
+      1.0,
+      1.0,
+      1.0,
+      1.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0,
+      0,
+      0,
+      0,
+      0,
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": null,
+  "symmetry": null,
+  "cosmo_header": null,
+  "density_functional_data": null,
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": null,
+  "scf_iterations": null,
+  "scf_energies": null,
+  "cosmo_results": null,
+  "electrostatic_moments": null,
+  "timings": {
+    "cpu_time": 0.03,
+    "wall_time": 0.24,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:23:23.962000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": null,
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": {
+    "max_trust_radius": 0.3,
+    "min_trust_radius": 0.001,
+    "init_trust_radius": 0.15,
+    "min_grad_norm_for_gdiis": 0.01,
+    "prev_steps_for_gdiis": 5,
+    "hessian_update_method": "BFGS",
+    "thr_energy_change": 1e-06,
+    "thr_max_displ": 0.001,
+    "thr_max_grad": 0.001,
+    "thr_rms_displ": 0.0005,
+    "thr_rms_grad": 0.0005,
+    "use_defaults": true,
+    "final_step_radius": 0.15
+  },
+  "relax_info": null,
+  "relax_gradient_values": {
+    "norm_cartesian": 0.0816359,
+    "norm_internal": null,
+    "max_internal": null
+  },
+  "relax_conv_info": {
+    "energy_change": {
+      "value": 192.9994516,
+      "thr": 1e-06,
+      "conv": false
+    },
+    "rms_displ": {
+      "value": 0.0273861,
+      "thr": 0.0005,
+      "conv": false
+    },
+    "rms_grad": {
+      "value": 0.0149046,
+      "thr": 0.0005,
+      "conv": false
+    },
+    "max_displ": {
+      "value": 0.101343,
+      "thr": 0.001,
+      "conv": false
+    },
+    "max_grad": {
+      "value": 0.0551553,
+      "thr": 0.001,
+      "conv": false
+    }
+  },
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/statpt/aceton_cartesian/statpt.log b/turbomoleio/testfiles/outputs/TM_v7.6/statpt/aceton_cartesian/statpt.log
new file mode 100644
index 0000000..777d632
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/statpt/aceton_cartesian/statpt.log
@@ -0,0 +1,132 @@
+
+ statpt (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:23:23.756 
+
+
+
+                           this is S T A T P T   
+
+
+                     hessian and coordinate update for
+                          stationary point search 
+
+                     by barbara unterreiner, marek sierka,
+                           and reinhart ahlrichs
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                  germany
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.04340035   -2.43303953    0.00000000    o      8.000     0
+          2.40289845    1.33092842    0.00000000    c      6.000     0
+         -2.44869437    1.25914649    0.00000000    c      6.000     0
+         -0.00810063   -0.18289217    0.00000000    c      6.000     0
+          2.09020694    3.35088178    0.00000000    h      1.000     0
+         -4.02779836   -0.02916167    0.00000000    h      1.000     0
+          3.51545227    0.83515949    1.64389798    h      1.000     0
+          3.51545227    0.83515949   -1.64389798    h      1.000     0
+         -2.56998075    2.47145950    1.64993688    h      1.000     0
+         -2.56998075    2.47145950   -1.64993688    h      1.000     0
+ 
+       center of nuclear mass  :   -0.00000000    0.00000000    0.00000000
+       center of nuclear charge:   -0.00071328    0.15355432    0.00000000
+  Keyword $statpt not found - using default options
+ 
+        ***************  Stationary point options ******************
+        ************************************************************
+           Maximum allowed trust radius:           3.000000E-01
+           Minimum allowed trust radius:           1.000000E-03
+           Initial trust radius:                   1.500000E-01
+           GDIIS used if gradient norm <           1.000000E-02
+           Number of previous steps for GDIIS:       5
+           Hessian update method:                  BFGS
+                        *** Convergence criteria ***                
+           Threshold for energy change:            1.000000E-06
+           Threshold for max displacement element: 1.000000E-03
+           Threshold for max gradient element :    1.000000E-03
+           Threshold for RMS of displacement:      5.000000E-04
+           Threshold for RMS of gradient:          5.000000E-04
+        ************************************************************
+ 
+
+  Keyword $statp missing in file 
+
+  Keyword $statpt not found - using default options
+
+  Keyword $optinfo  missing in file 
+
+  *************************************************************************
+   ATOM                      CARTESIAN COORDINATES
+    1 o       0.04340035000000     -2.43303953000000      0.00000000000000
+    2 c       2.40289845000000      1.33092842000000      0.00000000000000
+    3 c      -2.44869437000000      1.25914649000000      0.00000000000000
+    4 c      -0.00810063000000     -0.18289217000000      0.00000000000000
+    5 h       2.09020694000000      3.35088178000000      0.00000000000000
+    6 h      -4.02779836000000     -0.02916167000000      0.00000000000000
+    7 h       3.51545227000000      0.83515949000000      1.64389798000000
+    8 h       3.51545227000000      0.83515949000000     -1.64389798000000
+    9 h      -2.56998075000000      2.47145950000000      1.64993688000000
+   10 h      -2.56998075000000      2.47145950000000     -1.64993688000000
+  *************************************************************************
+   ATOM                      CARTESIAN GRADIENTS  
+    1 o      -0.00164111514958      0.05515525073984      0.00000000000162
+    2 c       0.00681095670646     -0.00225366708791      0.00000000000184
+    3 c      -0.00452997216625      0.00112020222220     -0.00000000000585
+    4 c       0.00135853177628     -0.03431185966166     -0.00000000000156
+    5 h       0.00225102959899     -0.01960723158657      0.00000000000148
+    6 h       0.01587170229090      0.01369377440813      0.00000000000022
+    7 h      -0.01086645865441      0.00545177551016     -0.01577167497440
+    8 h      -0.01086645865393      0.00545177550995      0.01577167497474
+    9 h       0.00080899188973     -0.01234826398811     -0.01481431704226
+   10 h       0.00080899188994     -0.01234826398835      0.01481431704227
+  *************************************************************************
+
+  norm of actual CARTESIAN gradient:  8.16359E-02
+
+  ENERGY =    -192.9994516105 a.u.; # of cycle =    1
+
+
+  Keyword $hessapprox missing in file 
+
+
+  USING DIAGONAL INITIAL HESSIAN
+  Diagonal elements set to:    0.50000
+  Number of zero Hessian eigenvalues:   6
+
+  Results of the TRO shift search
+  Final shift: -4.42393E-02 residual -2.91434E-16
+  Final step radius: 1.50000E-01
+
+      ****************************************************************** 
+                          CONVERGENCE INFORMATION
+
+                               Converged?     Value      Criterion
+             Energy change         no     192.9994516   0.0000010
+             RMS of displacement   no       0.0273861   0.0005000
+             RMS of gradient       no       0.0149046   0.0005000
+             MAX displacement      no       0.1013430   0.0010000
+             MAX gradient          no       0.0551553   0.0010000
+      ****************************************************************** 
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.03 seconds
+         total wall-time :   0.24 seconds
+    ------------------------------------------------------------------------
+
+   ****  statpt : all done  ****
+
+
+    2023-01-25 00:23:23.962 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/statpt/h3cbr_internal/ref_output.json b/turbomoleio/testfiles/outputs/TM_v7.6/statpt/h3cbr_internal/ref_output.json
new file mode 100644
index 0000000..483a454
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/statpt/h3cbr_internal/ref_output.json
@@ -0,0 +1,87 @@
+{
+  "@module": "turbomoleio.output.files",
+  "@class": "StatptOutput",
+  "@version": "1.3.0",
+  "info": {
+    "@module": "turbomoleio.output.data",
+    "@class": "StatptData",
+    "@version": "1.3.0",
+    "max_trust_radius": 0.3,
+    "min_trust_radius": 0.001,
+    "init_trust_radius": 0.15,
+    "min_grad_norm_for_gdiis": 0.01,
+    "prev_steps_for_gdiis": 5,
+    "hessian_update_method": "BFGS",
+    "thr_energy_change": 1e-06,
+    "thr_max_displ": 0.001,
+    "thr_max_grad": 0.001,
+    "thr_rms_displ": 0.0005,
+    "thr_rms_grad": 0.0005,
+    "use_defaults": true,
+    "final_step_radius": 0.0699353
+  },
+  "gradients": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RelaxGradientsData",
+    "@version": "1.3.0",
+    "norm_cartesian": 0.0320244,
+    "norm_internal": 0.0313254,
+    "max_internal": null
+  },
+  "convergence": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RelaxConvergenceData",
+    "@version": "1.3.0",
+    "energy_change": {
+      "value": 2614.0056596,
+      "thr": 1e-06,
+      "conv": false
+    },
+    "rms_displ": {
+      "value": 0.0403772,
+      "thr": 0.0005,
+      "conv": false
+    },
+    "max_displ": {
+      "value": 0.064963,
+      "thr": 0.001,
+      "conv": false
+    },
+    "rms_grad": {
+      "value": 0.0180857,
+      "thr": 0.0005,
+      "conv": false
+    },
+    "max_grad": {
+      "value": 0.0289148,
+      "thr": 0.001,
+      "conv": false
+    }
+  },
+  "run": {
+    "@module": "turbomoleio.output.data",
+    "@class": "RunData",
+    "@version": "1.3.0",
+    "host": "frontal3",
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:23:28.221000"
+    },
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:23:28.525000"
+    },
+    "cpu_time": 0.04,
+    "wall_time": 0.34
+  },
+  "tm": {
+    "@module": "turbomoleio.output.data",
+    "@class": "TurbomoleData",
+    "@version": "1.3.0",
+    "version": "7.6",
+    "build": null,
+    "executable": "statpt"
+  }
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/statpt/h3cbr_internal/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/statpt/h3cbr_internal/ref_parser.json
new file mode 100644
index 0000000..6501d41
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/statpt/h3cbr_internal/ref_parser.json
@@ -0,0 +1,162 @@
+{
+  "all_done": true,
+  "header": {
+    "executable": "statpt",
+    "host": "frontal3",
+    "tm_version": "7.6",
+    "tm_build": null,
+    "start_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:23:28.221000"
+    }
+  },
+  "centers": {
+    "center_of_mass": [
+      0.0,
+      0.0,
+      2.69459223
+    ],
+    "center_of_charge": [
+      0.0,
+      0.0,
+      2.50352177
+    ]
+  },
+  "coordinates": {
+    "coords": [
+      [
+        0.0,
+        0.0,
+        -0.34653371
+      ],
+      [
+        0.97212285,
+        1.68376616,
+        -0.98142628
+      ],
+      [
+        0.97212285,
+        -1.68376616,
+        -0.98142628
+      ],
+      [
+        -1.94424569,
+        0.0,
+        -0.98142628
+      ],
+      [
+        0.0,
+        0.0,
+        3.29081255
+      ]
+    ],
+    "species": [
+      "c",
+      "h",
+      "h",
+      "h",
+      "br"
+    ],
+    "charges": [
+      6.0,
+      1.0,
+      1.0,
+      1.0,
+      35.0
+    ],
+    "isotopes": [
+      0,
+      0,
+      0,
+      0,
+      0
+    ]
+  },
+  "basis": null,
+  "symmetry": null,
+  "cosmo_header": null,
+  "density_functional_data": null,
+  "rij_info": null,
+  "dftd": null,
+  "pre_scf_run": null,
+  "scf_iterations": null,
+  "scf_energies": null,
+  "cosmo_results": null,
+  "electrostatic_moments": null,
+  "timings": {
+    "cpu_time": 0.04,
+    "wall_time": 0.34,
+    "end_time": {
+      "@module": "datetime",
+      "@class": "datetime",
+      "string": "2023-01-25 00:23:28.525000"
+    }
+  },
+  "s2": null,
+  "is_uhf": false,
+  "fermi": null,
+  "integral": null,
+  "pre_escf_run": null,
+  "escf_iterations": null,
+  "escf_gs_total_en": null,
+  "escf_excitations": null,
+  "rdgrad_memory": null,
+  "gradient": null,
+  "egrad_excited_state": null,
+  "statpt_info": {
+    "max_trust_radius": 0.3,
+    "min_trust_radius": 0.001,
+    "init_trust_radius": 0.15,
+    "min_grad_norm_for_gdiis": 0.01,
+    "prev_steps_for_gdiis": 5,
+    "hessian_update_method": "BFGS",
+    "thr_energy_change": 1e-06,
+    "thr_max_displ": 0.001,
+    "thr_max_grad": 0.001,
+    "thr_rms_displ": 0.0005,
+    "thr_rms_grad": 0.0005,
+    "use_defaults": true,
+    "final_step_radius": 0.0699353
+  },
+  "relax_info": null,
+  "relax_gradient_values": {
+    "norm_cartesian": 0.0320244,
+    "norm_internal": 0.0313254,
+    "max_internal": null
+  },
+  "relax_conv_info": {
+    "energy_change": {
+      "value": 2614.0056596,
+      "thr": 1e-06,
+      "conv": false
+    },
+    "rms_displ": {
+      "value": 0.0403772,
+      "thr": 0.0005,
+      "conv": false
+    },
+    "rms_grad": {
+      "value": 0.0180857,
+      "thr": 0.0005,
+      "conv": false
+    },
+    "max_displ": {
+      "value": 0.064963,
+      "thr": 0.001,
+      "conv": false
+    },
+    "max_grad": {
+      "value": 0.0289148,
+      "thr": 0.001,
+      "conv": false
+    }
+  },
+  "aoforce_numerical_integration": null,
+  "aoforce_analysis": null,
+  "mp2_results": {
+    "energy": null
+  },
+  "riper_scf_energies": null,
+  "periodicity_data": null
+}
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/statpt/h3cbr_internal/statpt.log b/turbomoleio/testfiles/outputs/TM_v7.6/statpt/h3cbr_internal/statpt.log
new file mode 100644
index 0000000..1d6d56b
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/statpt/h3cbr_internal/statpt.log
@@ -0,0 +1,126 @@
+
+ statpt (frontal3) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021
+ Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe
+
+
+    2023-01-25 00:23:28.221 
+
+
+
+                           this is S T A T P T   
+
+
+                     hessian and coordinate update for
+                          stationary point search 
+
+                     by barbara unterreiner, marek sierka,
+                           and reinhart ahlrichs
+
+                          quantum chemistry group
+                          universitaet  karlsruhe
+                                  germany
+
+
+
+
+              +--------------------------------------------------+
+              | Atomic coordinate, charge and isotop information |
+              +--------------------------------------------------+
+
+                    atomic coordinates            atom    charge  isotop
+          0.00000000    0.00000000   -0.34653371    c      6.000     0
+          0.97212285    1.68376616   -0.98142628    h      1.000     0
+          0.97212285   -1.68376616   -0.98142628    h      1.000     0
+         -1.94424569    0.00000000   -0.98142628    h      1.000     0
+          0.00000000    0.00000000    3.29081255    br    35.000     0
+ 
+       center of nuclear mass  :    0.00000000    0.00000000    2.69459223
+       center of nuclear charge:    0.00000000    0.00000000    2.50352177
+  Keyword $statpt not found - using default options
+ 
+        ***************  Stationary point options ******************
+        ************************************************************
+           Maximum allowed trust radius:           3.000000E-01
+           Minimum allowed trust radius:           1.000000E-03
+           Initial trust radius:                   1.500000E-01
+           GDIIS used if gradient norm <           1.000000E-02
+           Number of previous steps for GDIIS:       5
+           Hessian update method:                  BFGS
+                        *** Convergence criteria ***                
+           Threshold for energy change:            1.000000E-06
+           Threshold for max displacement element: 1.000000E-03
+           Threshold for max gradient element :    1.000000E-03
+           Threshold for RMS of displacement:      5.000000E-04
+           Threshold for RMS of gradient:          5.000000E-04
+        ************************************************************
+ 
+
+  Keyword $statp missing in file 
+
+  Keyword $statpt not found - using default options
+     Number of symmetry restricted degrees of freedom:     4
+     Constituted by:     1 translational degrees of freedom
+                         0 rotational degrees of freedom
+                         3 internal degrees of freedom
+
+
+  Keyword $optinfo  missing in file 
+
+  *************************************************************************
+   ATOM                      CARTESIAN COORDINATES
+    1 c       0.00000000000000      0.00000000000000     -0.34653371221582
+    2 h       0.97212284572838      1.68376616000000     -0.98142627852278
+    3 h       0.97212284572838     -1.68376616000000     -0.98142627852278
+    4 h      -1.94424569145676      0.00000000000000     -0.98142627852278
+    5 br      0.00000000000000      0.00000000000000      3.29081254778418
+  *************************************************************************
+   ATOM                      CARTESIAN GRADIENTS  
+    1 c       0.00000000000000      0.00000000000000     -0.00697859407387
+    2 h      -0.00776359109247     -0.01344693422134      0.00622749282383
+    3 h      -0.00776359109247      0.01344693422134      0.00622749282383
+    4 h       0.01552718218493      0.00000000000000      0.00622749282383
+    5 br     -0.00000000000004      0.00000000000000     -0.01171476382997
+  *************************************************************************
+
+  norm of actual CARTESIAN gradient:  3.20244E-02
+  norm of actual INTERNAL  gradient:  3.13254E-02
+
+  ENERGY =   -2614.0056595560 a.u.; # of cycle =    1
+
+
+  Keyword $hessapprox missing in file 
+
+  Using approximate Hessian in internal coordinates
+  Number of zero Hessian eigenvalues:   0
+  Final step radius: 6.99353E-02
+
+  Transforming internal coordinate displacements to Cartesian space
+      Iteration   1 residual norm     6.993529E-02
+      Iteration   2 residual norm     1.754013E-04
+      Iteration   3 residual norm     1.256710E-08
+      Iteration   4 residual norm     5.721958E-16
+      Transformation converged
+      Residual norm:    5.721958E-16 after    4 iterations
+
+      ****************************************************************** 
+                          CONVERGENCE INFORMATION
+
+                               Converged?     Value      Criterion
+             Energy change         no    2614.0056596   0.0000010
+             RMS of displacement   no       0.0403772   0.0005000
+             RMS of gradient       no       0.0180857   0.0005000
+             MAX displacement      no       0.0649630   0.0010000
+             MAX gradient          no       0.0289148   0.0010000
+      ****************************************************************** 
+
+
+    ------------------------------------------------------------------------
+         total  cpu-time :   0.04 seconds
+         total wall-time :   0.34 seconds
+    ------------------------------------------------------------------------
+
+   ****  statpt : all done  ****
+
+
+    2023-01-25 00:23:28.525 
+
diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/tests_config.yaml b/turbomoleio/testfiles/outputs/TM_v7.6/tests_config.yaml
new file mode 100644
index 0000000..e2d712d
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/TM_v7.6/tests_config.yaml
@@ -0,0 +1,49 @@
+testlist:
+  aoforce:
+    - aceton_full
+  dscf:
+    - h2o_uhf
+#    - nh3_dftd1  # DFT-D1 is not working in Turbomole 7.6
+    - aceton_dftd3_tzvp
+    - nh3_cosmo_fermi
+    - h2o_std
+  egrad:
+    - h2o_sym
+    - h3cbr_nosym
+  escf:
+    - no3_ridft_cosmo
+    - h2o_ridft_rpat
+    - Al6_columns
+  grad:
+    - h2o_std
+  jobex:
+    - no3_ridft
+    - h2o_dscf
+    - h2o_mp2_ridft_rimp2
+    - h2o_mp2_dscf_mpgrad
+#    - h2o_mp2_dscf_mpgrad_cosmo
+    - h2o_mp2_dscf_mpgrad_cosmo_nosym
+  mpgrad:
+    - h2o_std_mp2
+    - h2o_std_mp2_gradient
+  rdgrad:
+    - h2o_dftd3-bj
+  relax:
+    - h2o_cartesian
+    - h2o_internal
+  ricc2:
+    - h2o_std_mp2
+  ridft:
+    - h2o_dftd3-bj_not_conv
+    - b28_many_irreps
+    - h2o_dftd2_marij
+    - nh3_rijk_libxc_m06
+  rimp2:
+    - h2o_std_mp2
+  riper:
+    - h_chain
+    - graphene
+    - bulk_LiH
+  statpt:
+    - aceton_cartesian
+    - h3cbr_internal
diff --git a/turbomoleio/testfiles/outputs/generation/aoforce/aceton_full/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/aoforce/aceton_full/TM_v7.5.1/basis
new file mode 100644
index 0000000..439a987
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/aoforce/aceton_full/TM_v7.5.1/basis
@@ -0,0 +1,57 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+c def-SV(P)
+# c     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  1238.4016938      0.54568832082E-02
+  186.29004992      0.40638409211E-01
+  42.251176346      0.18025593888
+  11.676557932      0.46315121755
+  3.5930506482      0.44087173314
+   1  s
+ 0.40245147363       1.0000000000
+   1  s
+ 0.13090182668       1.0000000000
+   3  p
+  9.4680970621      0.38387871728E-01
+  2.0103545142      0.21117025112
+ 0.54771004707      0.51328172114
+   1  p
+ 0.15268613795       1.0000000000
+   1  d
+ 0.80000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/aoforce/aceton_full/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/aoforce/aceton_full/TM_v7.5.1/control
new file mode 100644
index 0000000..e40ea54
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/aoforce/aceton_full/TM_v7.5.1/control
@@ -0,0 +1,66 @@
+$title
+dscf
+$symmetry cs
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   on
+ redundant  on
+ cartesian  off
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)
+c  2-4                                                                         \
+   basis =c def-SV(P)
+h  5-10                                                                        \
+   basis =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a'      1-13                                   ( 2 )
+ a"      1-3                                    ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$rundimensions
+   natoms=10
+   nbf(CAO)=72
+   nbf(AO)=68
+$last step     define
+$scfconv 8
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/aoforce/aceton_full/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/aoforce/aceton_full/TM_v7.5.1/coord
new file mode 100644
index 0000000..65264c5
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/aoforce/aceton_full/TM_v7.5.1/coord
@@ -0,0 +1,103 @@
+# RCS ################################################################
+# $Id: aceton,v 1.1 1992/04/14 14:49:59 chi Exp $
+# $Log: aceton,v $
+# Revision 1.1  1992/04/14 14:49:59  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.05814498280022     -3.50738391170279      0.00000000000000      o CO
+    2.43488578944689      0.35436813184278      0.00000000000000      c CO
+   -2.48030013244557      0.26702469015386      0.00000000000000      c CH
+   -0.00509976709382     -1.20231423481898      0.00000000000000      c CH
+    2.11408643451546      2.42830913126657      0.00000000000000      h CH
+   -4.10640228630994     -1.05476626438667      0.00000000000000      h CH
+    3.57887082870945     -0.16668275829718      1.68562205102722      h CH
+    3.57887082870945     -0.16668275829718     -1.68562205102722      h CH
+   -2.58652833916609      1.52406398711978      1.68701864708703      h CH
+   -2.58652833916609      1.52406398711978     -1.68701864708703      h CH
+$user-defined bonds
+$redundant
+     number_of_atoms            10
+     degrees_of_freedom         15
+     internal_coordinates       15
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    4    1           val=   2.30594
+   2 k  1.0000000000000 stre    2    5           val=   2.09861
+   3 k  1.0000000000000 stre    3    6           val=   2.09555
+   4 k  1.0000000000000 stre    4    3           val=   2.87847
+   5 k  1.0000000000000 stre    4    2           val=   2.89427
+   6 k  1.0000000000000 stre    3    9           val=   2.10653
+   7 k  0.4572630820230 bend    7    5    2      val=   0.96119
+        0.4572630820230 bend    8    5    2
+        0.3237205227023 bend    8    7    2
+       -0.3703582402046 bend    4    5    2
+       -0.4122261180054 bend    4    7    2
+       -0.4122261180054 bend    4    8    2
+   8 k  1.0000000000000 stre    2    7           val=   2.10274
+   9 k  0.4453099143499 bend    9    6    3      val=   0.81250
+        0.4453099143499 bend   10    6    3
+        0.3469841335560 bend   10    9    3
+       -0.3754687919630 bend    4    6    3
+       -0.4135355835267 bend    4    9    3
+       -0.4135355835267 bend    4   10    3
+  10 k -0.2729760557190 bend    7    5    2      val=   2.24724
+       -0.2729760557190 bend    8    5    2
+        0.7201074892330 bend    8    7    2
+       -0.4990666142853 bend    4    5    2
+        0.2041394920938 bend    4    7    2
+        0.2041394920938 bend    4    8    2
+  11 k -0.2992456910529 bend    9    6    3      val=   0.62813
+       -0.2992456910529 bend   10    6    3
+        0.7181824106524 bend   10    9    3
+       -0.4778115993765 bend    4    6    3
+        0.1959772095211 bend    4    9    3
+        0.1959772095211 bend    4   10    3
+  12 k  0.7071067811865 bend    3    1    4      val=   0.65014
+       -0.7071067811865 bend    2    1    4
+  13 k  1.0000000000000 bend    2    3    4      val= 116.76820
+  14 k  0.2203309768934 bend    9    6    3      val=   1.58530
+        0.2203309768934 bend   10    6    3
+       -0.4542895359154 bend   10    9    3
+       -0.6707389684000 bend    4    6    3
+        0.3511686027180 bend    4    9    3
+        0.3511686027180 bend    4   10    3
+  15 k  0.2209136892733 bend    7    5    2      val=  -0.63329
+        0.2209136892733 bend    8    5    2
+       -0.4826711064759 bend    8    7    2
+       -0.6527912496301 bend    4    5    2
+        0.3487739032403 bend    4    7    2
+        0.3487739032403 bend    4    8    2
+        15 non zero eigenvalues  of BmBt
+           1           3.983223815    1    0
+         1
+           2           3.811051072    2    0
+         2
+           3           3.186784166    3    0
+         3
+           4           3.127535950    4    0
+         4
+           5           2.230178626    5    0
+         5
+           6           1.674358680    6    0
+         6
+           7           0.885304761    7    0
+         7
+           8           0.857228060    8    0
+         8
+           9           0.678813798    9    0
+         9
+          10           0.672479508   10    0
+        10
+          11           0.551433905   11    0
+        11
+          12           0.339163781   12    0
+        12
+          13           0.287335600   13    0
+        13
+          14           0.253385116   14    0
+        14
+          15           0.057944156   15    0
+        15
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/aoforce/aceton_full/control b/turbomoleio/testfiles/outputs/generation/aoforce/aceton_full/control
index e40ea54..5d2f47f 100644
--- a/turbomoleio/testfiles/outputs/generation/aoforce/aceton_full/control
+++ b/turbomoleio/testfiles/outputs/generation/aoforce/aceton_full/control
@@ -1,5 +1,3 @@
-$title
-dscf
 $symmetry cs
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -19,9 +17,6 @@ h  5-10                                                                        \
    basis =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a'      1-13                                   ( 2 )
- a"      1-3                                    ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -63,4 +58,9 @@ $rundimensions
    nbf(AO)=68
 $last step     define
 $scfconv 8
+$title
+dscf
+$closed shells
+ a'      1-13                                   ( 2 )
+ a"      1-3                                    ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/aceton_dftd3_tzvp/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/dscf/aceton_dftd3_tzvp/TM_v7.5.1/basis
new file mode 100644
index 0000000..8f17b7b
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/dscf/aceton_dftd3_tzvp/TM_v7.5.1/basis
@@ -0,0 +1,79 @@
+$basis
+*
+o def-TZVP
+# o     (11s6p1d) / [5s3p1d]     {62111/411/1}
+*
+   6  s
+  27032.382631      0.21726302465E-03
+  4052.3871392      0.16838662199E-02
+  922.32722710      0.87395616265E-02
+  261.24070989      0.35239968808E-01
+  85.354641351      0.11153519115
+  31.035035245      0.25588953961
+   2  s
+  12.260860728      0.39768730901
+  4.9987076005      0.24627849430
+   1  s
+  1.1703108158       1.0000000000
+   1  s
+ 0.46474740994       1.0000000000
+   1  s
+ 0.18504536357       1.0000000000
+   4  p
+  63.274954801      0.60685103418E-02
+  14.627049379      0.41912575824E-01
+  4.4501223456      0.16153841088
+  1.5275799647      0.35706951311
+   1  p
+ 0.52935117943      0.44794207502
+   1  p
+ 0.17478421270      0.24446069663
+   1  d
+  1.2000000000       1.0000000000
+*
+c def-TZVP
+# c     (11s6p1d) / [5s3p1d]     {62111/411/1}
+*
+   6  s
+  13575.349682      0.22245814352E-03
+  2035.2333680      0.17232738252E-02
+  463.22562359      0.89255715314E-02
+  131.20019598      0.35727984502E-01
+  42.853015891      0.11076259931
+  15.584185766      0.24295627626
+   2  s
+  6.2067138508      0.41440263448
+  2.5764896527      0.23744968655
+   1  s
+ 0.57696339419       1.0000000000
+   1  s
+ 0.22972831358       1.0000000000
+   1  s
+ 0.95164440028E-01   1.0000000000
+   4  p
+  34.697232244      0.53333657805E-02
+  7.9582622826      0.35864109092E-01
+  2.3780826883      0.14215873329
+ 0.81433208183      0.34270471845
+   1  p
+ 0.28887547253      0.46445822433
+   1  p
+ 0.10056823671      0.24955789874
+   1  d
+ 0.80000000000       1.0000000000
+*
+h def-TZVP
+# h     (5s1p) / [3s1p]     {311/1}
+*
+   3  s
+  34.061341000      0.60251978000E-02
+  5.1235746000      0.45021094000E-01
+  1.1646626000      0.20189726000
+   1  s
+ 0.32723041000       1.0000000000
+   1  s
+ 0.10307241000       1.0000000000
+   1  p
+ 0.80000000000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/aceton_dftd3_tzvp/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/dscf/aceton_dftd3_tzvp/TM_v7.5.1/control
new file mode 100644
index 0000000..5ece1e1
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/dscf/aceton_dftd3_tzvp/TM_v7.5.1/control
@@ -0,0 +1,65 @@
+$title
+dscf
+$symmetry c1
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-TZVP
+c  2-4                                                                         \
+   basis =c def-TZVP
+h  5-10                                                                        \
+   basis =h def-TZVP
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a       1-16                                   ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$rundimensions
+   natoms=10
+   nbf(CAO)=116
+   nbf(AO)=112
+$last step     define
+$disp3
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/aceton_dftd3_tzvp/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/dscf/aceton_dftd3_tzvp/TM_v7.5.1/coord
new file mode 100644
index 0000000..270cb6e
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/dscf/aceton_dftd3_tzvp/TM_v7.5.1/coord
@@ -0,0 +1,20 @@
+# RCS ################################################################
+# $Id: aceton,v 1.1 1992/04/14 14:49:59 chi Exp $
+# $Log: aceton,v $
+# Revision 1.1  1992/04/14 14:49:59  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.04340035195667     -2.43303953005673      0.00000000000000      o CO
+    2.40289845461643      1.33092842109441      0.00000000000000      c CO
+   -2.44869436804036      1.25914649145556      0.00000000000000      c CH
+   -0.00810062594451     -0.18289217460735      0.00000000000000      c CH
+    2.09020693848844      3.35088177662976      0.00000000000000      h CH
+   -4.02779836029488     -0.02916167026231      0.00000000000000      h CH
+    3.51545226611740      0.83515949191596      1.64389798411415      h CH
+    3.51545226611740      0.83515949191596     -1.64389798411415      h CH
+   -2.56998074753163      2.47145950405360      1.64993688181532      h CH
+   -2.56998074753163      2.47145950405360     -1.64993688181532      h CH
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/aceton_dftd3_tzvp/control b/turbomoleio/testfiles/outputs/generation/dscf/aceton_dftd3_tzvp/control
index 5ece1e1..cc68fab 100644
--- a/turbomoleio/testfiles/outputs/generation/dscf/aceton_dftd3_tzvp/control
+++ b/turbomoleio/testfiles/outputs/generation/dscf/aceton_dftd3_tzvp/control
@@ -1,5 +1,3 @@
-$title
-dscf
 $symmetry c1
 $user-defined bonds    file=coord
 $coord    file=coord
@@ -18,8 +16,6 @@ h  5-10                                                                        \
    basis =h def-TZVP
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a       1-16                                   ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -62,4 +58,8 @@ $rundimensions
    nbf(AO)=112
 $last step     define
 $disp3
+$title
+dscf
+$closed shells
+ a       1-16                                   ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/basis b/turbomoleio/testfiles/outputs/generation/dscf/h2o_std/TM_v7.5.1/basis
similarity index 100%
rename from turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/basis
rename to turbomoleio/testfiles/outputs/generation/dscf/h2o_std/TM_v7.5.1/basis
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/h2o_std/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/dscf/h2o_std/TM_v7.5.1/control
new file mode 100644
index 0000000..373686d
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/dscf/h2o_std/TM_v7.5.1/control
@@ -0,0 +1,66 @@
+$title
+dscf
+$symmetry c2v
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$intdef    file=coord
+$optimize
+ internal   on
+ redundant  off
+ cartesian  off
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a1      1-3                                    ( 2 )
+ b1      1                                      ( 2 )
+ b2      1                                      ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/h2o_std/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/dscf/h2o_std/TM_v7.5.1/coord
new file mode 100644
index 0000000..fcfd9aa
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/dscf/h2o_std/TM_v7.5.1/coord
@@ -0,0 +1,30 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892405437      o
+    1.41713420892173      0.00000000000000      0.36278946202719      h
+   -1.41713420892173      0.00000000000000      0.36278946202719      h
+$intdef
+# definitions of internal coordinates
+   1 k  1.0000000000000 stre    2    1           val=   1.78685
+   2 k  1.0000000000000 bend    2    3    1      val= 104.95100
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          2
+     internal_coordinates        2
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         2 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           0.796203512    2    0
+         2
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/h2o_std/control b/turbomoleio/testfiles/outputs/generation/dscf/h2o_std/control
index 373686d..466efad 100644
--- a/turbomoleio/testfiles/outputs/generation/dscf/h2o_std/control
+++ b/turbomoleio/testfiles/outputs/generation/dscf/h2o_std/control
@@ -1,5 +1,3 @@
-$title
-dscf
 $symmetry c2v
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -18,10 +16,6 @@ h  2-3                                                                         \
    basis =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a1      1-3                                    ( 2 )
- b1      1                                      ( 2 )
- b2      1                                      ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -63,4 +57,10 @@ $rundimensions
    nbf(CAO)=19
    nbf(AO)=18
 $last step     define
+$title
+dscf
+$closed shells
+ a1      1-3                                    ( 2 )
+ b1      1                                      ( 2 )
+ b2      1                                      ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/h2o_uhf/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/dscf/h2o_uhf/TM_v7.5.1/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/dscf/h2o_uhf/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/h2o_uhf/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/dscf/h2o_uhf/TM_v7.5.1/control
new file mode 100644
index 0000000..ca9d021
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/dscf/h2o_uhf/TM_v7.5.1/control
@@ -0,0 +1,67 @@
+$title
+dscf
+$symmetry c1
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)
+$basis    file=basis
+$uhfmo_alpha   file=alpha
+$uhfmo_beta   file=beta
+$uhf
+$alpha shells
+ a       1-5                                    ( 1 )
+$beta shells
+ a       1-4                                    ( 1 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=1.000  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$scforbitalshift  closedshell=.05
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/h2o_uhf/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/dscf/h2o_uhf/TM_v7.5.1/coord
new file mode 100644
index 0000000..e5b5b31
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/dscf/h2o_uhf/TM_v7.5.1/coord
@@ -0,0 +1,26 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892405437      o
+    1.41713420892173      0.00000000000000      0.36278946202719      h
+   -1.41713420892173      0.00000000000000      0.36278946202719      h
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          2
+     internal_coordinates        2
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         2 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           0.796203512    2    0
+         2
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/h2o_uhf/control b/turbomoleio/testfiles/outputs/generation/dscf/h2o_uhf/control
index ca9d021..0a8909c 100644
--- a/turbomoleio/testfiles/outputs/generation/dscf/h2o_uhf/control
+++ b/turbomoleio/testfiles/outputs/generation/dscf/h2o_uhf/control
@@ -1,5 +1,3 @@
-$title
-dscf
 $symmetry c1
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -19,10 +17,6 @@ $basis    file=basis
 $uhfmo_alpha   file=alpha
 $uhfmo_beta   file=beta
 $uhf
-$alpha shells
- a       1-5                                    ( 1 )
-$beta shells
- a       1-4                                    ( 1 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -64,4 +58,10 @@ $rundimensions
    nbf(CAO)=19
    nbf(AO)=18
 $last step     define
+$title
+dscf
+$alpha shells
+ a       1-5                                    ( 1 )
+$beta shells
+ a       1-4                                    ( 1 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/nh3_cosmo_fermi/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/dscf/nh3_cosmo_fermi/TM_v7.5.1/basis
new file mode 100644
index 0000000..8d3f543
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/dscf/nh3_cosmo_fermi/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+n def-SV(P)
+# n     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  1712.8415853     -0.53934125305E-02
+  257.64812677     -0.40221581118E-01
+  58.458245853     -0.17931144990
+  16.198367905     -0.46376317823
+  5.0052600809     -0.44171422662
+   1  s
+ 0.58731856571       1.0000000000
+   1  s
+ 0.18764592253       1.0000000000
+   3  p
+  13.571470233     -0.40072398852E-01
+  2.9257372874     -0.21807045028
+ 0.79927750754     -0.51294466049
+   1  p
+ 0.21954348034       1.0000000000
+   1  d
+  1.0000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/nh3_cosmo_fermi/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/dscf/nh3_cosmo_fermi/TM_v7.5.1/control
new file mode 100644
index 0000000..5a83ee1
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/dscf/nh3_cosmo_fermi/TM_v7.5.1/control
@@ -0,0 +1,65 @@
+$title
+dscf
+$symmetry c1
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+n  1                                                                           \
+   basis =n def-SV(P)
+h  2-4                                                                         \
+   basis =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a       1-5                                    ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$rundimensions
+   natoms=4
+   nbf(CAO)=21
+   nbf(AO)=20
+$last step     define
+$cosmo
+$cosmo_out = out.cosmo
+$fermi tmstrt=500 tmend=50 tmfac=0.9 hlcrt=0.2
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/nh3_cosmo_fermi/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/dscf/nh3_cosmo_fermi/TM_v7.5.1/coord
new file mode 100644
index 0000000..cc784d1
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/dscf/nh3_cosmo_fermi/TM_v7.5.1/coord
@@ -0,0 +1,14 @@
+# RCS ################################################################
+# $Id: nh3,v 1.1 1992/04/14 15:03:21 chi Exp $
+# $Log: nh3,v $
+# Revision 1.1  1992/04/14 15:03:21  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000      0.12917062194577      n
+    1.75612466223131      0.00000000000000     -0.59831613718919      h
+   -0.87806233111566      1.52084856970468     -0.59831613718919      h
+   -0.87806233111566     -1.52084856970468     -0.59831613718919      h
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/nh3_cosmo_fermi/control b/turbomoleio/testfiles/outputs/generation/dscf/nh3_cosmo_fermi/control
index 5a83ee1..4749fa8 100644
--- a/turbomoleio/testfiles/outputs/generation/dscf/nh3_cosmo_fermi/control
+++ b/turbomoleio/testfiles/outputs/generation/dscf/nh3_cosmo_fermi/control
@@ -1,5 +1,3 @@
-$title
-dscf
 $symmetry c1
 $user-defined bonds    file=coord
 $coord    file=coord
@@ -16,8 +14,6 @@ h  2-4                                                                         \
    basis =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a       1-5                                    ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -62,4 +58,8 @@ $last step     define
 $cosmo
 $cosmo_out = out.cosmo
 $fermi tmstrt=500 tmend=50 tmfac=0.9 hlcrt=0.2
+$title
+dscf
+$closed shells
+ a       1-5                                    ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/nh3_dftd1/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/dscf/nh3_dftd1/TM_v7.5.1/basis
new file mode 100644
index 0000000..8d3f543
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/dscf/nh3_dftd1/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+n def-SV(P)
+# n     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  1712.8415853     -0.53934125305E-02
+  257.64812677     -0.40221581118E-01
+  58.458245853     -0.17931144990
+  16.198367905     -0.46376317823
+  5.0052600809     -0.44171422662
+   1  s
+ 0.58731856571       1.0000000000
+   1  s
+ 0.18764592253       1.0000000000
+   3  p
+  13.571470233     -0.40072398852E-01
+  2.9257372874     -0.21807045028
+ 0.79927750754     -0.51294466049
+   1  p
+ 0.21954348034       1.0000000000
+   1  d
+  1.0000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/nh3_dftd1/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/dscf/nh3_dftd1/TM_v7.5.1/control
new file mode 100644
index 0000000..0f10587
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/dscf/nh3_dftd1/TM_v7.5.1/control
@@ -0,0 +1,65 @@
+$title
+dscf
+$symmetry c3v
+$user-defined bonds    file=coord
+$coord    file=coord
+$intdef    file=coord
+$optimize
+ internal   on
+ redundant  off
+ cartesian  off
+ global     off
+ basis      off
+$atoms
+n  1                                                                           \
+   basis =n def-SV(P)
+h  2-4                                                                         \
+   basis =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a1      1-3                                    ( 2 )
+ e       1                                      ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$rundimensions
+   natoms=4
+   nbf(CAO)=21
+   nbf(AO)=20
+$last step     define
+$olddisp
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/nh3_dftd1/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/dscf/nh3_dftd1/TM_v7.5.1/coord
new file mode 100644
index 0000000..2881b1d
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/dscf/nh3_dftd1/TM_v7.5.1/coord
@@ -0,0 +1,20 @@
+# RCS ################################################################
+# $Id: nh3,v 1.1 1992/04/14 15:03:21 chi Exp $
+# $Log: nh3,v $
+# Revision 1.1  1992/04/14 15:03:21  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+   -0.00000000000000      0.00000000000000      0.54561506935122      n
+   -0.87806233111565      1.52084856970468     -0.18187168978373      h
+   -0.87806233111565     -1.52084856970468     -0.18187168978373      h
+    1.75612466223131      0.00000000000000     -0.18187168978373      h
+$intdef
+# definitions of internal coordinates
+   1 k  1.0000000000000 stre    4    1           val=   1.90084
+   2 k  1.0000000000000 bend    4    3    1      val= 106.27756
+        1.0000000000000 bend    3    2    1
+        1.0000000000000 bend    2    4    1
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/nh3_dftd1/control b/turbomoleio/testfiles/outputs/generation/dscf/nh3_dftd1/control
index 0f10587..e6ad4f3 100644
--- a/turbomoleio/testfiles/outputs/generation/dscf/nh3_dftd1/control
+++ b/turbomoleio/testfiles/outputs/generation/dscf/nh3_dftd1/control
@@ -1,5 +1,3 @@
-$title
-dscf
 $symmetry c3v
 $user-defined bonds    file=coord
 $coord    file=coord
@@ -17,9 +15,6 @@ h  2-4                                                                         \
    basis =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a1      1-3                                    ( 2 )
- e       1                                      ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -62,4 +57,9 @@ $rundimensions
    nbf(AO)=20
 $last step     define
 $olddisp
+$title
+dscf
+$closed shells
+ a1      1-3                                    ( 2 )
+ e       1                                      ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/dscf/nh3_dftd1/coord b/turbomoleio/testfiles/outputs/generation/dscf/nh3_dftd1/coord
index 2881b1d..e83cb4b 100644
--- a/turbomoleio/testfiles/outputs/generation/dscf/nh3_dftd1/coord
+++ b/turbomoleio/testfiles/outputs/generation/dscf/nh3_dftd1/coord
@@ -6,10 +6,10 @@
 #
 # RCS ################################################################
 $coord
-   -0.00000000000000      0.00000000000000      0.54561506935122      n
-   -0.87806233111565      1.52084856970468     -0.18187168978373      h
-   -0.87806233111565     -1.52084856970468     -0.18187168978373      h
-    1.75612466223131      0.00000000000000     -0.18187168978373      h
+   -0.00000000000000      0.00000000000000      0.54561506935121      n
+   -0.87806233111565      1.52084856970468     -0.18187168978374      h
+   -0.87806233111565     -1.52084856970468     -0.18187168978374      h
+    1.75612466223131      0.00000000000000     -0.18187168978374      h
 $intdef
 # definitions of internal coordinates
    1 k  1.0000000000000 stre    4    1           val=   1.90084
diff --git a/turbomoleio/testfiles/outputs/generation/egrad/h2o_sym/TM_v7.5.1/auxbasis b/turbomoleio/testfiles/outputs/generation/egrad/h2o_sym/TM_v7.5.1/auxbasis
new file mode 100644
index 0000000..95e3afe
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/egrad/h2o_sym/TM_v7.5.1/auxbasis
@@ -0,0 +1,48 @@
+$jbas
+*
+o def-SV(P)
+# o     (8s3p3d1f) / [6s3p3d1f]     {311111/111/111/1}
+*
+   3  s
+  896.10357000      0.59760749700
+  269.72523200       1.5358077900
+  85.615077000       4.0470231300
+   1  s
+  28.445035000       3.4984208300
+   1  s
+  9.8069810000     -0.24387498700E-01
+   1  s
+  3.4747220000      0.32147717800
+   1  s
+  1.2519210000       1.1625987000
+   1  s
+ 0.45361300000      0.25268306900
+   1  p
+ 0.61470886295     -0.85578439300E-01
+   1  p
+  1.4753012711      0.41799959400E-01
+   1  p
+  3.6956296840     -0.58551078600E-01
+   1  d
+  7.6526720000      0.88298462700E-01
+   1  d
+  2.2178680000      0.11926244900
+   1  d
+ 0.68233700000      0.44873891700E-01
+   1  f
+  2.1917808219       1.0000000000
+*
+h def-SV(P)
+# h     (4s2p) / [2s1p]     {31/2}
+*
+   3  s
+  9.3081300000      0.34466183000E-01
+  2.3067180000      0.12253379600
+ 0.75201200000      0.18250021100
+   1  s
+ 0.27397800000      0.22150547900E-01
+   2  p
+  2.0327040000      0.29513659100E-01
+ 0.79025200000      0.32755872800E-01
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/egrad/h2o_sym/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/egrad/h2o_sym/TM_v7.5.1/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/egrad/h2o_sym/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/egrad/h2o_sym/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/egrad/h2o_sym/TM_v7.5.1/control
new file mode 100644
index 0000000..bee9eaf
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/egrad/h2o_sym/TM_v7.5.1/control
@@ -0,0 +1,73 @@
+$title
+ridft_escf
+$symmetry c2v
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   on
+ redundant  on
+ cartesian  off
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)                                                          \
+   jbas  =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)                                                          \
+   jbas  =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a1      1-3                                    ( 2 )
+ b1      1                                      ( 2 )
+ b2      1                                      ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$scfinstab rpas
+$soes
+ a1           3
+$denconv 1d-7
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$ricore      500
+$rij
+$jbas    file=auxbasis
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/egrad/h2o_sym/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/egrad/h2o_sym/TM_v7.5.1/coord
new file mode 100644
index 0000000..9096b45
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/egrad/h2o_sym/TM_v7.5.1/coord
@@ -0,0 +1,26 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892000000      o
+    1.41713421000000      0.00000000000000      0.36278946000000      h
+   -1.41713421000000      0.00000000000000      0.36278946000000      h
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          2
+     internal_coordinates        2
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         2 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           0.796203514    2    0
+         2
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/egrad/h2o_sym/control b/turbomoleio/testfiles/outputs/generation/egrad/h2o_sym/control
index bee9eaf..34ba7d0 100644
--- a/turbomoleio/testfiles/outputs/generation/egrad/h2o_sym/control
+++ b/turbomoleio/testfiles/outputs/generation/egrad/h2o_sym/control
@@ -1,5 +1,3 @@
-$title
-ridft_escf
 $symmetry c2v
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -19,10 +17,6 @@ h  2-3                                                                         \
    jbas  =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a1      1-3                                    ( 2 )
- b1      1                                      ( 2 )
- b2      1                                      ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -70,4 +64,11 @@ $rundimensions
    nbf(CAO)=19
    nbf(AO)=18
 $last step     define
+$maxcor    500 MiB  per_core
+$title
+ridft_escf
+$closed shells
+ a1      1-3                                    ( 2 )
+ b1      1                                      ( 2 )
+ b2      1                                      ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/egrad/h3cbr_nosym/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/egrad/h3cbr_nosym/TM_v7.5.1/basis
new file mode 100644
index 0000000..b50d0e1
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/egrad/h3cbr_nosym/TM_v7.5.1/basis
@@ -0,0 +1,81 @@
+$basis
+*
+c def-SV(P)
+# c     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  1238.4016938      0.54568832082E-02
+  186.29004992      0.40638409211E-01
+  42.251176346      0.18025593888
+  11.676557932      0.46315121755
+  3.5930506482      0.44087173314
+   1  s
+ 0.40245147363       1.0000000000
+   1  s
+ 0.13090182668       1.0000000000
+   3  p
+  9.4680970621      0.38387871728E-01
+  2.0103545142      0.21117025112
+ 0.54771004707      0.51328172114
+   1  p
+ 0.15268613795       1.0000000000
+   1  d
+ 0.80000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+br def-SV(P)
+# br    (14s10p6d) / [5s4p3d]     {63311/5311/411}
+*
+   6  s
+  113286.38776      0.14283037779E-02
+  17009.626303      0.10950417496E-01
+  3870.1842567      0.54421006604E-01
+  1093.0357227      0.19047907695
+  356.39721797      0.39024642737
+  123.12539643      0.30814432514
+   3  s
+  236.74084007     -0.11228065671
+  28.468661070      0.64775962312
+  11.883443722      0.44235575986
+   3  s
+  21.269633312     -0.22642576323
+  3.6129226841      0.73823712008
+  1.6626648969      0.42683868694
+   1  s
+ 0.34823793232       1.0000000000
+   1  s
+ 0.13019031394       1.0000000000
+   5  p
+  1560.2801881      0.87166669072E-02
+  368.47859205      0.66243637420E-01
+  117.22978849      0.26495610385
+  42.648909248      0.53839160587
+  16.087225096      0.36579387888
+   3  p
+  8.6352810058      0.34248787366
+  3.5613665502      0.57500678213
+  1.5292626609      0.24330394172
+   1  p
+ 0.53064294848       1.0000000000
+   1  p
+ 0.15702758965       1.0000000000
+   4  d
+  104.85518642      0.22650147581E-01
+  30.281143688      0.13455483230
+  10.651394267      0.36474454537
+  3.8699456233      0.49044587056
+   1  d
+  1.3240876762      0.27137289040
+   1  d
+ 0.38900000000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/egrad/h3cbr_nosym/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/egrad/h3cbr_nosym/TM_v7.5.1/control
new file mode 100644
index 0000000..7532044
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/egrad/h3cbr_nosym/TM_v7.5.1/control
@@ -0,0 +1,69 @@
+$title
+dscf_escf
+$symmetry c1
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$intdef    file=coord
+$optimize
+ internal   on
+ redundant  on
+ cartesian  off
+ global     off
+ basis      off
+$atoms
+c  1                                                                           \
+   basis =c def-SV(P)
+h  2-4                                                                         \
+   basis =h def-SV(P)
+br 5                                                                           \
+   basis =br def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a       1-22                                   ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$scfinstab rpas
+$soes
+ a           10
+$denconv 1d-7
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$rundimensions
+   natoms=5
+   nbf(CAO)=56
+   nbf(AO)=52
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/egrad/h3cbr_nosym/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/egrad/h3cbr_nosym/TM_v7.5.1/coord
new file mode 100644
index 0000000..471e7ab
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/egrad/h3cbr_nosym/TM_v7.5.1/coord
@@ -0,0 +1,102 @@
+$coord
+    0.00000000000000      0.00000000000000     -3.04112594498063      c
+    0.97212284288836      1.68376615508094     -3.67601852139793      h
+    0.97212284288836     -1.68376615508094     -3.67601852139793      h
+   -1.94424568577672      0.00000000000000     -3.67601852139793      h
+    0.00000000000000      0.00000000000000      0.59622031387071      br
+$intdef
+# definitions of internal coordinates
+   1 k  1.0000000000000 stre    1    2           val=   2.04528
+   2 k  1.0000000000000 stre    1    5           val=   3.63735
+   3 d  1.0000000000000 stre    1    3           val=   2.04528
+   4 d  1.0000000000000 stre    1    4           val=   2.04528
+   5 d  1.0000000000000 stre    1    2           val=   2.04528
+   6 k -0.4985397119995 bend    3    5    1      val=  -0.13720
+        0.1236562681788 bend    4    5    1
+       -0.4859704547599 bend    4    3    1
+        0.4859704547599 bend    2    5    1
+       -0.1236562681788 bend    2    3    1
+        0.4985397119995 bend    2    4    1
+   7 d -0.1044367946075 bend    3    5    1      val=  -0.36090
+        0.6446400761494 bend    4    5    1
+        0.2711680810019 bend    4    3    1
+       -0.2711680810019 bend    2    5    1
+       -0.6446400761494 bend    2    3    1
+        0.1044367946075 bend    2    4    1
+   8 d  0.4904601018346 bend    3    5    1      val=  -1.36864
+        0.2629606426107 bend    4    5    1
+       -0.4362345572581 bend    4    3    1
+        0.4362345572581 bend    2    5    1
+       -0.2629606426107 bend    2    3    1
+       -0.4904601018346 bend    2    4    1
+   9 i  0.5773502691896 bend    3    5    1
+       -0.2886751345948 bend    4    5    1
+       -0.2886751345948 bend    4    3    1
+       -0.2886751345948 bend    2    5    1
+       -0.2886751345948 bend    2    3    1
+        0.5773502691896 bend    2    4    1
+  10 i -0.5000000000000 bend    4    5    1
+        0.5000000000000 bend    4    3    1
+        0.5000000000000 bend    2    5    1
+       -0.5000000000000 bend    2    3    1
+$user-defined bonds
+$redundant
+     number_of_atoms             5
+     degrees_of_freedom          9
+     internal_coordinates        9
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    4           val=   2.04528
+   2 k  1.0000000000000 stre    1    3           val=   2.04528
+   3 k  1.0000000000000 stre    1    2           val=   2.04528
+   4 k  1.0000000000000 stre    1    5           val=   3.63735
+   5 k -0.3970112910274 bend    3    4    1      val=   1.60478
+       -0.3970112910274 bend    2    4    1
+       -0.3970112910274 bend    2    3    1
+        0.4191841697036 bend    5    4    1
+        0.4191841697036 bend    5    3    1
+        0.4191841697036 bend    5    2    1
+   6 k  0.6366830358876 bend    3    4    1      val=   0.00000
+       -0.6742966281618 bend    2    4    1
+        0.0376135922742 bend    2    3    1
+       -0.0150841936594 bend    5    4    1
+        0.2704134412087 bend    5    3    1
+       -0.2553292475493 bend    5    2    1
+   7 k  0.4110215574076 bend    3    4    1      val=  -0.00000
+        0.3458729045335 bend    2    4    1
+       -0.7568944619411 bend    2    3    1
+        0.3035376828789 bend    5    4    1
+       -0.1387055465348 bend    5    3    1
+       -0.1648321363441 bend    5    2    1
+   8 k -0.2331660246762 bend    3    4    1      val=   0.00000
+       -0.0522281160626 bend    2    4    1
+        0.2853941407388 bend    2    3    1
+        0.7116521498973 bend    5    4    1
+       -0.1302348078514 bend    5    3    1
+       -0.5814173420459 bend    5    2    1
+   9 k -0.1949263008487 bend    3    4    1      val=  -0.00000
+        0.2993908510934 bend    2    4    1
+       -0.1044645502447 bend    2    3    1
+       -0.2604903575709 bend    5    4    1
+        0.7465540192543 bend    5    3    1
+       -0.4860636616834 bend    5    2    1
+         9 non zero eigenvalues  of BmBt
+           1           3.280806228    1    0
+         1
+           2           3.111137837    2    0
+         2
+           3           3.111137837    3    0
+         3
+           4           1.000000000    4    0
+         4
+           5           0.728724683    5    0
+         5
+           6           0.728724683    6    0
+         6
+           7           0.691117489    7    0
+         7
+           8           0.432501654    8    0
+         8
+           9           0.432501654    9    0
+         9
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/egrad/h3cbr_nosym/control b/turbomoleio/testfiles/outputs/generation/egrad/h3cbr_nosym/control
index 7532044..5410e6c 100644
--- a/turbomoleio/testfiles/outputs/generation/egrad/h3cbr_nosym/control
+++ b/turbomoleio/testfiles/outputs/generation/egrad/h3cbr_nosym/control
@@ -1,5 +1,3 @@
-$title
-dscf_escf
 $symmetry c1
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -20,8 +18,6 @@ br 5                                                                           \
    basis =br def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a       1-22                                   ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -66,4 +62,9 @@ $rundimensions
    nbf(CAO)=56
    nbf(AO)=52
 $last step     define
+$maxcor    500 MiB  per_core
+$title
+dscf_escf
+$closed shells
+ a       1-22                                   ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/escf/Al6_columns/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/escf/Al6_columns/TM_v7.5.1/control
new file mode 100644
index 0000000..f5a0013
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/escf/Al6_columns/TM_v7.5.1/control
@@ -0,0 +1,917 @@
+$title
+Al6 triplett
+$operating system unix
+$symmetry d3h
+$user-defined bonds    file=coord
+$coord    file=coord
+$intdef    file=coord
+$atoms
+al 1-6                                                                         \
+   jbas=al def-SV(P)                                                           \
+   basis =al def-SV(P)
+$pople   AO
+$basis
+*
+al def-SV(P)
+*
+   5  s
+  5887.5727030       .13483347987E-02
+  885.61225996       .10071576809E-01
+  201.13604899       .45132454056E-01
+  56.284974674       .11461268043
+  17.229551243       .10159608943
+   3  s
+  29.340249922       .69347454208E-01
+  3.0439630420      -.42528117679
+  1.1285539518      -.41449832210
+   1  s
+  .14234175160       1.0000000000
+   1  s
+  .54400192313E-01   1.0000000000
+   5  p
+  145.11918809       .63963373134E-02
+  33.717894833       .44189359965E-01
+  10.369863083       .15581575993
+  3.5135616036       .28635286951
+  1.1980050273       .22921423248
+   1  p
+  .26583005913       1.0000000000
+   1  p
+  .71003361994E-01   1.0000000000
+   1  d
+  .30000000000       1.0000000000
+*
+$rundimensions
+   dim(fock,dens)=6699
+   natoms=6
+   nshell=48
+   nbf(CAO)=114
+   nbf(AO)=108
+   dim(trafo[SAO<-->AO/CAO])=936
+   rhfshells=1
+$uhfmo_alpha    scfconv=7   format(4d20.14)
+     1  a1'    eigenvalue=-.55432879104944D+02   nsaos=13
+-.99521447488544D+000.18696124149125D-010.92088860624442D-02-.41514074956354D-02
+0.47071371029935D-040.38977875224124D-04-.78452944343950D-03-.53082796950598D-03
+0.12814011606139D-020.74510672555959D-03-.14172379822964D-040.26187147600238D-03
+-.43546559136785D-03
+     2  a1'    eigenvalue=-.39479121417164D+01   nsaos=13
+0.28598194232670D+000.10206585882792D+01-.54005596241082D-010.19931671677649D-01
+-.28457519820028D-02-.22223848360912D-020.19208200642297D-020.15405274506064D-02
+-.44342266759914D-02-.26798542745826D-020.12042334242651D-03-.87982103551587D-03
+0.15038911622834D-02
+     3  a1'    eigenvalue=-.25545734054933D+01   nsaos=13
+-.74332183282494D-03-.22993082896575D-020.12180736070279D-01-.40431471732835D-02
+-.71541465367492D+00-.67496531074948D+00-.39879688438610D-01-.37053554160253D-01
+0.10158812634448D-010.81615119934338D-02-.42816205027487D-040.37024753030304D-03
+-.14487092411217D-02
+     4  a1'    eigenvalue=-.25521983753836D+01   nsaos=13
+0.93982010146663D-040.35796597917751D-03-.12627169593434D-020.41731136120957D-03
+0.67531602830545D+00-.71589308234291D+000.34466782842190D-01-.36366109343180D-01
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+-.55857954253383D-01-.38209629627811D+00-.12210236300415D+01-.20719168109735D+01
+-.81172496297238D-01-.51644472491488D-02-.68186076715462D-010.15928578746998D+00
+-.69359228104266D-010.91477002139877D-010.13420881958065D+010.84545863317218D+00
+0.15865368812168D+010.61527286620459D-010.35171580392654D-010.49383392173988D-01
+0.16163608609551D+000.24544663540876D-01
+    10  e"     eigenvalue=0.18215663779066D+00   nsaos=18
+-.31394332363377D-01-.22885510331179D+00-.25813970641868D+010.13942318216991D+02
+0.10638551461330D+00-.32895301114552D-010.79530867744867D-01-.25351318780354D+00
+0.15006211321862D+00-.17061862979953D+00-.36356977263962D+01-.21148029189043D+01
+-.36620697901555D+01-.51094947822262D-010.55936970105512D-03-.15774020101713D-01
+-.13522807665204D+00-.10861399125304D-01
+    11  e"     eigenvalue=0.27387473333415D+00   nsaos=18
+-.10324869856860D-01-.63938376997969D-010.10000788313048D+01-.95020235807775D+01
+0.75641026454912D-01-.25549339938116D+00-.48163857838781D-01-.45691903998316D+00
+0.10282945959465D+010.80164562267260D-010.39069482280879D+010.41975340219057D+00
+0.28514434184432D+01-.21612930062430D-010.87751353954649D-01-.88858807138803D-01
+-.26631601779005D+000.14854651773144D+00
+    12  e"     eigenvalue=0.36483262377547D+00   nsaos=18
+-.11185882033867D-02-.79043356490962D-020.31231720863734D-01-.51185907313322D+00
+0.20999211704373D+000.11703670187676D+00-.24649423371173D+00-.81901151462303D+00
+-.44378097493978D+000.95661381856223D+000.21463804416374D+010.93166591922148D+00
+-.21330244297490D+010.22330184389301D+00-.30215024448192D-010.16212589251725D-01
+-.97856246132299D-01-.61557995188938D-01
+    13  e"     eigenvalue=0.39157427319579D+00   nsaos=18
+-.16254627558573D-01-.11322896714925D+00-.16019274665117D+010.13221708152850D+02
+-.20846991095955D+00-.14925746525248D+00-.24505405133311D+000.84781729653649D+00
+0.53024095340356D+000.96776395988410D+00-.46181905220910D+01-.21795986618116D+01
+-.46725949938494D+010.10536800819852D+00-.25945275752843D-020.10140294153449D+00
+0.26131474748787D+00-.81105391536244D-02
+    14  e"     eigenvalue=0.45629299086361D+00   nsaos=18
+-.95372327833178D-02-.65568366869938D-010.35603767242175D-01-.16947533926057D+01
+-.74245326929021D-010.50139991763849D-01-.23534641724538D-010.23476755107957D+00
+-.16984040356131D+000.82884363911173D-010.54740004199543D+000.27726956802082D+00
+0.41812917097521D+00-.12816689326091D+00-.28482302523594D+000.73933617070058D+00
+-.49593122720624D+000.38022755412039D+00
+    15  e"     eigenvalue=0.51682937031442D+00   nsaos=18
+0.20912975832727D-010.14655532173515D+000.25889835689902D+000.13626309882584D+01
+0.14741762172024D+00-.72240826879808D-010.82157458558238D-01-.56869450004545D+00
+0.37187475906218D+00-.27918720667102D+000.38436940733765D-01-.77378829251100D+00
+-.36358672210939D+000.17488335016226D+00-.47138288618276D+000.47280921095716D+00
+0.67786855491383D+000.22929472891898D-01
+    16  e"     eigenvalue=0.59757950116243D+00   nsaos=18
+-.49503942856344D-02-.31725144022595D-010.62397140922192D+00-.56277272382544D+01
+0.16551775821247D-01-.23908502885682D-01-.80209845631242D-02-.15533584181826D+00
+0.19814570318836D+000.45712879412457D-020.21184700086419D+010.36317151857929D+00
+0.16449654987615D+01-.31563618932545D+000.48462620416442D+000.56519870946277D+00
+-.90666483143813D-01-.84540375841303D+00
+    17  e"     eigenvalue=0.70418753972020D+00   nsaos=18
+0.15823186117918D-010.10867531133853D+00-.90850543637438D+000.11260512138686D+02
+0.57309220840162D-010.29216393863517D-010.49514104035503D-01-.36240280514925D-01
+-.17181061220439D+00-.58995710366083D-01-.40224011756480D+01-.13971139729551D+01
+-.37984442141006D+010.31801379588126D+000.97275777155335D+000.31868228444244D+00
+0.36768011796804D+000.67541301717548D+00
+    18  e"     eigenvalue=0.82396385626053D+00   nsaos=18
+-.94686196811999D-03-.88112934265995D-02-.19327878951240D+000.12195953795459D+01
+0.10042496567149D+000.42558830995330D-01-.13274687216797D+00-.28394061162725D+00
+-.16529281164407D+000.43491904276861D+00-.13312319472004D+01-.39727781684242D+00
+0.62997229046178D+00-.13437000535058D+010.25998221272014D-01-.99762681565540D-01
+0.45361577628614D+000.41485206788410D+00
+$alpha shells
+ a1'     1-7                                    ( 1 )
+ a2'     1                                      ( 1 )
+ e'      1-7                                    ( 1 )
+ a1"     1                                      ( 1 )
+ a2"     1-5                                    ( 1 )
+ e"      1-6                                    ( 1 )
+$beta shells
+ a1'     1-7                                    ( 1 )
+ a2'     1                                      ( 1 )
+ e'      1-6                                    ( 1 )
+ a1"     1                                      ( 1 )
+ a2"     1-5                                    ( 1 )
+ e"      1-6                                    ( 1 )
+$scfiterlimit       30
+$thize      .10000000E-04
+$thime        5
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis   start=0.5
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-10
+   maxiter=25
+$optimize
+   internal   on
+   cartesian  off
+   global     off
+   basis      off   logarithm
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.8
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy      SCF               SCFKIN            SCFPOT
+     1 -1454.248687078      1449.000479320     -2903.249166398
+$lock off
+$dft
+   functional b-p
+   gridsize   m3
+$scfdamp   start=1.000  step= .050  min= .050
+$scforbitalshift  closedshell=.05
+$ricore    40
+$ridft
+$jbas
+*
+al def-SV(P)
+*
+    8  s
+     2838.128794            .989014662D+00
+     1055.505258            .174006712D+01
+     400.895672            .512581286D+01
+     155.220479            .824241456D+01
+     61.145855            .486552632D+01
+     24.456357            -.109354000D+01
+     9.910292            .223516080D+01
+     4.059531            .386939384D+01
+    1  s
+     1.677074            .537999440D+00
+    1  s
+     0.697078            -.104401896D+00
+    1  s
+     0.290810            .204070572D+00
+    1  s
+     0.121471            .821408896D-01
+    2  p
+     0.934868            -.361592538D-02
+     0.345754            -.722039941D-02
+    1  p
+     0.138538            -.346815869D-01
+    1  p
+     0.057097            -.216465439D-03
+    4  d
+     15.369612            .185079769D-01
+     4.052294            .294448103D-03
+     1.241444            -.899571884D-02
+     0.421258            .321560555D-01
+    1  d
+     0.148264            .214855991D-01
+    1  f
+     0.500348            .195741334D-01
+*
+$scfconv   7
+$last step     escf
+$last SCF energy change = -.15543264E-07
+$maximum norm of cartesian gradient =  .36216181E-04
+$maximum norm of internal gradient =  .51217414E-04
+$scfinstab urpa
+$rpacor 50
+$soes all 1
+$scfmo   file=mos
+$maxcor    500 MiB  per_core
+$forceapprox    file=forceapprox
+$closed shells
+ a1'     1-6                                    ( 2 )
+ a2'     1                                      ( 2 )
+ e'      1-7                                    ( 2 )
+ a1"     1                                      ( 2 )
+ a2"     1-5                                    ( 2 )
+ e"      1-6                                    ( 2 )
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/escf/Al6_columns/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/escf/Al6_columns/TM_v7.5.1/coord
new file mode 100644
index 0000000..3ff06dc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/escf/Al6_columns/TM_v7.5.1/coord
@@ -0,0 +1,13 @@
+$coord
+    2.91365084610274       .00000000000000      2.47857830304803      al
+   -1.45682542305137      2.52329565048299      2.47857830304803      al
+   -1.45682542305137     -2.52329565048299      2.47857830304803      al
+    2.91365084610274       .00000000000000     -2.47857830304803      al
+   -1.45682542305137     -2.52329565048299     -2.47857830304803      al
+   -1.45682542305137      2.52329565048299     -2.47857830304803      al
+$intdef
+# definitions of internal coordinates
+   1 k  1.0000000000000 stre    1    2           val=   5.04125
+   2 k  1.0000000000000 stre    1    4           val=   4.96798
+$user-defined bonds
+$end
\ No newline at end of file
diff --git a/turbomoleio/testfiles/outputs/generation/escf/h2o_ridft_rpat/TM_v7.5.1/auxbasis b/turbomoleio/testfiles/outputs/generation/escf/h2o_ridft_rpat/TM_v7.5.1/auxbasis
new file mode 100644
index 0000000..95e3afe
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/escf/h2o_ridft_rpat/TM_v7.5.1/auxbasis
@@ -0,0 +1,48 @@
+$jbas
+*
+o def-SV(P)
+# o     (8s3p3d1f) / [6s3p3d1f]     {311111/111/111/1}
+*
+   3  s
+  896.10357000      0.59760749700
+  269.72523200       1.5358077900
+  85.615077000       4.0470231300
+   1  s
+  28.445035000       3.4984208300
+   1  s
+  9.8069810000     -0.24387498700E-01
+   1  s
+  3.4747220000      0.32147717800
+   1  s
+  1.2519210000       1.1625987000
+   1  s
+ 0.45361300000      0.25268306900
+   1  p
+ 0.61470886295     -0.85578439300E-01
+   1  p
+  1.4753012711      0.41799959400E-01
+   1  p
+  3.6956296840     -0.58551078600E-01
+   1  d
+  7.6526720000      0.88298462700E-01
+   1  d
+  2.2178680000      0.11926244900
+   1  d
+ 0.68233700000      0.44873891700E-01
+   1  f
+  2.1917808219       1.0000000000
+*
+h def-SV(P)
+# h     (4s2p) / [2s1p]     {31/2}
+*
+   3  s
+  9.3081300000      0.34466183000E-01
+  2.3067180000      0.12253379600
+ 0.75201200000      0.18250021100
+   1  s
+ 0.27397800000      0.22150547900E-01
+   2  p
+  2.0327040000      0.29513659100E-01
+ 0.79025200000      0.32755872800E-01
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/escf/h2o_ridft_rpat/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/escf/h2o_ridft_rpat/TM_v7.5.1/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/escf/h2o_ridft_rpat/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/escf/h2o_ridft_rpat/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/escf/h2o_ridft_rpat/TM_v7.5.1/control
new file mode 100644
index 0000000..32f03b1
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/escf/h2o_ridft_rpat/TM_v7.5.1/control
@@ -0,0 +1,77 @@
+$title
+ridft_escf
+$symmetry c2v
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$intdef    file=coord
+$optimize
+ internal   on
+ redundant  off
+ cartesian  off
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)                                                          \
+   jbas  =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)                                                          \
+   jbas  =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a1      1-3                                    ( 2 )
+ b1      1                                      ( 2 )
+ b2      1                                      ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$scfinstab rpat
+$soes
+ a1          10
+ a2           9
+ b1          10
+ b2          10
+$denconv 1d-7
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$ricore      500
+$rij
+$jbas    file=auxbasis
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/escf/h2o_ridft_rpat/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/escf/h2o_ridft_rpat/TM_v7.5.1/coord
new file mode 100644
index 0000000..fcfd9aa
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/escf/h2o_ridft_rpat/TM_v7.5.1/coord
@@ -0,0 +1,30 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892405437      o
+    1.41713420892173      0.00000000000000      0.36278946202719      h
+   -1.41713420892173      0.00000000000000      0.36278946202719      h
+$intdef
+# definitions of internal coordinates
+   1 k  1.0000000000000 stre    2    1           val=   1.78685
+   2 k  1.0000000000000 bend    2    3    1      val= 104.95100
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          2
+     internal_coordinates        2
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         2 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           0.796203512    2    0
+         2
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/escf/h2o_ridft_rpat/control b/turbomoleio/testfiles/outputs/generation/escf/h2o_ridft_rpat/control
index 32f03b1..42c7728 100644
--- a/turbomoleio/testfiles/outputs/generation/escf/h2o_ridft_rpat/control
+++ b/turbomoleio/testfiles/outputs/generation/escf/h2o_ridft_rpat/control
@@ -1,5 +1,3 @@
-$title
-ridft_escf
 $symmetry c2v
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -20,10 +18,6 @@ h  2-3                                                                         \
    jbas  =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a1      1-3                                    ( 2 )
- b1      1                                      ( 2 )
- b2      1                                      ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -74,4 +68,11 @@ $rundimensions
    nbf(CAO)=19
    nbf(AO)=18
 $last step     define
+$maxcor    500 MiB  per_core
+$title
+ridft_escf
+$closed shells
+ a1      1-3                                    ( 2 )
+ b1      1                                      ( 2 )
+ b2      1                                      ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/escf/no3_ridft_cosmo/TM_v7.5.1/auxbasis b/turbomoleio/testfiles/outputs/generation/escf/no3_ridft_cosmo/TM_v7.5.1/auxbasis
new file mode 100644
index 0000000..6da7ef5
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/escf/no3_ridft_cosmo/TM_v7.5.1/auxbasis
@@ -0,0 +1,67 @@
+$jbas
+*
+o def-SV(P)
+# o     (8s3p3d1f) / [6s3p3d1f]     {311111/111/111/1}
+*
+   3  s
+  896.10357000      0.59760749700
+  269.72523200       1.5358077900
+  85.615077000       4.0470231300
+   1  s
+  28.445035000       3.4984208300
+   1  s
+  9.8069810000     -0.24387498700E-01
+   1  s
+  3.4747220000      0.32147717800
+   1  s
+  1.2519210000       1.1625987000
+   1  s
+ 0.45361300000      0.25268306900
+   1  p
+ 0.61470886295     -0.85578439300E-01
+   1  p
+  1.4753012711      0.41799959400E-01
+   1  p
+  3.6956296840     -0.58551078600E-01
+   1  d
+  7.6526720000      0.88298462700E-01
+   1  d
+  2.2178680000      0.11926244900
+   1  d
+ 0.68233700000      0.44873891700E-01
+   1  f
+  2.1917808219       1.0000000000
+*
+n def-SV(P)
+# n     (8s3p3d1f) / [6s3p3d1f]     {311111/111/111/1}
+*
+   3  s
+  680.54253000      0.50257896200
+  196.75621400       1.3247898800
+  61.270793000       3.4140611100
+   1  s
+  20.364463000       2.6503410200
+   1  s
+  7.1424770000     -0.30130261700E-02
+   1  s
+  2.6080260000      0.12287191200
+   1  s
+ 0.97637300000      0.81803157200
+   1  s
+ 0.36863300000      0.19429463900
+   1  p
+ 0.47073919407      0.67405747100E-01
+   1  p
+  1.1297740658     -0.22505550600E-01
+   1  p
+  2.8300840347      0.35545572100E-01
+   1  d
+  5.8329865000      0.41604040300E-01
+   1  d
+  1.7326865000      0.11059698000E-01
+   1  d
+ 0.54524250000      0.48407961900E-01
+   1  f
+  1.8264800000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/escf/no3_ridft_cosmo/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/escf/no3_ridft_cosmo/TM_v7.5.1/basis
new file mode 100644
index 0000000..f8aba83
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/escf/no3_ridft_cosmo/TM_v7.5.1/basis
@@ -0,0 +1,47 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+n def-SV(P)
+# n     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  1712.8415853     -0.53934125305E-02
+  257.64812677     -0.40221581118E-01
+  58.458245853     -0.17931144990
+  16.198367905     -0.46376317823
+  5.0052600809     -0.44171422662
+   1  s
+ 0.58731856571       1.0000000000
+   1  s
+ 0.18764592253       1.0000000000
+   3  p
+  13.571470233     -0.40072398852E-01
+  2.9257372874     -0.21807045028
+ 0.79927750754     -0.51294466049
+   1  p
+ 0.21954348034       1.0000000000
+   1  d
+  1.0000000000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/escf/no3_ridft_cosmo/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/escf/no3_ridft_cosmo/TM_v7.5.1/control
new file mode 100644
index 0000000..a555965
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/escf/no3_ridft_cosmo/TM_v7.5.1/control
@@ -0,0 +1,76 @@
+$title
+ridft_escf
+$symmetry c1
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+o  1,3-4                                                                       \
+   basis =o def-SV(P)                                                          \
+   jbas  =o def-SV(P)
+n  2                                                                           \
+   basis =n def-SV(P)                                                          \
+   jbas  =n def-SV(P)
+$basis    file=basis
+$uhfmo_alpha   file=alpha
+$uhfmo_beta   file=beta
+$uhf
+$alpha shells
+ a       1-16                                   ( 1 )
+$beta shells
+ a       1-15                                   ( 1 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=1.000  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$scfinstab urpa
+$soes
+ a           10
+$denconv 1d-7
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$scforbitalshift  closedshell=.05
+$ricore      500
+$rij
+$jbas    file=auxbasis
+$rundimensions
+   natoms=4
+   nbf(CAO)=60
+   nbf(AO)=56
+$last step     define
+$cosmo
+$cosmo_out = out.cosmo
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/escf/no3_ridft_cosmo/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/escf/no3_ridft_cosmo/TM_v7.5.1/coord
new file mode 100644
index 0000000..69f99d3
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/escf/no3_ridft_cosmo/TM_v7.5.1/coord
@@ -0,0 +1,7 @@
+$coord
+   -1.15103063747470     -1.99364354517457      0.00000000000000      o
+    0.00000000000000      0.00000000000000      0.00000000000000      n
+   -1.15103063747470      1.99364354517457      0.00000000000000      o
+    2.30206127494940      0.00000000000000      0.00000000000000      o
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/escf/no3_ridft_cosmo/control b/turbomoleio/testfiles/outputs/generation/escf/no3_ridft_cosmo/control
index a555965..d6fa1de 100644
--- a/turbomoleio/testfiles/outputs/generation/escf/no3_ridft_cosmo/control
+++ b/turbomoleio/testfiles/outputs/generation/escf/no3_ridft_cosmo/control
@@ -1,5 +1,3 @@
-$title
-ridft_escf
 $symmetry c1
 $user-defined bonds    file=coord
 $coord    file=coord
@@ -20,10 +18,6 @@ $basis    file=basis
 $uhfmo_alpha   file=alpha
 $uhfmo_beta   file=beta
 $uhf
-$alpha shells
- a       1-16                                   ( 1 )
-$beta shells
- a       1-15                                   ( 1 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -73,4 +67,11 @@ $rundimensions
 $last step     define
 $cosmo
 $cosmo_out = out.cosmo
+$maxcor    500 MiB  per_core
+$title
+ridft_escf
+$alpha shells
+ a       1-16                                   ( 1 )
+$beta shells
+ a       1-15                                   ( 1 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/grad/h2o_std/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/grad/h2o_std/TM_v7.5.1/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/grad/h2o_std/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/grad/h2o_std/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/grad/h2o_std/TM_v7.5.1/control
new file mode 100644
index 0000000..765c675
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/grad/h2o_std/TM_v7.5.1/control
@@ -0,0 +1,65 @@
+$title
+dscf
+$symmetry c2v
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   on
+ redundant  on
+ cartesian  off
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a1      1-3                                    ( 2 )
+ b1      1                                      ( 2 )
+ b2      1                                      ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/grad/h2o_std/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/grad/h2o_std/TM_v7.5.1/coord
new file mode 100644
index 0000000..9096b45
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/grad/h2o_std/TM_v7.5.1/coord
@@ -0,0 +1,26 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892000000      o
+    1.41713421000000      0.00000000000000      0.36278946000000      h
+   -1.41713421000000      0.00000000000000      0.36278946000000      h
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          2
+     internal_coordinates        2
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         2 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           0.796203514    2    0
+         2
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/grad/h2o_std/control b/turbomoleio/testfiles/outputs/generation/grad/h2o_std/control
index 765c675..e293ad7 100644
--- a/turbomoleio/testfiles/outputs/generation/grad/h2o_std/control
+++ b/turbomoleio/testfiles/outputs/generation/grad/h2o_std/control
@@ -1,5 +1,3 @@
-$title
-dscf
 $symmetry c2v
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -17,10 +15,6 @@ h  2-3                                                                         \
    basis =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a1      1-3                                    ( 2 )
- b1      1                                      ( 2 )
- b2      1                                      ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -62,4 +56,10 @@ $rundimensions
    nbf(CAO)=19
    nbf(AO)=18
 $last step     define
+$title
+dscf
+$closed shells
+ a1      1-3                                    ( 2 )
+ b1      1                                      ( 2 )
+ b2      1                                      ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_dscf/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/jobex/h2o_dscf/TM_v7.5.1/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_dscf/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_dscf/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/jobex/h2o_dscf/TM_v7.5.1/control
new file mode 100644
index 0000000..6827a4b
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_dscf/TM_v7.5.1/control
@@ -0,0 +1,66 @@
+$title
+dscf
+$symmetry c2v
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$intdef    file=coord
+$optimize
+ internal   on
+ redundant  on
+ cartesian  off
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a1      1-3                                    ( 2 )
+ b1      1                                      ( 2 )
+ b2      1                                      ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_dscf/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/jobex/h2o_dscf/TM_v7.5.1/coord
new file mode 100644
index 0000000..fcfd9aa
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_dscf/TM_v7.5.1/coord
@@ -0,0 +1,30 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892405437      o
+    1.41713420892173      0.00000000000000      0.36278946202719      h
+   -1.41713420892173      0.00000000000000      0.36278946202719      h
+$intdef
+# definitions of internal coordinates
+   1 k  1.0000000000000 stre    2    1           val=   1.78685
+   2 k  1.0000000000000 bend    2    3    1      val= 104.95100
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          2
+     internal_coordinates        2
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         2 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           0.796203512    2    0
+         2
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_dscf/control b/turbomoleio/testfiles/outputs/generation/jobex/h2o_dscf/control
index 6827a4b..f2cdca0 100644
--- a/turbomoleio/testfiles/outputs/generation/jobex/h2o_dscf/control
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_dscf/control
@@ -1,5 +1,3 @@
-$title
-dscf
 $symmetry c2v
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -18,10 +16,6 @@ h  2-3                                                                         \
    basis =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a1      1-3                                    ( 2 )
- b1      1                                      ( 2 )
- b2      1                                      ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -63,4 +57,10 @@ $rundimensions
    nbf(CAO)=19
    nbf(AO)=18
 $last step     define
+$title
+dscf
+$closed shells
+ a1      1-3                                    ( 2 )
+ b1      1                                      ( 2 )
+ b2      1                                      ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/auxbasis b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad/TM_v7.5.1/auxbasis
similarity index 100%
rename from turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/auxbasis
rename to turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad/TM_v7.5.1/auxbasis
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad/TM_v7.5.1/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad/TM_v7.5.1/control
new file mode 100644
index 0000000..66b2f2f
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad/TM_v7.5.1/control
@@ -0,0 +1,72 @@
+$title
+jobex_mp2_dscf_mpgrad
+$symmetry c2v
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$intdef    file=coord
+$optimize
+ internal   on
+ redundant  on
+ cartesian  off
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)                                                          \
+   cbas  =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)                                                          \
+   cbas  =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a1      1-3                                    ( 2 )
+ b1      1                                      ( 2 )
+ b2      1                                      ( 2 )
+$scfiterlimit      200
+$scfconv        7
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$denconv     0.10000000E-06
+$freeze
+ implicit core=    1 virt=    0
+$cbas    file=auxbasis
+$ricc2
+  mp2
+  geoopt model=mp2       state=(x)
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad/TM_v7.5.1/coord
new file mode 100644
index 0000000..fcfd9aa
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad/TM_v7.5.1/coord
@@ -0,0 +1,30 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892405437      o
+    1.41713420892173      0.00000000000000      0.36278946202719      h
+   -1.41713420892173      0.00000000000000      0.36278946202719      h
+$intdef
+# definitions of internal coordinates
+   1 k  1.0000000000000 stre    2    1           val=   1.78685
+   2 k  1.0000000000000 bend    2    3    1      val= 104.95100
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          2
+     internal_coordinates        2
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         2 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           0.796203512    2    0
+         2
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad/control b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad/control
index 66b2f2f..f45509e 100644
--- a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad/control
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad/control
@@ -1,5 +1,3 @@
-$title
-jobex_mp2_dscf_mpgrad
 $symmetry c2v
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -20,10 +18,6 @@ h  2-3                                                                         \
    cbas  =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a1      1-3                                    ( 2 )
- b1      1                                      ( 2 )
- b2      1                                      ( 2 )
 $scfiterlimit      200
 $scfconv        7
 $thize     0.10000000E-04
@@ -69,4 +63,10 @@ $rundimensions
    nbf(CAO)=19
    nbf(AO)=18
 $last step     define
+$title
+jobex_mp2_dscf_mpgrad
+$closed shells
+ a1      1-3                                    ( 2 )
+ b1      1                                      ( 2 )
+ b2      1                                      ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/TM_v7.5.1/auxbasis b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/TM_v7.5.1/auxbasis
new file mode 100644
index 0000000..576402b
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/TM_v7.5.1/auxbasis
@@ -0,0 +1,64 @@
+$cbas
+*
+o def-SV(P)
+# o     (8s6p5d3f) / [6s5p4d1f]     {311111/21111/2111/3}
+*
+   3  s
+  364.91291000      0.58060367000
+  77.387094000       1.4017984900
+  24.301706000      0.34994578000
+   1  s
+  8.4369545000       1.0000000000
+   1  s
+  3.1527941000       1.0000000000
+   1  s
+  1.5775430000       1.0000000000
+   1  s
+ 0.78178244000       1.0000000000
+   1  s
+ 0.31652679000       1.0000000000
+   2  p
+  56.735948000       1.0602441000
+  14.997217000       1.2003825800
+   1  p
+  5.6428116000       1.0000000000
+   1  p
+  2.4069219800       1.0000000000
+   1  p
+  1.0264059600       1.0000000000
+   1  p
+ 0.43769977000       1.0000000000
+   2  d
+  12.446821000       1.1371699500
+  6.1216917000      0.77017590000
+   1  d
+  2.7102949000       1.0000000000
+   1  d
+  1.1524061000       1.0000000000
+   1  d
+ 0.41386174000       1.0000000000
+   3  f
+  4.7793539000      0.25251741000
+  2.3204642000       1.7867127800
+  1.0912804000      0.32923623000
+*
+h def-SV(P)
+# h     (4s3p2d) / [3s2p1d]     {211/21/2}
+*
+   2  s
+  9.3352160900      0.64609379000
+  1.8611070400       1.3700524100
+   1  s
+ 0.59512466000       1.0000000000
+   1  s
+ 0.26448099000       1.0000000000
+   2  p
+  2.4524982100      0.13284956000
+  1.3540383000       1.4527621500
+   1  p
+ 0.59522394000       1.0000000000
+   2  d
+  1.5816376600       1.4936739700
+ 0.62743960000     -0.10706900000E-01
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/TM_v7.5.1/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/control b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/TM_v7.5.1/control
similarity index 100%
rename from turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/control
rename to turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/TM_v7.5.1/control
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/TM_v7.5.1/coord
new file mode 100644
index 0000000..fcfd9aa
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/TM_v7.5.1/coord
@@ -0,0 +1,30 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892405437      o
+    1.41713420892173      0.00000000000000      0.36278946202719      h
+   -1.41713420892173      0.00000000000000      0.36278946202719      h
+$intdef
+# definitions of internal coordinates
+   1 k  1.0000000000000 stre    2    1           val=   1.78685
+   2 k  1.0000000000000 bend    2    3    1      val= 104.95100
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          2
+     internal_coordinates        2
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         2 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           0.796203512    2    0
+         2
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/test.yaml b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/test.yaml
index 57fd514..c2b07c5 100644
--- a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/test.yaml
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo/test.yaml
@@ -23,3 +23,5 @@ commands:
   - dscf
   - "mp2prep -g"
   - "jobex -level mp2"
+
+disable: True # disable starting from v7.6 because TM does not support gradients aalculations with symmetries and COSMO anymore
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/TM_v7.5.1/auxbasis b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/TM_v7.5.1/auxbasis
new file mode 100644
index 0000000..576402b
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/TM_v7.5.1/auxbasis
@@ -0,0 +1,64 @@
+$cbas
+*
+o def-SV(P)
+# o     (8s6p5d3f) / [6s5p4d1f]     {311111/21111/2111/3}
+*
+   3  s
+  364.91291000      0.58060367000
+  77.387094000       1.4017984900
+  24.301706000      0.34994578000
+   1  s
+  8.4369545000       1.0000000000
+   1  s
+  3.1527941000       1.0000000000
+   1  s
+  1.5775430000       1.0000000000
+   1  s
+ 0.78178244000       1.0000000000
+   1  s
+ 0.31652679000       1.0000000000
+   2  p
+  56.735948000       1.0602441000
+  14.997217000       1.2003825800
+   1  p
+  5.6428116000       1.0000000000
+   1  p
+  2.4069219800       1.0000000000
+   1  p
+  1.0264059600       1.0000000000
+   1  p
+ 0.43769977000       1.0000000000
+   2  d
+  12.446821000       1.1371699500
+  6.1216917000      0.77017590000
+   1  d
+  2.7102949000       1.0000000000
+   1  d
+  1.1524061000       1.0000000000
+   1  d
+ 0.41386174000       1.0000000000
+   3  f
+  4.7793539000      0.25251741000
+  2.3204642000       1.7867127800
+  1.0912804000      0.32923623000
+*
+h def-SV(P)
+# h     (4s3p2d) / [3s2p1d]     {211/21/2}
+*
+   2  s
+  9.3352160900      0.64609379000
+  1.8611070400       1.3700524100
+   1  s
+ 0.59512466000       1.0000000000
+   1  s
+ 0.26448099000       1.0000000000
+   2  p
+  2.4524982100      0.13284956000
+  1.3540383000       1.4527621500
+   1  p
+ 0.59522394000       1.0000000000
+   2  d
+  1.5816376600       1.4936739700
+ 0.62743960000     -0.10706900000E-01
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/TM_v7.5.1/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/TM_v7.5.1/control
new file mode 100644
index 0000000..e25aafb
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/TM_v7.5.1/control
@@ -0,0 +1,72 @@
+$title
+jobex_mp2_dscf_mpgrad_cosmo_nosym
+$symmetry c1
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$intdef    file=coord
+$optimize
+ internal   on
+ redundant  on
+ cartesian  off
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)                                                          \
+   cbas  =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)                                                          \
+   cbas  =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a       1-5                                    ( 2 )
+$scfiterlimit      200
+$scfconv        7
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$denconv     0.10000000E-06
+$freeze
+ implicit core=    1 virt=    0
+$cbas    file=auxbasis
+$ricc2
+  mp2
+  geoopt model=mp2       state=(x)
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$cosmo
+$cosmo_out = out.cosmo
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/TM_v7.5.1/coord
new file mode 100644
index 0000000..e757dc5
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/TM_v7.5.1/coord
@@ -0,0 +1,33 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892405437      o
+    1.41713420892173      0.00000000000000      0.36278946202719      h
+   -1.41713420892173      0.00000000000000      0.36278946202719      h
+$intdef
+# definitions of internal coordinates
+   1 k  1.0000000000000 stre    2    1           val=   1.78685
+   2 k  1.0000000000000 bend    2    3    1      val= 104.95100
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          3
+     internal_coordinates        3
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 stre    1    3           val=   1.78685
+   3 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         3 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           2.257992898    2    0
+         2
+           3           0.796203512    3    0
+         3
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/auxbasis b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/auxbasis
new file mode 100644
index 0000000..576402b
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/auxbasis
@@ -0,0 +1,64 @@
+$cbas
+*
+o def-SV(P)
+# o     (8s6p5d3f) / [6s5p4d1f]     {311111/21111/2111/3}
+*
+   3  s
+  364.91291000      0.58060367000
+  77.387094000       1.4017984900
+  24.301706000      0.34994578000
+   1  s
+  8.4369545000       1.0000000000
+   1  s
+  3.1527941000       1.0000000000
+   1  s
+  1.5775430000       1.0000000000
+   1  s
+ 0.78178244000       1.0000000000
+   1  s
+ 0.31652679000       1.0000000000
+   2  p
+  56.735948000       1.0602441000
+  14.997217000       1.2003825800
+   1  p
+  5.6428116000       1.0000000000
+   1  p
+  2.4069219800       1.0000000000
+   1  p
+  1.0264059600       1.0000000000
+   1  p
+ 0.43769977000       1.0000000000
+   2  d
+  12.446821000       1.1371699500
+  6.1216917000      0.77017590000
+   1  d
+  2.7102949000       1.0000000000
+   1  d
+  1.1524061000       1.0000000000
+   1  d
+ 0.41386174000       1.0000000000
+   3  f
+  4.7793539000      0.25251741000
+  2.3204642000       1.7867127800
+  1.0912804000      0.32923623000
+*
+h def-SV(P)
+# h     (4s3p2d) / [3s2p1d]     {211/21/2}
+*
+   2  s
+  9.3352160900      0.64609379000
+  1.8611070400       1.3700524100
+   1  s
+ 0.59512466000       1.0000000000
+   1  s
+ 0.26448099000       1.0000000000
+   2  p
+  2.4524982100      0.13284956000
+  1.3540383000       1.4527621500
+   1  p
+ 0.59522394000       1.0000000000
+   2  d
+  1.5816376600       1.4936739700
+ 0.62743960000     -0.10706900000E-01
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/basis b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/control b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/control
new file mode 100644
index 0000000..2513f25
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/control
@@ -0,0 +1,72 @@
+$symmetry c1
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$intdef    file=coord
+$optimize
+ internal   on
+ redundant  on
+ cartesian  off
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)                                                          \
+   cbas  =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)                                                          \
+   cbas  =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$scfiterlimit      200
+$scfconv        7
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$denconv     0.10000000E-06
+$freeze
+ implicit core=    1 virt=    0
+$cbas    file=auxbasis
+$ricc2
+  mp2
+  geoopt model=mp2       state=(x)
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$cosmo
+$cosmo_out = out.cosmo
+$title
+jobex_mp2_dscf_mpgrad_cosmo_nosym
+$closed shells
+ a       1-5                                    ( 2 )
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/coord b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/coord
new file mode 100644
index 0000000..e757dc5
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/coord
@@ -0,0 +1,33 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892405437      o
+    1.41713420892173      0.00000000000000      0.36278946202719      h
+   -1.41713420892173      0.00000000000000      0.36278946202719      h
+$intdef
+# definitions of internal coordinates
+   1 k  1.0000000000000 stre    2    1           val=   1.78685
+   2 k  1.0000000000000 bend    2    3    1      val= 104.95100
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          3
+     internal_coordinates        3
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 stre    1    3           val=   1.78685
+   3 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         3 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           2.257992898    2    0
+         2
+           3           0.796203512    3    0
+         3
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/test.yaml b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/test.yaml
new file mode 100644
index 0000000..83e7d19
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_dscf_mpgrad_cosmo_nosym/test.yaml
@@ -0,0 +1,25 @@
+# Define parameters are taken
+#  - from a template
+#  - from the explicit parameters
+#  - from a template and explicit parameters overriding those in the template
+define:
+  template: "dscf"
+  parameters:
+    desy: False
+    ired: True
+    method: mp2
+    title: jobex_mp2_dscf_mpgrad_cosmo_nosym
+    use_cosmo: True
+
+# Data groups to add to or change in the control file after running define
+#datagroups:
+#  add:
+#    disp3: 'bj'
+#  change:
+#    scfconv: '8'
+
+# List of TM commands to be run
+commands:
+  - dscf
+  - "mp2prep -g"
+  - "jobex -level mp2"
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_ridft_rimp2/TM_v7.5.1/auxbasis b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_ridft_rimp2/TM_v7.5.1/auxbasis
new file mode 100644
index 0000000..7ccdbe6
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_ridft_rimp2/TM_v7.5.1/auxbasis
@@ -0,0 +1,146 @@
+$cbas
+*
+o def-SV(P)
+# o     (8s6p5d3f) / [6s5p4d1f]     {311111/21111/2111/3}
+*
+   3  s
+  364.91291000      0.58060367000
+  77.387094000       1.4017984900
+  24.301706000      0.34994578000
+   1  s
+  8.4369545000       1.0000000000
+   1  s
+  3.1527941000       1.0000000000
+   1  s
+  1.5775430000       1.0000000000
+   1  s
+ 0.78178244000       1.0000000000
+   1  s
+ 0.31652679000       1.0000000000
+   2  p
+  56.735948000       1.0602441000
+  14.997217000       1.2003825800
+   1  p
+  5.6428116000       1.0000000000
+   1  p
+  2.4069219800       1.0000000000
+   1  p
+  1.0264059600       1.0000000000
+   1  p
+ 0.43769977000       1.0000000000
+   2  d
+  12.446821000       1.1371699500
+  6.1216917000      0.77017590000
+   1  d
+  2.7102949000       1.0000000000
+   1  d
+  1.1524061000       1.0000000000
+   1  d
+ 0.41386174000       1.0000000000
+   3  f
+  4.7793539000      0.25251741000
+  2.3204642000       1.7867127800
+  1.0912804000      0.32923623000
+*
+h def-SV(P)
+# h     (4s3p2d) / [3s2p1d]     {211/21/2}
+*
+   2  s
+  9.3352160900      0.64609379000
+  1.8611070400       1.3700524100
+   1  s
+ 0.59512466000       1.0000000000
+   1  s
+ 0.26448099000       1.0000000000
+   2  p
+  2.4524982100      0.13284956000
+  1.3540383000       1.4527621500
+   1  p
+ 0.59522394000       1.0000000000
+   2  d
+  1.5816376600       1.4936739700
+ 0.62743960000     -0.10706900000E-01
+*
+$jkbas
+*
+o def-SV(P)
+# o     (14s10p6d2f1g) / [10s8p4d2f1g]     {5111111111/31111111/3111/11/1}
+*
+   5  s
+  625.28298110      0.18479249890
+  253.93274180      0.19224605780
+  109.04929550      0.59372043000
+  49.423005600      0.60593463970
+  23.580521100      0.45741933600
+   1  s
+  11.807759100       1.0000000000
+   1  s
+  6.1827814000       1.0000000000
+   1  s
+  3.3709061000       1.0000000000
+   1  s
+  1.9042805000       1.0000000000
+   1  s
+  1.1085447000       1.0000000000
+   1  s
+ 0.66098860000       1.0000000000
+   1  s
+ 0.40108140000       1.0000000000
+   1  s
+ 0.24597690000       1.0000000000
+   1  s
+ 0.15139390000       1.0000000000
+   3  p
+  77.687483800      0.39010104350
+  22.415388400      0.83793482660
+  9.8906463000      0.38168888150
+   1  p
+  5.4848863000       1.0000000000
+   1  p
+  2.9732983000       1.0000000000
+   1  p
+  1.4735260000       1.0000000000
+   1  p
+ 0.73603410000       1.0000000000
+   1  p
+ 0.36974140000       1.0000000000
+   1  p
+ 0.18637210000       1.0000000000
+   1  p
+ 0.94990600000E-01   1.0000000000
+   3  d
+  37.707107400      0.77860015600E-01
+  14.775254300      0.31355206270
+  5.8470900000      0.94637356360
+   1  d
+  2.3304365000       1.0000000000
+   1  d
+ 0.93282670000       1.0000000000
+   1  d
+ 0.37392850000       1.0000000000
+   1  f
+  3.0293422000      0.76154791140
+   1  f
+ 0.92484900000      0.64810861640
+   1  g
+  1.6934809000       1.0000000000
+*
+h def-SV(P)
+# h     (4s2p2d) / [2s2p2d]     {31/11/11}
+*
+   3  s
+  22.068343000      0.53033986000E-01
+  4.3905712000      0.39465220220
+  1.0540787000      0.91729877120
+   1  s
+ 0.27178740000       1.0000000000
+   1  p
+  1.8529979000       1.0000000000
+   1  p
+ 0.38810340000       1.0000000000
+   1  d
+  2.5579933000       1.0000000000
+   1  d
+ 0.32926490000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_ridft_rimp2/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_ridft_rimp2/TM_v7.5.1/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_ridft_rimp2/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_ridft_rimp2/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_ridft_rimp2/TM_v7.5.1/control
new file mode 100644
index 0000000..a6444cf
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_ridft_rimp2/TM_v7.5.1/control
@@ -0,0 +1,75 @@
+$title
+jobex_ridft_rimp2
+$symmetry c1 n
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)                                                          \
+   cbas  =o def-SV(P)                                                          \
+   jkbas =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)                                                          \
+   cbas  =h def-SV(P)                                                          \
+   jkbas =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a       1-5                                    ( 2 )
+$scfiterlimit      200
+$scfconv        7
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$denconv     0.10000000E-06
+$freeze
+ implicit core=    1 virt=    0
+$cbas    file=auxbasis
+$ricc2
+  mp2
+  geoopt model=mp2       state=(x)
+$ricore      500
+$rij
+$jkbas    file=auxbasis
+$rik
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_ridft_rimp2/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_ridft_rimp2/TM_v7.5.1/coord
new file mode 100644
index 0000000..e5b5b31
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_ridft_rimp2/TM_v7.5.1/coord
@@ -0,0 +1,26 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892405437      o
+    1.41713420892173      0.00000000000000      0.36278946202719      h
+   -1.41713420892173      0.00000000000000      0.36278946202719      h
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          2
+     internal_coordinates        2
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         2 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           0.796203512    2    0
+         2
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_ridft_rimp2/control b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_ridft_rimp2/control
index a6444cf..0152931 100644
--- a/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_ridft_rimp2/control
+++ b/turbomoleio/testfiles/outputs/generation/jobex/h2o_mp2_ridft_rimp2/control
@@ -1,5 +1,3 @@
-$title
-jobex_ridft_rimp2
 $symmetry c1 n
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -21,8 +19,6 @@ h  2-3                                                                         \
    jkbas =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a       1-5                                    ( 2 )
 $scfiterlimit      200
 $scfconv        7
 $thize     0.10000000E-04
@@ -72,4 +68,8 @@ $rundimensions
    nbf(CAO)=19
    nbf(AO)=18
 $last step     define
+$title
+jobex_ridft_rimp2
+$closed shells
+ a       1-5                                    ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/TM_v7.5.1/auxbasis b/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/TM_v7.5.1/auxbasis
new file mode 100644
index 0000000..205773f
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/TM_v7.5.1/auxbasis
@@ -0,0 +1,67 @@
+$jbas
+*
+n def-SV(P)
+# n     (8s3p3d1f) / [6s3p3d1f]     {311111/111/111/1}
+*
+   3  s
+  680.54253000      0.50257896200
+  196.75621400       1.3247898800
+  61.270793000       3.4140611100
+   1  s
+  20.364463000       2.6503410200
+   1  s
+  7.1424770000     -0.30130261700E-02
+   1  s
+  2.6080260000      0.12287191200
+   1  s
+ 0.97637300000      0.81803157200
+   1  s
+ 0.36863300000      0.19429463900
+   1  p
+ 0.47073919407      0.67405747100E-01
+   1  p
+  1.1297740658     -0.22505550600E-01
+   1  p
+  2.8300840347      0.35545572100E-01
+   1  d
+  5.8329865000      0.41604040300E-01
+   1  d
+  1.7326865000      0.11059698000E-01
+   1  d
+ 0.54524250000      0.48407961900E-01
+   1  f
+  1.8264800000       1.0000000000
+*
+o def-SV(P)
+# o     (8s3p3d1f) / [6s3p3d1f]     {311111/111/111/1}
+*
+   3  s
+  896.10357000      0.59760749700
+  269.72523200       1.5358077900
+  85.615077000       4.0470231300
+   1  s
+  28.445035000       3.4984208300
+   1  s
+  9.8069810000     -0.24387498700E-01
+   1  s
+  3.4747220000      0.32147717800
+   1  s
+  1.2519210000       1.1625987000
+   1  s
+ 0.45361300000      0.25268306900
+   1  p
+ 0.61470886295     -0.85578439300E-01
+   1  p
+  1.4753012711      0.41799959400E-01
+   1  p
+  3.6956296840     -0.58551078600E-01
+   1  d
+  7.6526720000      0.88298462700E-01
+   1  d
+  2.2178680000      0.11926244900
+   1  d
+ 0.68233700000      0.44873891700E-01
+   1  f
+  2.1917808219       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/TM_v7.5.1/basis
new file mode 100644
index 0000000..a35e036
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/TM_v7.5.1/basis
@@ -0,0 +1,47 @@
+$basis
+*
+n def-SV(P)
+# n     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  1712.8415853     -0.53934125305E-02
+  257.64812677     -0.40221581118E-01
+  58.458245853     -0.17931144990
+  16.198367905     -0.46376317823
+  5.0052600809     -0.44171422662
+   1  s
+ 0.58731856571       1.0000000000
+   1  s
+ 0.18764592253       1.0000000000
+   3  p
+  13.571470233     -0.40072398852E-01
+  2.9257372874     -0.21807045028
+ 0.79927750754     -0.51294466049
+   1  p
+ 0.21954348034       1.0000000000
+   1  d
+  1.0000000000       1.0000000000
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/TM_v7.5.1/control
new file mode 100644
index 0000000..9d27520
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/TM_v7.5.1/control
@@ -0,0 +1,80 @@
+$title
+ridft
+$symmetry d3h
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$intdef    file=coord
+$optimize
+ internal   on
+ redundant  off
+ cartesian  off
+ global     off
+ basis      off
+$atoms
+n  1                                                                           \
+   basis =n def-SV(P)                                                          \
+   jbas  =n def-SV(P)
+o  2-4                                                                         \
+   basis =o def-SV(P)                                                          \
+   jbas  =o def-SV(P)
+$basis    file=basis
+$uhfmo_alpha   file=alpha
+$uhfmo_beta   file=beta
+$uhf
+$alpha shells
+ a1'     1-4                                    ( 1 )
+ a2'     1                                      ( 1 )
+ e'      1-4                                    ( 1 )
+ a2"     1                                      ( 1 )
+ e"      1                                      ( 1 )
+$beta shells
+ a1'     1-4                                    ( 1 )
+ e'      1-4                                    ( 1 )
+ a2"     1                                      ( 1 )
+ e"      1                                      ( 1 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=1.000  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$scforbitalshift  closedshell=.05
+$ricore      500
+$rij
+$jbas    file=auxbasis
+$rundimensions
+   natoms=4
+   nbf(CAO)=60
+   nbf(AO)=56
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/TM_v7.5.1/coord
new file mode 100644
index 0000000..a505947
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/TM_v7.5.1/coord
@@ -0,0 +1,27 @@
+# RCS ################################################################
+# $Id: no3,v 1.1 1992/04/14 15:03:22 chi Exp $
+# $Log: no3,v $
+# Revision 1.1  1992/04/14 15:03:22  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000      0.00000000000000      n
+   -1.15103063747470      1.99364354517457      0.00000000000000      o
+   -1.15103063747470     -1.99364354517457      0.00000000000000      o
+    2.30206127494940      0.00000000000000      0.00000000000000      o
+$intdef
+# definitions of internal coordinates
+   1 k  1.0000000000000 stre    1    2           val=   2.30206
+$redundant
+     number_of_atoms             4
+     degrees_of_freedom          1
+     internal_coordinates        1
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   2.30206
+         1 non zero eigenvalues  of BmBt
+           1           1.000000000    1    0
+         1
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/control b/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/control
index 9d27520..e497748 100644
--- a/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/control
+++ b/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/control
@@ -1,5 +1,3 @@
-$title
-ridft
 $symmetry d3h
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -22,17 +20,6 @@ $basis    file=basis
 $uhfmo_alpha   file=alpha
 $uhfmo_beta   file=beta
 $uhf
-$alpha shells
- a1'     1-4                                    ( 1 )
- a2'     1                                      ( 1 )
- e'      1-4                                    ( 1 )
- a2"     1                                      ( 1 )
- e"      1                                      ( 1 )
-$beta shells
- a1'     1-4                                    ( 1 )
- e'      1-4                                    ( 1 )
- a2"     1                                      ( 1 )
- e"      1                                      ( 1 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -77,4 +64,17 @@ $rundimensions
    nbf(CAO)=60
    nbf(AO)=56
 $last step     define
+$title
+ridft
+$alpha shells
+ a1'     1-4                                    ( 1 )
+ a2'     1                                      ( 1 )
+ e'      1-4                                    ( 1 )
+ a2"     1                                      ( 1 )
+ e"      1                                      ( 1 )
+$beta shells
+ a1'     1-4                                    ( 1 )
+ e'      1-4                                    ( 1 )
+ a2"     1                                      ( 1 )
+ e"      1                                      ( 1 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/coord b/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/coord
index a505947..495c8bd 100644
--- a/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/coord
+++ b/turbomoleio/testfiles/outputs/generation/jobex/no3_ridft/coord
@@ -6,7 +6,7 @@
 #
 # RCS ################################################################
 $coord
-    0.00000000000000      0.00000000000000      0.00000000000000      n
+   -0.00000000000000      0.00000000000000      0.00000000000000      n
    -1.15103063747470      1.99364354517457      0.00000000000000      o
    -1.15103063747470     -1.99364354517457      0.00000000000000      o
     2.30206127494940      0.00000000000000      0.00000000000000      o
diff --git a/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/TM_v7.5.1/auxbasis b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/TM_v7.5.1/auxbasis
new file mode 100644
index 0000000..576402b
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/TM_v7.5.1/auxbasis
@@ -0,0 +1,64 @@
+$cbas
+*
+o def-SV(P)
+# o     (8s6p5d3f) / [6s5p4d1f]     {311111/21111/2111/3}
+*
+   3  s
+  364.91291000      0.58060367000
+  77.387094000       1.4017984900
+  24.301706000      0.34994578000
+   1  s
+  8.4369545000       1.0000000000
+   1  s
+  3.1527941000       1.0000000000
+   1  s
+  1.5775430000       1.0000000000
+   1  s
+ 0.78178244000       1.0000000000
+   1  s
+ 0.31652679000       1.0000000000
+   2  p
+  56.735948000       1.0602441000
+  14.997217000       1.2003825800
+   1  p
+  5.6428116000       1.0000000000
+   1  p
+  2.4069219800       1.0000000000
+   1  p
+  1.0264059600       1.0000000000
+   1  p
+ 0.43769977000       1.0000000000
+   2  d
+  12.446821000       1.1371699500
+  6.1216917000      0.77017590000
+   1  d
+  2.7102949000       1.0000000000
+   1  d
+  1.1524061000       1.0000000000
+   1  d
+ 0.41386174000       1.0000000000
+   3  f
+  4.7793539000      0.25251741000
+  2.3204642000       1.7867127800
+  1.0912804000      0.32923623000
+*
+h def-SV(P)
+# h     (4s3p2d) / [3s2p1d]     {211/21/2}
+*
+   2  s
+  9.3352160900      0.64609379000
+  1.8611070400       1.3700524100
+   1  s
+ 0.59512466000       1.0000000000
+   1  s
+ 0.26448099000       1.0000000000
+   2  p
+  2.4524982100      0.13284956000
+  1.3540383000       1.4527621500
+   1  p
+ 0.59522394000       1.0000000000
+   2  d
+  1.5816376600       1.4936739700
+ 0.62743960000     -0.10706900000E-01
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/TM_v7.5.1/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/TM_v7.5.1/control
new file mode 100644
index 0000000..67f454d
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/TM_v7.5.1/control
@@ -0,0 +1,69 @@
+$title
+dscf_mpgrad
+$symmetry c1
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)                                                          \
+   cbas  =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)                                                          \
+   cbas  =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a       1-5                                    ( 2 )
+$scfiterlimit      200
+$scfconv        7
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$denconv     0.10000000E-06
+$freeze
+ implicit core=    1 virt=    0
+$cbas    file=auxbasis
+$ricc2
+  mp2
+  geoopt model=mp2       state=(x)
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/TM_v7.5.1/coord
new file mode 100644
index 0000000..e5b5b31
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/TM_v7.5.1/coord
@@ -0,0 +1,26 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892405437      o
+    1.41713420892173      0.00000000000000      0.36278946202719      h
+   -1.41713420892173      0.00000000000000      0.36278946202719      h
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          2
+     internal_coordinates        2
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         2 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           0.796203512    2    0
+         2
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/control b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/control
index 67f454d..ef9f569 100644
--- a/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/control
+++ b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2/control
@@ -1,5 +1,3 @@
-$title
-dscf_mpgrad
 $symmetry c1
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -19,8 +17,6 @@ h  2-3                                                                         \
    cbas  =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a       1-5                                    ( 2 )
 $scfiterlimit      200
 $scfconv        7
 $thize     0.10000000E-04
@@ -66,4 +62,8 @@ $rundimensions
    nbf(CAO)=19
    nbf(AO)=18
 $last step     define
+$title
+dscf_mpgrad
+$closed shells
+ a       1-5                                    ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/TM_v7.5.1/auxbasis b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/TM_v7.5.1/auxbasis
new file mode 100644
index 0000000..576402b
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/TM_v7.5.1/auxbasis
@@ -0,0 +1,64 @@
+$cbas
+*
+o def-SV(P)
+# o     (8s6p5d3f) / [6s5p4d1f]     {311111/21111/2111/3}
+*
+   3  s
+  364.91291000      0.58060367000
+  77.387094000       1.4017984900
+  24.301706000      0.34994578000
+   1  s
+  8.4369545000       1.0000000000
+   1  s
+  3.1527941000       1.0000000000
+   1  s
+  1.5775430000       1.0000000000
+   1  s
+ 0.78178244000       1.0000000000
+   1  s
+ 0.31652679000       1.0000000000
+   2  p
+  56.735948000       1.0602441000
+  14.997217000       1.2003825800
+   1  p
+  5.6428116000       1.0000000000
+   1  p
+  2.4069219800       1.0000000000
+   1  p
+  1.0264059600       1.0000000000
+   1  p
+ 0.43769977000       1.0000000000
+   2  d
+  12.446821000       1.1371699500
+  6.1216917000      0.77017590000
+   1  d
+  2.7102949000       1.0000000000
+   1  d
+  1.1524061000       1.0000000000
+   1  d
+ 0.41386174000       1.0000000000
+   3  f
+  4.7793539000      0.25251741000
+  2.3204642000       1.7867127800
+  1.0912804000      0.32923623000
+*
+h def-SV(P)
+# h     (4s3p2d) / [3s2p1d]     {211/21/2}
+*
+   2  s
+  9.3352160900      0.64609379000
+  1.8611070400       1.3700524100
+   1  s
+ 0.59512466000       1.0000000000
+   1  s
+ 0.26448099000       1.0000000000
+   2  p
+  2.4524982100      0.13284956000
+  1.3540383000       1.4527621500
+   1  p
+ 0.59522394000       1.0000000000
+   2  d
+  1.5816376600       1.4936739700
+ 0.62743960000     -0.10706900000E-01
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/TM_v7.5.1/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/TM_v7.5.1/control
new file mode 100644
index 0000000..67f454d
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/TM_v7.5.1/control
@@ -0,0 +1,69 @@
+$title
+dscf_mpgrad
+$symmetry c1
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)                                                          \
+   cbas  =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)                                                          \
+   cbas  =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a       1-5                                    ( 2 )
+$scfiterlimit      200
+$scfconv        7
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$denconv     0.10000000E-06
+$freeze
+ implicit core=    1 virt=    0
+$cbas    file=auxbasis
+$ricc2
+  mp2
+  geoopt model=mp2       state=(x)
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/TM_v7.5.1/coord
new file mode 100644
index 0000000..e5b5b31
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/TM_v7.5.1/coord
@@ -0,0 +1,26 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892405437      o
+    1.41713420892173      0.00000000000000      0.36278946202719      h
+   -1.41713420892173      0.00000000000000      0.36278946202719      h
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          2
+     internal_coordinates        2
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         2 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           0.796203512    2    0
+         2
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/control b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/control
index 67f454d..ef9f569 100644
--- a/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/control
+++ b/turbomoleio/testfiles/outputs/generation/mpgrad/h2o_std_mp2_gradient/control
@@ -1,5 +1,3 @@
-$title
-dscf_mpgrad
 $symmetry c1
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -19,8 +17,6 @@ h  2-3                                                                         \
    cbas  =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a       1-5                                    ( 2 )
 $scfiterlimit      200
 $scfconv        7
 $thize     0.10000000E-04
@@ -66,4 +62,8 @@ $rundimensions
    nbf(CAO)=19
    nbf(AO)=18
 $last step     define
+$title
+dscf_mpgrad
+$closed shells
+ a       1-5                                    ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/TM_v7.5.1/auxbasis b/turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/TM_v7.5.1/auxbasis
new file mode 100644
index 0000000..95e3afe
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/TM_v7.5.1/auxbasis
@@ -0,0 +1,48 @@
+$jbas
+*
+o def-SV(P)
+# o     (8s3p3d1f) / [6s3p3d1f]     {311111/111/111/1}
+*
+   3  s
+  896.10357000      0.59760749700
+  269.72523200       1.5358077900
+  85.615077000       4.0470231300
+   1  s
+  28.445035000       3.4984208300
+   1  s
+  9.8069810000     -0.24387498700E-01
+   1  s
+  3.4747220000      0.32147717800
+   1  s
+  1.2519210000       1.1625987000
+   1  s
+ 0.45361300000      0.25268306900
+   1  p
+ 0.61470886295     -0.85578439300E-01
+   1  p
+  1.4753012711      0.41799959400E-01
+   1  p
+  3.6956296840     -0.58551078600E-01
+   1  d
+  7.6526720000      0.88298462700E-01
+   1  d
+  2.2178680000      0.11926244900
+   1  d
+ 0.68233700000      0.44873891700E-01
+   1  f
+  2.1917808219       1.0000000000
+*
+h def-SV(P)
+# h     (4s2p) / [2s1p]     {31/2}
+*
+   3  s
+  9.3081300000      0.34466183000E-01
+  2.3067180000      0.12253379600
+ 0.75201200000      0.18250021100
+   1  s
+ 0.27397800000      0.22150547900E-01
+   2  p
+  2.0327040000      0.29513659100E-01
+ 0.79025200000      0.32755872800E-01
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/TM_v7.5.1/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/TM_v7.5.1/control
new file mode 100644
index 0000000..8de8aaf
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/TM_v7.5.1/control
@@ -0,0 +1,69 @@
+$title
+ridft
+$symmetry c1
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)                                                          \
+   jbas  =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)                                                          \
+   jbas  =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a       1-5                                    ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$ricore      500
+$rij
+$jbas    file=auxbasis
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$disp3 bj
+$scfconv 8
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/TM_v7.5.1/coord
new file mode 100644
index 0000000..e5b5b31
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/TM_v7.5.1/coord
@@ -0,0 +1,26 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892405437      o
+    1.41713420892173      0.00000000000000      0.36278946202719      h
+   -1.41713420892173      0.00000000000000      0.36278946202719      h
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          2
+     internal_coordinates        2
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         2 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           0.796203512    2    0
+         2
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/control b/turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/control
index 8de8aaf..95b5cc3 100644
--- a/turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/control
+++ b/turbomoleio/testfiles/outputs/generation/rdgrad/h2o_dftd3-bj/control
@@ -1,5 +1,3 @@
-$title
-ridft
 $symmetry c1
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -19,8 +17,6 @@ h  2-3                                                                         \
    jbas  =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a       1-5                                    ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -66,4 +62,8 @@ $rundimensions
 $last step     define
 $disp3 bj
 $scfconv 8
+$title
+ridft
+$closed shells
+ a       1-5                                    ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/relax/h2o_cartesian/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/relax/h2o_cartesian/TM_v7.5.1/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/relax/h2o_cartesian/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/relax/h2o_cartesian/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/relax/h2o_cartesian/TM_v7.5.1/control
new file mode 100644
index 0000000..ca9d021
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/relax/h2o_cartesian/TM_v7.5.1/control
@@ -0,0 +1,67 @@
+$title
+dscf
+$symmetry c1
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)
+$basis    file=basis
+$uhfmo_alpha   file=alpha
+$uhfmo_beta   file=beta
+$uhf
+$alpha shells
+ a       1-5                                    ( 1 )
+$beta shells
+ a       1-4                                    ( 1 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=1.000  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$scforbitalshift  closedshell=.05
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/relax/h2o_cartesian/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/relax/h2o_cartesian/TM_v7.5.1/coord
new file mode 100644
index 0000000..e5b5b31
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/relax/h2o_cartesian/TM_v7.5.1/coord
@@ -0,0 +1,26 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892405437      o
+    1.41713420892173      0.00000000000000      0.36278946202719      h
+   -1.41713420892173      0.00000000000000      0.36278946202719      h
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          2
+     internal_coordinates        2
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         2 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           0.796203512    2    0
+         2
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/relax/h2o_cartesian/control b/turbomoleio/testfiles/outputs/generation/relax/h2o_cartesian/control
index ca9d021..0a8909c 100644
--- a/turbomoleio/testfiles/outputs/generation/relax/h2o_cartesian/control
+++ b/turbomoleio/testfiles/outputs/generation/relax/h2o_cartesian/control
@@ -1,5 +1,3 @@
-$title
-dscf
 $symmetry c1
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -19,10 +17,6 @@ $basis    file=basis
 $uhfmo_alpha   file=alpha
 $uhfmo_beta   file=beta
 $uhf
-$alpha shells
- a       1-5                                    ( 1 )
-$beta shells
- a       1-4                                    ( 1 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -64,4 +58,10 @@ $rundimensions
    nbf(CAO)=19
    nbf(AO)=18
 $last step     define
+$title
+dscf
+$alpha shells
+ a       1-5                                    ( 1 )
+$beta shells
+ a       1-4                                    ( 1 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/relax/h2o_internal/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/relax/h2o_internal/TM_v7.5.1/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/relax/h2o_internal/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/relax/h2o_internal/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/relax/h2o_internal/TM_v7.5.1/control
new file mode 100644
index 0000000..765c675
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/relax/h2o_internal/TM_v7.5.1/control
@@ -0,0 +1,65 @@
+$title
+dscf
+$symmetry c2v
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   on
+ redundant  on
+ cartesian  off
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a1      1-3                                    ( 2 )
+ b1      1                                      ( 2 )
+ b2      1                                      ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/relax/h2o_internal/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/relax/h2o_internal/TM_v7.5.1/coord
new file mode 100644
index 0000000..e5b5b31
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/relax/h2o_internal/TM_v7.5.1/coord
@@ -0,0 +1,26 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892405437      o
+    1.41713420892173      0.00000000000000      0.36278946202719      h
+   -1.41713420892173      0.00000000000000      0.36278946202719      h
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          2
+     internal_coordinates        2
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         2 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           0.796203512    2    0
+         2
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/relax/h2o_internal/control b/turbomoleio/testfiles/outputs/generation/relax/h2o_internal/control
index 765c675..e293ad7 100644
--- a/turbomoleio/testfiles/outputs/generation/relax/h2o_internal/control
+++ b/turbomoleio/testfiles/outputs/generation/relax/h2o_internal/control
@@ -1,5 +1,3 @@
-$title
-dscf
 $symmetry c2v
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -17,10 +15,6 @@ h  2-3                                                                         \
    basis =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a1      1-3                                    ( 2 )
- b1      1                                      ( 2 )
- b2      1                                      ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -62,4 +56,10 @@ $rundimensions
    nbf(CAO)=19
    nbf(AO)=18
 $last step     define
+$title
+dscf
+$closed shells
+ a1      1-3                                    ( 2 )
+ b1      1                                      ( 2 )
+ b2      1                                      ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/TM_v7.5.1/auxbasis b/turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/TM_v7.5.1/auxbasis
new file mode 100644
index 0000000..7ccdbe6
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/TM_v7.5.1/auxbasis
@@ -0,0 +1,146 @@
+$cbas
+*
+o def-SV(P)
+# o     (8s6p5d3f) / [6s5p4d1f]     {311111/21111/2111/3}
+*
+   3  s
+  364.91291000      0.58060367000
+  77.387094000       1.4017984900
+  24.301706000      0.34994578000
+   1  s
+  8.4369545000       1.0000000000
+   1  s
+  3.1527941000       1.0000000000
+   1  s
+  1.5775430000       1.0000000000
+   1  s
+ 0.78178244000       1.0000000000
+   1  s
+ 0.31652679000       1.0000000000
+   2  p
+  56.735948000       1.0602441000
+  14.997217000       1.2003825800
+   1  p
+  5.6428116000       1.0000000000
+   1  p
+  2.4069219800       1.0000000000
+   1  p
+  1.0264059600       1.0000000000
+   1  p
+ 0.43769977000       1.0000000000
+   2  d
+  12.446821000       1.1371699500
+  6.1216917000      0.77017590000
+   1  d
+  2.7102949000       1.0000000000
+   1  d
+  1.1524061000       1.0000000000
+   1  d
+ 0.41386174000       1.0000000000
+   3  f
+  4.7793539000      0.25251741000
+  2.3204642000       1.7867127800
+  1.0912804000      0.32923623000
+*
+h def-SV(P)
+# h     (4s3p2d) / [3s2p1d]     {211/21/2}
+*
+   2  s
+  9.3352160900      0.64609379000
+  1.8611070400       1.3700524100
+   1  s
+ 0.59512466000       1.0000000000
+   1  s
+ 0.26448099000       1.0000000000
+   2  p
+  2.4524982100      0.13284956000
+  1.3540383000       1.4527621500
+   1  p
+ 0.59522394000       1.0000000000
+   2  d
+  1.5816376600       1.4936739700
+ 0.62743960000     -0.10706900000E-01
+*
+$jkbas
+*
+o def-SV(P)
+# o     (14s10p6d2f1g) / [10s8p4d2f1g]     {5111111111/31111111/3111/11/1}
+*
+   5  s
+  625.28298110      0.18479249890
+  253.93274180      0.19224605780
+  109.04929550      0.59372043000
+  49.423005600      0.60593463970
+  23.580521100      0.45741933600
+   1  s
+  11.807759100       1.0000000000
+   1  s
+  6.1827814000       1.0000000000
+   1  s
+  3.3709061000       1.0000000000
+   1  s
+  1.9042805000       1.0000000000
+   1  s
+  1.1085447000       1.0000000000
+   1  s
+ 0.66098860000       1.0000000000
+   1  s
+ 0.40108140000       1.0000000000
+   1  s
+ 0.24597690000       1.0000000000
+   1  s
+ 0.15139390000       1.0000000000
+   3  p
+  77.687483800      0.39010104350
+  22.415388400      0.83793482660
+  9.8906463000      0.38168888150
+   1  p
+  5.4848863000       1.0000000000
+   1  p
+  2.9732983000       1.0000000000
+   1  p
+  1.4735260000       1.0000000000
+   1  p
+ 0.73603410000       1.0000000000
+   1  p
+ 0.36974140000       1.0000000000
+   1  p
+ 0.18637210000       1.0000000000
+   1  p
+ 0.94990600000E-01   1.0000000000
+   3  d
+  37.707107400      0.77860015600E-01
+  14.775254300      0.31355206270
+  5.8470900000      0.94637356360
+   1  d
+  2.3304365000       1.0000000000
+   1  d
+ 0.93282670000       1.0000000000
+   1  d
+ 0.37392850000       1.0000000000
+   1  f
+  3.0293422000      0.76154791140
+   1  f
+ 0.92484900000      0.64810861640
+   1  g
+  1.6934809000       1.0000000000
+*
+h def-SV(P)
+# h     (4s2p2d) / [2s2p2d]     {31/11/11}
+*
+   3  s
+  22.068343000      0.53033986000E-01
+  4.3905712000      0.39465220220
+  1.0540787000      0.91729877120
+   1  s
+ 0.27178740000       1.0000000000
+   1  p
+  1.8529979000       1.0000000000
+   1  p
+ 0.38810340000       1.0000000000
+   1  d
+  2.5579933000       1.0000000000
+   1  d
+ 0.32926490000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/TM_v7.5.1/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/TM_v7.5.1/control
new file mode 100644
index 0000000..828d4ab
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/TM_v7.5.1/control
@@ -0,0 +1,75 @@
+$title
+ridft_rimp2
+$symmetry c1 n
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)                                                          \
+   cbas  =o def-SV(P)                                                          \
+   jkbas =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)                                                          \
+   cbas  =h def-SV(P)                                                          \
+   jkbas =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a       1-5                                    ( 2 )
+$scfiterlimit      200
+$scfconv        7
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$denconv     0.10000000E-06
+$freeze
+ implicit core=    1 virt=    0
+$cbas    file=auxbasis
+$ricc2
+  mp2
+  geoopt model=mp2       state=(x)
+$ricore      500
+$rij
+$jkbas    file=auxbasis
+$rik
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/TM_v7.5.1/coord
new file mode 100644
index 0000000..e5b5b31
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/TM_v7.5.1/coord
@@ -0,0 +1,26 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892405437      o
+    1.41713420892173      0.00000000000000      0.36278946202719      h
+   -1.41713420892173      0.00000000000000      0.36278946202719      h
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          2
+     internal_coordinates        2
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         2 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           0.796203512    2    0
+         2
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/control b/turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/control
index 828d4ab..563d175 100644
--- a/turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/control
+++ b/turbomoleio/testfiles/outputs/generation/ricc2/h2o_std_mp2/control
@@ -1,5 +1,3 @@
-$title
-ridft_rimp2
 $symmetry c1 n
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -21,8 +19,6 @@ h  2-3                                                                         \
    jkbas =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a       1-5                                    ( 2 )
 $scfiterlimit      200
 $scfconv        7
 $thize     0.10000000E-04
@@ -72,4 +68,8 @@ $rundimensions
    nbf(CAO)=19
    nbf(AO)=18
 $last step     define
+$title
+ridft_rimp2
+$closed shells
+ a       1-5                                    ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/TM_v7.5.1/auxbasis b/turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/TM_v7.5.1/auxbasis
new file mode 100644
index 0000000..c8b8971
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/TM_v7.5.1/auxbasis
@@ -0,0 +1,35 @@
+$jbas
+*
+b def-SV(P)
+# b     (8s3p3d1f) / [6s3p3d1f]     {311111/111/111/1}
+*
+   3  s
+  284.82680000      0.36195832900
+  84.010592000      0.89362082300
+  26.364919000       2.0986505600
+   1  s
+  8.7312190000       1.3449459800
+   1  s
+  3.0213380000     -0.38086140000E-01
+   1  s
+  1.0801440000      0.34137440200E-01
+   1  s
+ 0.39399000000      0.29943604400
+   1  s
+ 0.14468900000      0.37616928100E-01
+   1  p
+  1.2229760000     -0.17675020900E-01
+   1  p
+ 0.49485300000     -0.77234583400E-02
+   1  p
+ 0.20879300000     -0.43175216200E-01
+   1  d
+  2.4018980000      0.34346756000E-01
+   1  d
+ 0.76449700000      0.56173626900E-01
+   1  d
+ 0.25749400000      0.21633955200E-01
+   1  f
+ 0.91306700000      0.27924652600E-01
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/TM_v7.5.1/basis
new file mode 100644
index 0000000..d9396c4
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/TM_v7.5.1/basis
@@ -0,0 +1,25 @@
+$basis
+*
+b def-SV(P)
+# b     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  839.31830086     -0.55929201074E-02
+  126.26464843     -0.41565520771E-01
+  28.620600763     -0.18299816983
+  7.8793722710     -0.46540391866
+  2.4088857172     -0.44173884791
+   1  s
+ 0.25105109036       1.0000000000
+   1  s
+ 0.83648866069E-01   1.0000000000
+   3  p
+  6.0332223619     -0.35603672456E-01
+  1.2499157866     -0.19895775769
+ 0.33871676350     -0.50850202618
+   1  p
+ 0.96415632351E-01   1.0000000000
+   1  d
+ 0.50000000000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/TM_v7.5.1/control
new file mode 100644
index 0000000..92a09dd
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/TM_v7.5.1/control
@@ -0,0 +1,96 @@
+$title
+ridft
+$symmetry d14d
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+b  1-28                                                                        \
+   basis =b def-SV(P)                                                          \
+   jbas  =b def-SV(P)
+$basis    file=basis
+$uhfmo_alpha   file=alpha
+$uhfmo_beta   file=beta
+$uhf
+$alpha shells
+ a1      1-4                                    ( 1 )
+ b2      1-3                                    ( 1 )
+ e1      1-4                                    ( 1 )
+ e2      1-4                                    ( 1 )
+ e3      1-4                                    ( 1 )
+ e4      1-2                                    ( 1 )
+ e5      1-2                                    ( 1 )
+ e6      1-2                                    ( 1 )
+ e7      1-2                                    ( 1 )
+ e8      1-2                                    ( 1 )
+ e9      1-2                                    ( 1 )
+ e10     1-2                                    ( 1 )
+ e11     1-2                                    ( 1 )
+ e12     1-2                                    ( 1 )
+ e13     1-2                                    ( 1 )
+$beta shells
+ a1      1-4                                    ( 1 )
+ b2      1-3                                    ( 1 )
+ e1      1-4                                    ( 1 )
+ e2      1-4                                    ( 1 )
+ e3      1-3                                    ( 1 )
+ e4      1-2                                    ( 1 )
+ e5      1-2                                    ( 1 )
+ e6      1-2                                    ( 1 )
+ e7      1-2                                    ( 1 )
+ e8      1-2                                    ( 1 )
+ e9      1-2                                    ( 1 )
+ e10     1-2                                    ( 1 )
+ e11     1-2                                    ( 1 )
+ e12     1-2                                    ( 1 )
+ e13     1-2                                    ( 1 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=1.000  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$scforbitalshift  closedshell=.05
+$ricore      500
+$rij
+$jbas    file=auxbasis
+$rundimensions
+   natoms=28
+   nbf(CAO)=420
+   nbf(AO)=392
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/TM_v7.5.1/coord
new file mode 100644
index 0000000..7b7c0fc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/TM_v7.5.1/coord
@@ -0,0 +1,31 @@
+$coord
+   -0.77134581084605     -6.84588341734827      1.44112692588123      b
+    2.27535893272272     -6.50260223688276      1.44112692588123      b
+    4.87140093421973     -4.87140093421973      1.44112692588123      b
+    6.50260223688276     -2.27535893272272      1.44112692588123      b
+    6.84588341734827      0.77134581084605      1.44112692588123      b
+    5.83325342775767      3.66527605664119      1.44112692588123      b
+    3.66527605664119      5.83325342775767      1.44112692588123      b
+    0.77134581084605      6.84588341734827      1.44112692588123      b
+   -2.27535893272272      6.50260223688276      1.44112692588123      b
+   -4.87140093421973      4.87140093421973      1.44112692588123      b
+   -6.50260223688276      2.27535893272272      1.44112692588123      b
+   -6.84588341734827     -0.77134581084605      1.44112692588123      b
+   -5.83325342775767     -3.66527605664119      1.44112692588123      b
+   -3.66527605664119     -5.83325342775767      1.44112692588123      b
+   -0.77134581084605      6.84588341734827     -1.44112692588123      b
+   -3.66527605664119      5.83325342775767     -1.44112692588123      b
+   -5.83325342775767      3.66527605664119     -1.44112692588123      b
+   -6.84588341734827      0.77134581084605     -1.44112692588123      b
+   -6.50260223688276     -2.27535893272272     -1.44112692588123      b
+   -4.87140093421973     -4.87140093421973     -1.44112692588123      b
+   -2.27535893272272     -6.50260223688276     -1.44112692588123      b
+    0.77134581084605     -6.84588341734827     -1.44112692588123      b
+    3.66527605664119     -5.83325342775767     -1.44112692588123      b
+    5.83325342775767     -3.66527605664119     -1.44112692588123      b
+    6.84588341734827     -0.77134581084605     -1.44112692588123      b
+    6.50260223688276      2.27535893272272     -1.44112692588123      b
+    4.87140093421973      4.87140093421973     -1.44112692588123      b
+    2.27535893272272      6.50260223688276     -1.44112692588123      b
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/control b/turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/control
index 92a09dd..1ac069e 100644
--- a/turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/control
+++ b/turbomoleio/testfiles/outputs/generation/ridft/b28_many_irreps/control
@@ -1,5 +1,3 @@
-$title
-ridft
 $symmetry d14d
 $user-defined bonds    file=coord
 $coord    file=coord
@@ -17,38 +15,6 @@ $basis    file=basis
 $uhfmo_alpha   file=alpha
 $uhfmo_beta   file=beta
 $uhf
-$alpha shells
- a1      1-4                                    ( 1 )
- b2      1-3                                    ( 1 )
- e1      1-4                                    ( 1 )
- e2      1-4                                    ( 1 )
- e3      1-4                                    ( 1 )
- e4      1-2                                    ( 1 )
- e5      1-2                                    ( 1 )
- e6      1-2                                    ( 1 )
- e7      1-2                                    ( 1 )
- e8      1-2                                    ( 1 )
- e9      1-2                                    ( 1 )
- e10     1-2                                    ( 1 )
- e11     1-2                                    ( 1 )
- e12     1-2                                    ( 1 )
- e13     1-2                                    ( 1 )
-$beta shells
- a1      1-4                                    ( 1 )
- b2      1-3                                    ( 1 )
- e1      1-4                                    ( 1 )
- e2      1-4                                    ( 1 )
- e3      1-3                                    ( 1 )
- e4      1-2                                    ( 1 )
- e5      1-2                                    ( 1 )
- e6      1-2                                    ( 1 )
- e7      1-2                                    ( 1 )
- e8      1-2                                    ( 1 )
- e9      1-2                                    ( 1 )
- e10     1-2                                    ( 1 )
- e11     1-2                                    ( 1 )
- e12     1-2                                    ( 1 )
- e13     1-2                                    ( 1 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -93,4 +59,38 @@ $rundimensions
    nbf(CAO)=420
    nbf(AO)=392
 $last step     define
+$title
+ridft
+$alpha shells
+ a1      1-4                                    ( 1 )
+ b2      1-3                                    ( 1 )
+ e1      1-4                                    ( 1 )
+ e2      1-4                                    ( 1 )
+ e3      1-4                                    ( 1 )
+ e4      1-2                                    ( 1 )
+ e5      1-2                                    ( 1 )
+ e6      1-2                                    ( 1 )
+ e7      1-2                                    ( 1 )
+ e8      1-2                                    ( 1 )
+ e9      1-2                                    ( 1 )
+ e10     1-2                                    ( 1 )
+ e11     1-2                                    ( 1 )
+ e12     1-2                                    ( 1 )
+ e13     1-2                                    ( 1 )
+$beta shells
+ a1      1-4                                    ( 1 )
+ b2      1-3                                    ( 1 )
+ e1      1-4                                    ( 1 )
+ e2      1-4                                    ( 1 )
+ e3      1-3                                    ( 1 )
+ e4      1-2                                    ( 1 )
+ e5      1-2                                    ( 1 )
+ e6      1-2                                    ( 1 )
+ e7      1-2                                    ( 1 )
+ e8      1-2                                    ( 1 )
+ e9      1-2                                    ( 1 )
+ e10     1-2                                    ( 1 )
+ e11     1-2                                    ( 1 )
+ e12     1-2                                    ( 1 )
+ e13     1-2                                    ( 1 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/TM_v7.5.1/auxbasis b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/TM_v7.5.1/auxbasis
new file mode 100644
index 0000000..95e3afe
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/TM_v7.5.1/auxbasis
@@ -0,0 +1,48 @@
+$jbas
+*
+o def-SV(P)
+# o     (8s3p3d1f) / [6s3p3d1f]     {311111/111/111/1}
+*
+   3  s
+  896.10357000      0.59760749700
+  269.72523200       1.5358077900
+  85.615077000       4.0470231300
+   1  s
+  28.445035000       3.4984208300
+   1  s
+  9.8069810000     -0.24387498700E-01
+   1  s
+  3.4747220000      0.32147717800
+   1  s
+  1.2519210000       1.1625987000
+   1  s
+ 0.45361300000      0.25268306900
+   1  p
+ 0.61470886295     -0.85578439300E-01
+   1  p
+  1.4753012711      0.41799959400E-01
+   1  p
+  3.6956296840     -0.58551078600E-01
+   1  d
+  7.6526720000      0.88298462700E-01
+   1  d
+  2.2178680000      0.11926244900
+   1  d
+ 0.68233700000      0.44873891700E-01
+   1  f
+  2.1917808219       1.0000000000
+*
+h def-SV(P)
+# h     (4s2p) / [2s1p]     {31/2}
+*
+   3  s
+  9.3081300000      0.34466183000E-01
+  2.3067180000      0.12253379600
+ 0.75201200000      0.18250021100
+   1  s
+ 0.27397800000      0.22150547900E-01
+   2  p
+  2.0327040000      0.29513659100E-01
+ 0.79025200000      0.32755872800E-01
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/TM_v7.5.1/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/TM_v7.5.1/control
new file mode 100644
index 0000000..ab16a70
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/TM_v7.5.1/control
@@ -0,0 +1,70 @@
+$title
+ridft
+$symmetry c1
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)                                                          \
+   jbas  =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)                                                          \
+   jbas  =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a       1-5                                    ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$ricore      500
+$rij
+$jbas    file=auxbasis
+$marij
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$disp
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/TM_v7.5.1/coord
new file mode 100644
index 0000000..e5b5b31
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/TM_v7.5.1/coord
@@ -0,0 +1,26 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892405437      o
+    1.41713420892173      0.00000000000000      0.36278946202719      h
+   -1.41713420892173      0.00000000000000      0.36278946202719      h
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          2
+     internal_coordinates        2
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         2 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           0.796203512    2    0
+         2
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/control b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/control
index ab16a70..6d8f3e1 100644
--- a/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/control
+++ b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd2_marij/control
@@ -1,5 +1,3 @@
-$title
-ridft
 $symmetry c1
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -19,8 +17,6 @@ h  2-3                                                                         \
    jbas  =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a       1-5                                    ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -67,4 +63,8 @@ $rundimensions
    nbf(AO)=18
 $last step     define
 $disp
+$title
+ridft
+$closed shells
+ a       1-5                                    ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/TM_v7.5.1/auxbasis b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/TM_v7.5.1/auxbasis
new file mode 100644
index 0000000..95e3afe
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/TM_v7.5.1/auxbasis
@@ -0,0 +1,48 @@
+$jbas
+*
+o def-SV(P)
+# o     (8s3p3d1f) / [6s3p3d1f]     {311111/111/111/1}
+*
+   3  s
+  896.10357000      0.59760749700
+  269.72523200       1.5358077900
+  85.615077000       4.0470231300
+   1  s
+  28.445035000       3.4984208300
+   1  s
+  9.8069810000     -0.24387498700E-01
+   1  s
+  3.4747220000      0.32147717800
+   1  s
+  1.2519210000       1.1625987000
+   1  s
+ 0.45361300000      0.25268306900
+   1  p
+ 0.61470886295     -0.85578439300E-01
+   1  p
+  1.4753012711      0.41799959400E-01
+   1  p
+  3.6956296840     -0.58551078600E-01
+   1  d
+  7.6526720000      0.88298462700E-01
+   1  d
+  2.2178680000      0.11926244900
+   1  d
+ 0.68233700000      0.44873891700E-01
+   1  f
+  2.1917808219       1.0000000000
+*
+h def-SV(P)
+# h     (4s2p) / [2s1p]     {31/2}
+*
+   3  s
+  9.3081300000      0.34466183000E-01
+  2.3067180000      0.12253379600
+ 0.75201200000      0.18250021100
+   1  s
+ 0.27397800000      0.22150547900E-01
+   2  p
+  2.0327040000      0.29513659100E-01
+ 0.79025200000      0.32755872800E-01
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/TM_v7.5.1/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/TM_v7.5.1/control
new file mode 100644
index 0000000..d181ecf
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/TM_v7.5.1/control
@@ -0,0 +1,69 @@
+$title
+ridft
+$symmetry c1
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)                                                          \
+   jbas  =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)                                                          \
+   jbas  =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a       1-5                                    ( 2 )
+$scfiterlimit        3
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$ricore      500
+$rij
+$jbas    file=auxbasis
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$disp3 bj
+$scfconv 8
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/TM_v7.5.1/coord
new file mode 100644
index 0000000..e5b5b31
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/TM_v7.5.1/coord
@@ -0,0 +1,26 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892405437      o
+    1.41713420892173      0.00000000000000      0.36278946202719      h
+   -1.41713420892173      0.00000000000000      0.36278946202719      h
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          2
+     internal_coordinates        2
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         2 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           0.796203512    2    0
+         2
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/control b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/control
index d181ecf..4e2db76 100644
--- a/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/control
+++ b/turbomoleio/testfiles/outputs/generation/ridft/h2o_dftd3-bj_not_conv/control
@@ -1,5 +1,3 @@
-$title
-ridft
 $symmetry c1
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -19,8 +17,6 @@ h  2-3                                                                         \
    jbas  =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a       1-5                                    ( 2 )
 $scfiterlimit        3
 $thize     0.10000000E-04
 $thime        5
@@ -66,4 +62,8 @@ $rundimensions
 $last step     define
 $disp3 bj
 $scfconv 8
+$title
+ridft
+$closed shells
+ a       1-5                                    ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/TM_v7.5.1/auxbasis b/turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/TM_v7.5.1/auxbasis
new file mode 100644
index 0000000..9d791f6
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/TM_v7.5.1/auxbasis
@@ -0,0 +1,83 @@
+$jkbas
+*
+n def-SV(P)
+# n     (14s10p6d2f1g) / [10s8p4d2f1g]     {5111111111/31111111/3111/11/1}
+*
+   5  s
+  502.86084920      0.17948662110
+  209.96500460      0.16394914980
+  92.434008900      0.55297971800
+  42.817583500      0.58582103980
+  20.817615400      0.53192624460
+   1  s
+  10.591289400      0.94798946400E-01
+   1  s
+  5.6186543000       1.0000000000
+   1  s
+  3.0952689000       1.0000000000
+   1  s
+  1.7624885000       1.0000000000
+   1  s
+  1.0319737000       1.0000000000
+   1  s
+ 0.61783520000       1.0000000000
+   1  s
+ 0.37593430000       1.0000000000
+   1  s
+ 0.23100830000       1.0000000000
+   1  s
+ 0.14242240000       1.0000000000
+   3  p
+  44.607497200      0.51530130010
+  22.523067100      0.19383347500
+  11.372330300      0.81042183410
+   1  p
+  5.7421344000      0.20027382490
+   1  p
+  2.8993384000       1.0000000000
+   1  p
+  1.4639486000       1.0000000000
+   1  p
+ 0.73918610000       1.0000000000
+   1  p
+ 0.37323510000       1.0000000000
+   1  p
+ 0.18845670000       1.0000000000
+   1  p
+ 0.95157100000E-01   1.0000000000
+   3  d
+  46.844040600      0.39944270800E-01
+  14.882456100      0.27216475910
+  5.3437066000      0.96142123920
+   1  d
+  2.1154199000       1.0000000000
+   1  d
+ 0.89232180000       1.0000000000
+   1  d
+ 0.38480430000       1.0000000000
+   1  f
+  2.4229788000      0.69222939090
+   1  f
+ 0.83354410000      0.72167753900
+   1  g
+  1.4586791000       1.0000000000
+*
+h def-SV(P)
+# h     (4s2p2d) / [2s2p2d]     {31/11/11}
+*
+   3  s
+  22.068343000      0.53033986000E-01
+  4.3905712000      0.39465220220
+  1.0540787000      0.91729877120
+   1  s
+ 0.27178740000       1.0000000000
+   1  p
+  1.8529979000       1.0000000000
+   1  p
+ 0.38810340000       1.0000000000
+   1  d
+  2.5579933000       1.0000000000
+   1  d
+ 0.32926490000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/TM_v7.5.1/basis
new file mode 100644
index 0000000..8d3f543
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+n def-SV(P)
+# n     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  1712.8415853     -0.53934125305E-02
+  257.64812677     -0.40221581118E-01
+  58.458245853     -0.17931144990
+  16.198367905     -0.46376317823
+  5.0052600809     -0.44171422662
+   1  s
+ 0.58731856571       1.0000000000
+   1  s
+ 0.18764592253       1.0000000000
+   3  p
+  13.571470233     -0.40072398852E-01
+  2.9257372874     -0.21807045028
+ 0.79927750754     -0.51294466049
+   1  p
+ 0.21954348034       1.0000000000
+   1  d
+  1.0000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/TM_v7.5.1/control
new file mode 100644
index 0000000..0868054
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/TM_v7.5.1/control
@@ -0,0 +1,68 @@
+$title
+ridft
+$symmetry c1
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+n  1                                                                           \
+   basis =n def-SV(P)                                                          \
+   jkbas =n def-SV(P)
+h  2-4                                                                         \
+   basis =h def-SV(P)                                                          \
+   jkbas =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a       1-5                                    ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional m06
+   gridsize   m3
+$scfconv   7
+$ricore      500
+$rij
+$jkbas    file=auxbasis
+$rik
+$rundimensions
+   natoms=4
+   nbf(CAO)=21
+   nbf(AO)=20
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/TM_v7.5.1/coord
new file mode 100644
index 0000000..cc784d1
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/TM_v7.5.1/coord
@@ -0,0 +1,14 @@
+# RCS ################################################################
+# $Id: nh3,v 1.1 1992/04/14 15:03:21 chi Exp $
+# $Log: nh3,v $
+# Revision 1.1  1992/04/14 15:03:21  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000      0.12917062194577      n
+    1.75612466223131      0.00000000000000     -0.59831613718919      h
+   -0.87806233111566      1.52084856970468     -0.59831613718919      h
+   -0.87806233111566     -1.52084856970468     -0.59831613718919      h
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/control b/turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/control
index 0868054..45f18c4 100644
--- a/turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/control
+++ b/turbomoleio/testfiles/outputs/generation/ridft/nh3_rijk_libxc_m06/control
@@ -1,5 +1,3 @@
-$title
-ridft
 $symmetry c1
 $user-defined bonds    file=coord
 $coord    file=coord
@@ -18,8 +16,6 @@ h  2-4                                                                         \
    jkbas =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a       1-5                                    ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -65,4 +61,8 @@ $rundimensions
    nbf(CAO)=21
    nbf(AO)=20
 $last step     define
+$title
+ridft
+$closed shells
+ a       1-5                                    ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/TM_v7.5.1/auxbasis b/turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/TM_v7.5.1/auxbasis
new file mode 100644
index 0000000..7ccdbe6
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/TM_v7.5.1/auxbasis
@@ -0,0 +1,146 @@
+$cbas
+*
+o def-SV(P)
+# o     (8s6p5d3f) / [6s5p4d1f]     {311111/21111/2111/3}
+*
+   3  s
+  364.91291000      0.58060367000
+  77.387094000       1.4017984900
+  24.301706000      0.34994578000
+   1  s
+  8.4369545000       1.0000000000
+   1  s
+  3.1527941000       1.0000000000
+   1  s
+  1.5775430000       1.0000000000
+   1  s
+ 0.78178244000       1.0000000000
+   1  s
+ 0.31652679000       1.0000000000
+   2  p
+  56.735948000       1.0602441000
+  14.997217000       1.2003825800
+   1  p
+  5.6428116000       1.0000000000
+   1  p
+  2.4069219800       1.0000000000
+   1  p
+  1.0264059600       1.0000000000
+   1  p
+ 0.43769977000       1.0000000000
+   2  d
+  12.446821000       1.1371699500
+  6.1216917000      0.77017590000
+   1  d
+  2.7102949000       1.0000000000
+   1  d
+  1.1524061000       1.0000000000
+   1  d
+ 0.41386174000       1.0000000000
+   3  f
+  4.7793539000      0.25251741000
+  2.3204642000       1.7867127800
+  1.0912804000      0.32923623000
+*
+h def-SV(P)
+# h     (4s3p2d) / [3s2p1d]     {211/21/2}
+*
+   2  s
+  9.3352160900      0.64609379000
+  1.8611070400       1.3700524100
+   1  s
+ 0.59512466000       1.0000000000
+   1  s
+ 0.26448099000       1.0000000000
+   2  p
+  2.4524982100      0.13284956000
+  1.3540383000       1.4527621500
+   1  p
+ 0.59522394000       1.0000000000
+   2  d
+  1.5816376600       1.4936739700
+ 0.62743960000     -0.10706900000E-01
+*
+$jkbas
+*
+o def-SV(P)
+# o     (14s10p6d2f1g) / [10s8p4d2f1g]     {5111111111/31111111/3111/11/1}
+*
+   5  s
+  625.28298110      0.18479249890
+  253.93274180      0.19224605780
+  109.04929550      0.59372043000
+  49.423005600      0.60593463970
+  23.580521100      0.45741933600
+   1  s
+  11.807759100       1.0000000000
+   1  s
+  6.1827814000       1.0000000000
+   1  s
+  3.3709061000       1.0000000000
+   1  s
+  1.9042805000       1.0000000000
+   1  s
+  1.1085447000       1.0000000000
+   1  s
+ 0.66098860000       1.0000000000
+   1  s
+ 0.40108140000       1.0000000000
+   1  s
+ 0.24597690000       1.0000000000
+   1  s
+ 0.15139390000       1.0000000000
+   3  p
+  77.687483800      0.39010104350
+  22.415388400      0.83793482660
+  9.8906463000      0.38168888150
+   1  p
+  5.4848863000       1.0000000000
+   1  p
+  2.9732983000       1.0000000000
+   1  p
+  1.4735260000       1.0000000000
+   1  p
+ 0.73603410000       1.0000000000
+   1  p
+ 0.36974140000       1.0000000000
+   1  p
+ 0.18637210000       1.0000000000
+   1  p
+ 0.94990600000E-01   1.0000000000
+   3  d
+  37.707107400      0.77860015600E-01
+  14.775254300      0.31355206270
+  5.8470900000      0.94637356360
+   1  d
+  2.3304365000       1.0000000000
+   1  d
+ 0.93282670000       1.0000000000
+   1  d
+ 0.37392850000       1.0000000000
+   1  f
+  3.0293422000      0.76154791140
+   1  f
+ 0.92484900000      0.64810861640
+   1  g
+  1.6934809000       1.0000000000
+*
+h def-SV(P)
+# h     (4s2p2d) / [2s2p2d]     {31/11/11}
+*
+   3  s
+  22.068343000      0.53033986000E-01
+  4.3905712000      0.39465220220
+  1.0540787000      0.91729877120
+   1  s
+ 0.27178740000       1.0000000000
+   1  p
+  1.8529979000       1.0000000000
+   1  p
+ 0.38810340000       1.0000000000
+   1  d
+  2.5579933000       1.0000000000
+   1  d
+ 0.32926490000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/TM_v7.5.1/basis
new file mode 100644
index 0000000..0f3cddc
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/TM_v7.5.1/basis
@@ -0,0 +1,35 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/TM_v7.5.1/control
new file mode 100644
index 0000000..828d4ab
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/TM_v7.5.1/control
@@ -0,0 +1,75 @@
+$title
+ridft_rimp2
+$symmetry c1 n
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)                                                          \
+   cbas  =o def-SV(P)                                                          \
+   jkbas =o def-SV(P)
+h  2-3                                                                         \
+   basis =h def-SV(P)                                                          \
+   cbas  =h def-SV(P)                                                          \
+   jkbas =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a       1-5                                    ( 2 )
+$scfiterlimit      200
+$scfconv        7
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$denconv     0.10000000E-06
+$freeze
+ implicit core=    1 virt=    0
+$cbas    file=auxbasis
+$ricc2
+  mp2
+  geoopt model=mp2       state=(x)
+$ricore      500
+$rij
+$jkbas    file=auxbasis
+$rik
+$rundimensions
+   natoms=3
+   nbf(CAO)=19
+   nbf(AO)=18
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/TM_v7.5.1/coord
new file mode 100644
index 0000000..e5b5b31
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/TM_v7.5.1/coord
@@ -0,0 +1,26 @@
+# RCS ################################################################
+# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $
+# $Log: h2o,v $
+# Revision 1.1  1992/04/14 15:03:13  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.00000000000000      0.00000000000000     -0.72557892405437      o
+    1.41713420892173      0.00000000000000      0.36278946202719      h
+   -1.41713420892173      0.00000000000000      0.36278946202719      h
+$redundant
+     number_of_atoms             3
+     degrees_of_freedom          2
+     internal_coordinates        2
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    2           val=   1.78685
+   2 k  1.0000000000000 bend    3    2    1      val= 104.95100
+         2 non zero eigenvalues  of BmBt
+           1           2.360224921    1    0
+         1
+           2           0.796203512    2    0
+         2
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/control b/turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/control
index 828d4ab..563d175 100644
--- a/turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/control
+++ b/turbomoleio/testfiles/outputs/generation/rimp2/h2o_std_mp2/control
@@ -1,5 +1,3 @@
-$title
-ridft_rimp2
 $symmetry c1 n
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -21,8 +19,6 @@ h  2-3                                                                         \
    jkbas =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a       1-5                                    ( 2 )
 $scfiterlimit      200
 $scfconv        7
 $thize     0.10000000E-04
@@ -72,4 +68,8 @@ $rundimensions
    nbf(CAO)=19
    nbf(AO)=18
 $last step     define
+$title
+ridft_rimp2
+$closed shells
+ a       1-5                                    ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/riper/bulk_LiH/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/riper/bulk_LiH/TM_v7.5.1/basis
new file mode 100644
index 0000000..f3594f3
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/riper/bulk_LiH/TM_v7.5.1/basis
@@ -0,0 +1,30 @@
+$basis
+*
+li SV(P)
+# li    (7s2p) / [3s1p]     {511/2}
+*
+   5  s
+  266.27785516      0.64920150325E-02
+  40.069783447      0.47747863215E-01
+  9.0559944389      0.20268796111
+  2.4503009051      0.48606574817
+ 0.72209571855      0.43626977955
+   1  s
+ 0.52810884721E-01   1.0000000000
+   1  s
+ 0.20960948798E-01   1.0000000000
+   2  p
+ 0.45000000000      0.37100000000
+ 0.10000000000       1.0000000000
+*
+h SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/riper/bulk_LiH/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/riper/bulk_LiH/TM_v7.5.1/control
new file mode 100644
index 0000000..e81f2e8
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/riper/bulk_LiH/TM_v7.5.1/control
@@ -0,0 +1,76 @@
+$title
+dscf
+$symmetry c1 n
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+li 1                                                                           \
+   basis =li SV(P)
+h  2                                                                           \
+   basis =h SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a       1-2                                    ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$rundimensions
+   natoms=2
+   nbf(CAO)=8
+   nbf(AO)=8
+$last step     define
+$periodic 3
+$cell
+   5.345185132166401   5.345185132166401   5.345185132166402   60.0 60.0 60.0
+$kpoints
+   nkpoints 1 1 1
+$riper
+   lmaxmom 3
+   sigma 0.01
+   nctrgt 3
+   wsicl 2.0
+   epsbext 1.0d-2
+   thrints 1.0d-8
+   lenonly on
+$optcell
+$scfconv 3
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/riper/bulk_LiH/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/riper/bulk_LiH/TM_v7.5.1/coord
new file mode 100644
index 0000000..382f884
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/riper/bulk_LiH/TM_v7.5.1/coord
@@ -0,0 +1,5 @@
+$coord
+    0.00000000000000      0.00000000000000      0.00000000000000      li
+    5.34518513216640      3.08604407492466      2.18216269241979      h
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/riper/bulk_LiH/control b/turbomoleio/testfiles/outputs/generation/riper/bulk_LiH/control
index e81f2e8..7307c22 100644
--- a/turbomoleio/testfiles/outputs/generation/riper/bulk_LiH/control
+++ b/turbomoleio/testfiles/outputs/generation/riper/bulk_LiH/control
@@ -1,5 +1,3 @@
-$title
-dscf
 $symmetry c1 n
 $user-defined bonds    file=coord
 $coord    file=coord
@@ -16,8 +14,6 @@ h  2                                                                           \
    basis =h SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a       1-2                                    ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -73,4 +69,8 @@ $riper
    lenonly on
 $optcell
 $scfconv 3
+$title
+dscf
+$closed shells
+ a       1-2                                    ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/riper/graphene/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/riper/graphene/TM_v7.5.1/basis
new file mode 100644
index 0000000..b06e403
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/riper/graphene/TM_v7.5.1/basis
@@ -0,0 +1,25 @@
+$basis
+*
+c def-SV(P)
+# c     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  1238.4016938      0.54568832082E-02
+  186.29004992      0.40638409211E-01
+  42.251176346      0.18025593888
+  11.676557932      0.46315121755
+  3.5930506482      0.44087173314
+   1  s
+ 0.40245147363       1.0000000000
+   1  s
+ 0.13090182668       1.0000000000
+   3  p
+  9.4680970621      0.38387871728E-01
+  2.0103545142      0.21117025112
+ 0.54771004707      0.51328172114
+   1  p
+ 0.15268613795       1.0000000000
+   1  d
+ 0.80000000000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/riper/graphene/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/riper/graphene/TM_v7.5.1/control
new file mode 100644
index 0000000..741ce79
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/riper/graphene/TM_v7.5.1/control
@@ -0,0 +1,67 @@
+$title
+dscf
+$symmetry c1 n
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+c  1-2                                                                         \
+   basis =c def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a       1-6                                    ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$rundimensions
+   natoms=2
+   nbf(CAO)=30
+   nbf(AO)=28
+$last step     define
+$periodic 2
+$cell
+   4.664630258336029   4.664630258336029   120.00000085999999
+$kpoints
+   nkpoints 2 2
+$riper
+   sigma 0.01
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/riper/graphene/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/riper/graphene/TM_v7.5.1/coord
new file mode 100644
index 0000000..c9e2817
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/riper/graphene/TM_v7.5.1/coord
@@ -0,0 +1,5 @@
+$coord
+   -0.00000004042336      2.69312551198194      0.00000000000000      c
+    2.33231510895633      1.34656275599097      0.00000000000000      c
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/riper/graphene/control b/turbomoleio/testfiles/outputs/generation/riper/graphene/control
index 741ce79..69f7e1b 100644
--- a/turbomoleio/testfiles/outputs/generation/riper/graphene/control
+++ b/turbomoleio/testfiles/outputs/generation/riper/graphene/control
@@ -1,5 +1,3 @@
-$title
-dscf
 $symmetry c1 n
 $user-defined bonds    file=coord
 $coord    file=coord
@@ -14,8 +12,6 @@ c  1-2                                                                         \
    basis =c def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a       1-6                                    ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -64,4 +60,8 @@ $kpoints
    nkpoints 2 2
 $riper
    sigma 0.01
+$title
+dscf
+$closed shells
+ a       1-6                                    ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/riper/h_chain/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/riper/h_chain/TM_v7.5.1/basis
new file mode 100644
index 0000000..f47ff71
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/riper/h_chain/TM_v7.5.1/basis
@@ -0,0 +1,13 @@
+$basis
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/riper/h_chain/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/riper/h_chain/TM_v7.5.1/control
new file mode 100644
index 0000000..492d492
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/riper/h_chain/TM_v7.5.1/control
@@ -0,0 +1,67 @@
+$title
+dscf
+$symmetry c1 n
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+h  1-2                                                                         \
+   basis =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a       1                                      ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$rundimensions
+   natoms=2
+   nbf(CAO)=4
+   nbf(AO)=4
+$last step     define
+$periodic 1
+$cell
+   3.7794522492515403
+$kpoints
+   nkpoints 4
+$riper
+   sigma 0.01
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/riper/h_chain/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/riper/h_chain/TM_v7.5.1/coord
new file mode 100644
index 0000000..63576d3
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/riper/h_chain/TM_v7.5.1/coord
@@ -0,0 +1,5 @@
+$coord
+    0.94486306231289      0.00000000000000      0.00000000000000      h
+    2.83458918693866      0.00000000000000      0.00000000000000      h
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/riper/h_chain/control b/turbomoleio/testfiles/outputs/generation/riper/h_chain/control
index 492d492..a49cff2 100644
--- a/turbomoleio/testfiles/outputs/generation/riper/h_chain/control
+++ b/turbomoleio/testfiles/outputs/generation/riper/h_chain/control
@@ -1,5 +1,3 @@
-$title
-dscf
 $symmetry c1 n
 $user-defined bonds    file=coord
 $coord    file=coord
@@ -14,8 +12,6 @@ h  1-2                                                                         \
    basis =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a       1                                      ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -64,4 +60,8 @@ $kpoints
    nkpoints 4
 $riper
    sigma 0.01
+$title
+dscf
+$closed shells
+ a       1                                      ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/statpt/aceton_cartesian/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/statpt/aceton_cartesian/TM_v7.5.1/basis
new file mode 100644
index 0000000..439a987
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/statpt/aceton_cartesian/TM_v7.5.1/basis
@@ -0,0 +1,57 @@
+$basis
+*
+o def-SV(P)
+# o     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  2266.1767785     -0.53431809926E-02
+  340.87010191     -0.39890039230E-01
+  77.363135167     -0.17853911985
+  21.479644940     -0.46427684959
+  6.6589433124     -0.44309745172
+   1  s
+ 0.80975975668       1.0000000000
+   1  s
+ 0.25530772234       1.0000000000
+   3  p
+  17.721504317      0.43394573193E-01
+  3.8635505440      0.23094120765
+  1.0480920883      0.51375311064
+   1  p
+ 0.27641544411       1.0000000000
+   1  d
+  1.2000000000       1.0000000000
+*
+c def-SV(P)
+# c     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  1238.4016938      0.54568832082E-02
+  186.29004992      0.40638409211E-01
+  42.251176346      0.18025593888
+  11.676557932      0.46315121755
+  3.5930506482      0.44087173314
+   1  s
+ 0.40245147363       1.0000000000
+   1  s
+ 0.13090182668       1.0000000000
+   3  p
+  9.4680970621      0.38387871728E-01
+  2.0103545142      0.21117025112
+ 0.54771004707      0.51328172114
+   1  p
+ 0.15268613795       1.0000000000
+   1  d
+ 0.80000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/statpt/aceton_cartesian/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/statpt/aceton_cartesian/TM_v7.5.1/control
new file mode 100644
index 0000000..180533e
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/statpt/aceton_cartesian/TM_v7.5.1/control
@@ -0,0 +1,64 @@
+$title
+dscf
+$symmetry c1
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   off
+ redundant  off
+ cartesian  on
+ global     off
+ basis      off
+$atoms
+o  1                                                                           \
+   basis =o def-SV(P)
+c  2-4                                                                         \
+   basis =c def-SV(P)
+h  5-10                                                                        \
+   basis =h def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a       1-16                                   ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$rundimensions
+   natoms=10
+   nbf(CAO)=72
+   nbf(AO)=68
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/statpt/aceton_cartesian/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/statpt/aceton_cartesian/TM_v7.5.1/coord
new file mode 100644
index 0000000..98a7b9a
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/statpt/aceton_cartesian/TM_v7.5.1/coord
@@ -0,0 +1,20 @@
+# RCS ################################################################
+# $Id: aceton,v 1.1 1992/04/14 14:49:59 chi Exp $
+# $Log: aceton,v $
+# Revision 1.1  1992/04/14 14:49:59  chi
+# Initial revision
+#
+# RCS ################################################################
+$coord
+    0.04340035000000     -2.43303953000000      0.00000000000000      o CO
+    2.40289845000000      1.33092842000000      0.00000000000000      c CO
+   -2.44869437000000      1.25914649000000      0.00000000000000      c CH
+   -0.00810063000000     -0.18289217000000      0.00000000000000      c CH
+    2.09020694000000      3.35088178000000      0.00000000000000      h CH
+   -4.02779836000000     -0.02916167000000      0.00000000000000      h CH
+    3.51545227000000      0.83515949000000      1.64389798000000      h CH
+    3.51545227000000      0.83515949000000     -1.64389798000000      h CH
+   -2.56998075000000      2.47145950000000      1.64993688000000      h CH
+   -2.56998075000000      2.47145950000000     -1.64993688000000      h CH
+$user-defined bonds
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/statpt/aceton_cartesian/control b/turbomoleio/testfiles/outputs/generation/statpt/aceton_cartesian/control
index 180533e..b425ec0 100644
--- a/turbomoleio/testfiles/outputs/generation/statpt/aceton_cartesian/control
+++ b/turbomoleio/testfiles/outputs/generation/statpt/aceton_cartesian/control
@@ -1,5 +1,3 @@
-$title
-dscf
 $symmetry c1
 $user-defined bonds    file=coord
 $coord    file=coord
@@ -18,8 +16,6 @@ h  5-10                                                                        \
    basis =h def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a       1-16                                   ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -61,4 +57,8 @@ $rundimensions
    nbf(CAO)=72
    nbf(AO)=68
 $last step     define
+$title
+dscf
+$closed shells
+ a       1-16                                   ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/TM_v7.5.1/auxbasis b/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/TM_v7.5.1/auxbasis
new file mode 100644
index 0000000..1951ca4
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/TM_v7.5.1/auxbasis
@@ -0,0 +1,93 @@
+$jbas
+*
+c def-SV(P)
+# c     (8s3p3d1f) / [6s3p3d1f]     {311111/111/111/1}
+*
+   3  s
+  459.70238600      0.43184479100
+  132.95779200       1.1181169600
+  41.565817000       2.7373541400
+   1  s
+  13.915561000       1.9396315700
+   1  s
+  4.9305290000     -0.42756388800E-02
+   1  s
+  1.8229480000      0.30720805300E-01
+   1  s
+ 0.69205100000      0.52082846600
+   1  s
+ 0.26509300000      0.12487514200
+   1  p
+ 0.32784735795      0.53190985100E-01
+   1  p
+ 0.78683365909      0.13441968800E-02
+   1  p
+  1.9710183160      0.22198600500E-01
+   1  d
+  4.0133010000      0.52468412700E-01
+   1  d
+  1.2475050000      0.80267825200E-01
+   1  d
+ 0.40814800000      0.29636167300E-01
+   1  f
+ 0.90000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s2p) / [2s1p]     {31/2}
+*
+   3  s
+  9.3081300000      0.34466183000E-01
+  2.3067180000      0.12253379600
+ 0.75201200000      0.18250021100
+   1  s
+ 0.27397800000      0.22150547900E-01
+   2  p
+  2.0327040000      0.29513659100E-01
+ 0.79025200000      0.32755872800E-01
+*
+br def-SV(P)
+# br    (16s4p5d1f1g) / [6s4p2d1f1g]     {*21111/1111/41/1/1}
+*
+  10  s
+  30913.138639       2.9240025300
+  10271.903712       7.0592487200
+  3613.3629220       21.303200000
+  1344.0697570       38.703707500
+  527.84275700       25.772493100
+  218.41776900      -8.8049695400
+  94.991627000       20.502381000
+  43.289016000       29.276103600
+  20.596842000      -12.712771400
+  10.189127000       7.1433737600
+   2  s
+  5.2157620000       11.041716000
+  2.7481040000       2.4440798100
+   1  s
+  1.4816790000      -1.2280236800
+   1  s
+ 0.81239200000       1.1282209500
+   1  s
+ 0.44999900000      0.34099040100
+   1  s
+ 0.25011800000      0.28184906000
+   1  p
+  5.2471928671       1.0000000000
+   1  p
+  1.9661244256       1.0000000000
+   1  p
+ 0.79690516600       1.0000000000
+   1  p
+ 0.33204381910       1.0000000000
+   4  d
+  7.9888740000     -0.55129157100E-01
+  3.3420080000      0.57880128200E-01
+  1.4571840000     -0.27826851600E-01
+ 0.65190000000     -0.64904894000E-01
+   1  d
+ 0.29419300000     -0.19114318900E-01
+   1  f
+ 0.71050228310       1.0000000000
+   1  g
+ 0.77800000000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/TM_v7.5.1/basis b/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/TM_v7.5.1/basis
new file mode 100644
index 0000000..b50d0e1
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/TM_v7.5.1/basis
@@ -0,0 +1,81 @@
+$basis
+*
+c def-SV(P)
+# c     (7s4p1d) / [3s2p1d]     {511/31/1}
+*
+   5  s
+  1238.4016938      0.54568832082E-02
+  186.29004992      0.40638409211E-01
+  42.251176346      0.18025593888
+  11.676557932      0.46315121755
+  3.5930506482      0.44087173314
+   1  s
+ 0.40245147363       1.0000000000
+   1  s
+ 0.13090182668       1.0000000000
+   3  p
+  9.4680970621      0.38387871728E-01
+  2.0103545142      0.21117025112
+ 0.54771004707      0.51328172114
+   1  p
+ 0.15268613795       1.0000000000
+   1  d
+ 0.80000000000       1.0000000000
+*
+h def-SV(P)
+# h     (4s) / [2s]     {31}
+*
+   3  s
+  13.010701000      0.19682158000E-01
+  1.9622572000      0.13796524000
+ 0.44453796000      0.47831935000
+   1  s
+ 0.12194962000       1.0000000000
+*
+br def-SV(P)
+# br    (14s10p6d) / [5s4p3d]     {63311/5311/411}
+*
+   6  s
+  113286.38776      0.14283037779E-02
+  17009.626303      0.10950417496E-01
+  3870.1842567      0.54421006604E-01
+  1093.0357227      0.19047907695
+  356.39721797      0.39024642737
+  123.12539643      0.30814432514
+   3  s
+  236.74084007     -0.11228065671
+  28.468661070      0.64775962312
+  11.883443722      0.44235575986
+   3  s
+  21.269633312     -0.22642576323
+  3.6129226841      0.73823712008
+  1.6626648969      0.42683868694
+   1  s
+ 0.34823793232       1.0000000000
+   1  s
+ 0.13019031394       1.0000000000
+   5  p
+  1560.2801881      0.87166669072E-02
+  368.47859205      0.66243637420E-01
+  117.22978849      0.26495610385
+  42.648909248      0.53839160587
+  16.087225096      0.36579387888
+   3  p
+  8.6352810058      0.34248787366
+  3.5613665502      0.57500678213
+  1.5292626609      0.24330394172
+   1  p
+ 0.53064294848       1.0000000000
+   1  p
+ 0.15702758965       1.0000000000
+   4  d
+  104.85518642      0.22650147581E-01
+  30.281143688      0.13455483230
+  10.651394267      0.36474454537
+  3.8699456233      0.49044587056
+   1  d
+  1.3240876762      0.27137289040
+   1  d
+ 0.38900000000       1.0000000000
+*
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/TM_v7.5.1/control b/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/TM_v7.5.1/control
new file mode 100644
index 0000000..4e88f4d
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/TM_v7.5.1/control
@@ -0,0 +1,72 @@
+$title
+ridft
+$symmetry c3v
+$redundant    file=coord
+$user-defined bonds    file=coord
+$coord    file=coord
+$optimize
+ internal   on
+ redundant  on
+ cartesian  off
+ global     off
+ basis      off
+$atoms
+c  1                                                                           \
+   basis =c def-SV(P)                                                          \
+   jbas  =c def-SV(P)
+h  2-4                                                                         \
+   basis =h def-SV(P)                                                          \
+   jbas  =h def-SV(P)
+br 5                                                                           \
+   basis =br def-SV(P)                                                         \
+   jbas  =br def-SV(P)
+$basis    file=basis
+$scfmo   file=mos
+$closed shells
+ a1      1-10                                   ( 2 )
+ e       1-6                                    ( 2 )
+$scfiterlimit      200
+$thize     0.10000000E-04
+$thime        5
+$scfdamp   start=0.300  step=0.050  min=0.100
+$scfdump
+$scfintunit
+ unit=30       size=0        file=twoint
+$scfdiis
+$maxcor    500 MiB  per_core
+$scforbitalshift  automatic=.1
+$drvopt
+   cartesian  on
+   basis      off
+   global     off
+   hessian    on
+   dipole     on
+   nuclear polarizability
+$interconversion  off
+   qconv=1.d-7
+   maxiter=25
+$coordinateupdate
+   dqmax=0.3
+   interpolate  on
+   statistics    5
+$forceupdate
+   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
+   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
+$forceinit on
+   diag=default
+$energy    file=energy
+$grad    file=gradient
+$forceapprox    file=forceapprox
+$dft
+   functional b-p
+   gridsize   m3
+$scfconv   7
+$ricore      500
+$rij
+$jbas    file=auxbasis
+$rundimensions
+   natoms=5
+   nbf(CAO)=56
+   nbf(AO)=52
+$last step     define
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/TM_v7.5.1/coord b/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/TM_v7.5.1/coord
new file mode 100644
index 0000000..7b93e05
--- /dev/null
+++ b/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/TM_v7.5.1/coord
@@ -0,0 +1,29 @@
+$coord
+    0.00000000000000      0.00000000000000     -0.34653371221582      c
+    0.97212284572838      1.68376616000000     -0.98142627852278      h
+    0.97212284572838     -1.68376616000000     -0.98142627852278      h
+   -1.94424569145676      0.00000000000000     -0.98142627852278      h
+    0.00000000000000      0.00000000000000      3.29081254778418      br
+$user-defined bonds
+$redundant
+     number_of_atoms             5
+     degrees_of_freedom          3
+     internal_coordinates        3
+     frozen_coordinates          0
+# definitions of redundant internals
+   1 k  1.0000000000000 stre    1    5           val=   3.63735
+   2 k -0.3970112882625 bend    3    2    1      val=   1.60478
+       -0.3970112882625 bend    4    2    1
+       -0.3970112882625 bend    4    3    1
+        0.4191841723222 bend    5    2    1
+        0.4191841723222 bend    5    3    1
+        0.4191841723222 bend    5    4    1
+   3 k  1.0000000000000 stre    1    4           val=   2.04528
+         3 non zero eigenvalues  of BmBt
+           1           3.280806203    1    0
+         1
+           2           1.000000000    2    0
+         2
+           3           0.691117484    3    0
+         3
+$end
diff --git a/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/control b/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/control
index 4e88f4d..6c9abfa 100644
--- a/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/control
+++ b/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/control
@@ -1,5 +1,3 @@
-$title
-ridft
 $symmetry c3v
 $redundant    file=coord
 $user-defined bonds    file=coord
@@ -22,9 +20,6 @@ br 5                                                                           \
    jbas  =br def-SV(P)
 $basis    file=basis
 $scfmo   file=mos
-$closed shells
- a1      1-10                                   ( 2 )
- e       1-6                                    ( 2 )
 $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
@@ -69,4 +64,9 @@ $rundimensions
    nbf(CAO)=56
    nbf(AO)=52
 $last step     define
+$title
+ridft
+$closed shells
+ a1      1-10                                   ( 2 )
+ e       1-6                                    ( 2 )
 $end
diff --git a/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/coord b/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/coord
index 7b93e05..09252a0 100644
--- a/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/coord
+++ b/turbomoleio/testfiles/outputs/generation/statpt/h3cbr_internal/coord
@@ -1,9 +1,9 @@
 $coord
-    0.00000000000000      0.00000000000000     -0.34653371221582      c
+   -0.00000000000000      0.00000000000000     -0.34653371221582      c
     0.97212284572838      1.68376616000000     -0.98142627852278      h
     0.97212284572838     -1.68376616000000     -0.98142627852278      h
    -1.94424569145676      0.00000000000000     -0.98142627852278      h
-    0.00000000000000      0.00000000000000      3.29081254778418      br
+   -0.00000000000000      0.00000000000000      3.29081254778418      br
 $user-defined bonds
 $redundant
      number_of_atoms             5
@@ -18,7 +18,7 @@ $redundant
         0.4191841723222 bend    5    2    1
         0.4191841723222 bend    5    3    1
         0.4191841723222 bend    5    4    1
-   3 k  1.0000000000000 stre    1    4           val=   2.04528
+   3 k  1.0000000000000 stre    1    2           val=   2.04528
          3 non zero eigenvalues  of BmBt
            1           3.280806203    1    0
          1
diff --git a/turbomoleio/testfiles/outputs/generation/tests_config.yaml b/turbomoleio/testfiles/outputs/generation/tests_config.yaml
index 38bb86a..bdd1557 100644
--- a/turbomoleio/testfiles/outputs/generation/tests_config.yaml
+++ b/turbomoleio/testfiles/outputs/generation/tests_config.yaml
@@ -25,6 +25,7 @@ testlist:
     - h2o_dscf_unconv2
     - h2o_mp2_dscf_mpgrad
     - h2o_mp2_dscf_mpgrad_cosmo
+    - h2o_mp2_dscf_mpgrad_cosmo_nosym
   mpgrad:
     - h2o_std_mp2
     - h2o_std_mp2_gradient
diff --git a/turbomoleio/testfiles/utils.py b/turbomoleio/testfiles/utils.py
index 66e20fd..0a85a5e 100644
--- a/turbomoleio/testfiles/utils.py
+++ b/turbomoleio/testfiles/utils.py
@@ -47,7 +47,7 @@
 from turbomoleio.output.states import EigerRunner, States
 
 TESTDIR = os.path.split(__file__)[0]
-TM_VERSIONS = ["TM_v7.3", "TM_v7.3.1", "TM_v7.4.1", "TM_v7.5.1"]
+TM_VERSIONS = ["TM_v7.3", "TM_v7.3.1", "TM_v7.4.1", "TM_v7.5.1", "TM_v7.6"]
 TESTS_CONFIGS_TM_VERSIONS = {
     tmv: loadfn(os.path.join(TESTDIR, "outputs", tmv, "tests_config.yaml"))
     for tmv in TM_VERSIONS


 
7.5 series
7.6 series
1.4.x series
7.5 series

 
1.3.x series

 
7.4 series
7.4 series

 
1.2.x series

 
7.3 series
7.3 series

 
1.0.x and 1.1.x series