Repository: leeping/geomeTRIC (language: python)

Issue:
ASE interface
This is an interface to ASE (https://gitlab.com/ase/ase/) calculator and any calculator subclasses from there. I have added an engine and related options to the CLI. This has been tested and works very well for my purposes, and I have added an example (water6 adapted) and wrote a bit in the documentation about the engine and it's options.

The outstanding bit is to write a subclass of ASE's optimiser, that is the general object carrying out geometry optimisations. I plan this as a wrapper to this project's optimisations hidden in a class that ASE can understand. I shall write this bit and be finished with the pull request.


Discussion / hints:
There are no tests for the added code just yet. In order to write any, I will need to add `ase` into the travis env
How to fix this python 2 madness? I would just turn off the testing of that tbh, but if you have any idea how to fix the issues, particularly the import of `molecule` that I have not touched here then I would be happy for some assistance here.

Fix patch:
diff --git a/devtools/conda-envs/archived/xtb_ase.yaml b/devtools/conda-envs/archived/xtb_ase.yaml
new file mode 100644
index 00000000..93c79329
--- /dev/null
+++ b/devtools/conda-envs/archived/xtb_ase.yaml
@@ -0,0 +1,18 @@
+# Conda environment with XTB and ASE packages, you can execute the
+# associatedexamples of using an ASE-compatible calculator.
+name: test
+channels:
+  - defaults
+  - conda-forge
+dependencies:
+  # ASE tests require
+  - ase
+  - xtb-python
+
+  # geomeTRIC base depends
+  - numpy
+  - networkx
+
+  # Testing
+  - pytest
+  - pytest-cov
diff --git a/devtools/conda-envs/omm_psi4.yaml b/devtools/conda-envs/omm_psi4.yaml
deleted file mode 100644
index 74b5c27a..00000000
--- a/devtools/conda-envs/omm_psi4.yaml
+++ /dev/null
@@ -1,22 +0,0 @@
-name: test
-channels:
-  - defaults
-  - psi4
-  - omnia
-  - conda-forge
-dependencies:
-    # Psi test depends
-  - psi4 >= 1.3
-  - qcengine >= 0.15
-
-    # OpenMM test depends
-  - openmm
-
-    # geomeTRIC base depends
-  - numpy
-  - networkx
-
-    # Testing
-  - pytest
-  - codecov
-  - pytest-cov
diff --git a/devtools/conda-envs/omm_psi4_rdkit.yaml b/devtools/conda-envs/omm_psi4_rdkit.yaml
deleted file mode 100644
index 11f6857c..00000000
--- a/devtools/conda-envs/omm_psi4_rdkit.yaml
+++ /dev/null
@@ -1,25 +0,0 @@
-name: test
-channels:
-  - defaults
-  - psi4
-  - omnia
-  - rdkit
-  - conda-forge
-dependencies:
-    # RDKit test depends
-  - rdkit
-    # Psi test depends
-  - psi4 >= 1.3
-  - qcengine >= 0.15
-
-    # OpenMM test depends
-  - openmm
-
-    # geomeTRIC base depends
-  - numpy
-  - networkx
-
-    # Testing
-  - pytest
-  - codecov
-  - pytest-cov
diff --git a/devtools/conda-envs/omm_rdkit.yaml b/devtools/conda-envs/omm_rdkit.yaml
deleted file mode 100644
index 6cfc254a..00000000
--- a/devtools/conda-envs/omm_rdkit.yaml
+++ /dev/null
@@ -1,21 +0,0 @@
-name: test
-channels:
-  - conda-forge
-  - omnia
-  - rdkit
-dependencies:
-    # RDKit test depends
-  - rdkit
-  - qcengine >=0.6*
-
-    # OpenMM test depends
-  - openmm
-
-    # geomeTRIC base depends
-  - numpy
-  - networkx
-
-    # Testing
-  - pytest
-  - codecov
-  - pytest-cov
diff --git a/devtools/conda-envs/openmm_only.yaml b/devtools/conda-envs/openmm_only.yaml
deleted file mode 100644
index 7cb75d5c..00000000
--- a/devtools/conda-envs/openmm_only.yaml
+++ /dev/null
@@ -1,19 +0,0 @@
-name: test
-channels:
-  - conda-forge
-  - omnia
-dependencies:
-    # OpenMM test depends
-  - openmm
-
-    # geomeTRIC base depends
-  - numpy
-  - networkx
-
-    # Testing
-  - pytest
-  - codecov
-  - pytest-cov
-
-    # Python 2.7 specific
-  - future
diff --git a/docs/source/citation.rst b/docs/source/citation.rst
index 59553c39..28cbe6a5 100644
--- a/docs/source/citation.rst
+++ b/docs/source/citation.rst
@@ -20,7 +20,7 @@ Authors: Lee-Ping Wang, Chenchen Song
 Contributors: Yudong Qiu (Psi4 engine, error handling); Daniel G. A. Smith (Testing framework, QCEngine JSON API);
 Sebastian Lee (Molpro engine); Chaya Stern (Travis, Conda); Qiming Sun (Custom engine);
 Alberto Gobbi (Batch energy/gradient, logging); Josh Horton (Convergence criteria, Gaussian engine);
-Tamas K. Stenczel (GitHub Actions)
+Tamas K. Stenczel (GitHub Actions, ASE engine)
 
 Contact Email: leeping [at] ucdavis [dot] edu
 
diff --git a/docs/source/engines.rst b/docs/source/engines.rst
index 47df68ff..20d96cc5 100644
--- a/docs/source/engines.rst
+++ b/docs/source/engines.rst
@@ -33,6 +33,8 @@ Different engines have different features available.  Here is a simple summary:
 +-------------+--------------+-----------------+---------+---------------+------------+
 | Custom      | No           | No              | No      | No            | No         |
 +-------------+--------------+-----------------+---------+---------------+------------+
+| ASE         | No           | No              | No      | No            | No         |
++-------------+--------------+-----------------+---------+---------------+------------+
 
 In what follows, all examples can be found in the ``[root]/examples/`` folder of the source distribution.
 
@@ -41,8 +43,8 @@ TeraChem
 
 Selected using ``--engine tera``.  This is also the default if ``--engine`` is not provided.
 
-Make sure `TeraChem <https://www.petachem.com/>`_ is installed and 
-the ``$TeraChem`` environment variable is properly set (it should be the folder that 
+Make sure `TeraChem <https://www.petachem.com/>`_ is installed and
+the ``$TeraChem`` environment variable is properly set (it should be the folder that
 contains the ``terachem`` executable under ``bin/``).
 Versions 1.9 and above are supported (possibly earlier, but not guaranteed).
 
@@ -69,7 +71,7 @@ Q-Chem
 
 Selected using ``--engine qchem``.
 
-Make sure `Q-Chem <https://www.q-chem.com/>`_ is installed and 
+Make sure `Q-Chem <https://www.q-chem.com/>`_ is installed and
 environment variables are properly set.
 Versions 4.4 and above are supported (possibly earlier, but not guaranteed).
 The input file should contain the molecular structure in Cartesian coordinates.
@@ -107,7 +109,7 @@ Molpro
 
 Selected using ``--engine molpro``.
 
-Make sure `Molpro <https://www.molpro.net/>`_ is installed and 
+Make sure `Molpro <https://www.molpro.net/>`_ is installed and
 environment variables are properly set.
 Versions 2015.1 and above are supported (possibly earlier, but not guaranteed).
 The input file should contain the molecular structure in Cartesian coordinates.
@@ -124,7 +126,7 @@ Gaussian
 
 Selected using ``--engine gaussian``.
 
-Make sure `Gaussian <https://gaussian.com/>`_ is installed and 
+Make sure `Gaussian <https://gaussian.com/>`_ is installed and
 environment variables are properly set.
 Gaussian versions 09 and 16 are supported.
 The input file should contain the molecular structure in Cartesian coordinates.
@@ -147,10 +149,10 @@ Versions 7.1 and above are supported (possibly earlier, but not guaranteed).
 You will need a ``.pdb`` file containing the structure and topology, and either a force field ``.xml`` or system ``.xml`` file (geomeTRIC will autodetect the type).
 (If you provide the name of a force field ``.xml`` file that is not in the current folder but is in the search path of OpenMM, that also works.))
 
-The engine contains an OpenMM Simulation object which is created using the topology information in the ``.pdb`` file and a parameterized system; 
+The engine contains an OpenMM Simulation object which is created using the topology information in the ``.pdb`` file and a parameterized system;
 the latter is either created from the force field ``.xml`` file, or read in from the system ``.xml`` file.
 
-Because this is an MM engine, optimizing conical intersections is not recommended.  
+Because this is an MM engine, optimizing conical intersections is not recommended.
 There is also no way to set the number of threads, as the engine is hard-coded to use the Reference platform.
 
     Note: geomeTRIC's internal routines are currently not efficient for systems containing more than a few hundred atoms,
@@ -159,7 +161,7 @@ There is also no way to set the number of threads, as the engine is hard-coded t
 Gromacs
 -------
 
-Selected using ``--engine gromacs``.  
+Selected using ``--engine gromacs``.
 
 Make sure `Gromacs <https://www.gromacs.org>`_ is installed and environment variables are properly set.
 This engine also requires `ForceBalance <https://www.github.com/leeping/forcebalance>`_ to be installed.
@@ -190,3 +192,18 @@ This is yet another way for quantum chemistry programs to work with geomeTRIC, c
 Basically any class that defines a method to calculate the energy and gradient given the coordinates (all in atomic units) can be used to optimize the geometry.
 
 The custom engine cannot be used via geomeTRIC's command line, but an example for how to code one up is provided in ``<root>/geometric/tests/test_customengine.py``.
+
+ASE Engine
+----------
+
+This is a wrapper engine for any `ASE <https://gitlab.com/ase/ase/>`_-compatible calculator to be used for geometry
+optimisation. The calculator needs to be importable in your Python environment, as well as ASE installed.
+Nb. this means that not only the calculators in the main ASE repo, but any calculator from other projects
+that is subclassed from ASE can be used, eg. `XTB <https://github.com/grimme-lab/xtb-python>`_,
+`GAP (with quippy) <https://github.com/libatoms/quip>`_.
+
+Usage:
+
+* Selected using ``--engine ase``
+* set the class of your calculator with ``--ase-class``, eg. ``--ase-class=xtb.ase.calculator.XTB``, ``--ase-class=quippy.potential.Potential``
+* set any initialisation keyword arguments for the calculator class with ``--ase-kwargs``, where the given argument is parsed as a JSON string. Note, this requires correct quoting, eg. ``--ase-kwargs='{"method":"GFN2-xTB"}'``.
diff --git a/docs/source/options.rst b/docs/source/options.rst
index e0b6ab0b..d3e82236 100644
--- a/docs/source/options.rst
+++ b/docs/source/options.rst
@@ -77,11 +77,11 @@ These options are used if you're requesting something other than the default ene
 
 ``--transition [yes/no]``
 
-Provide ``yes`` to optimize a transition state (first order saddle point). 
+Provide ``yes`` to optimize a transition state (first order saddle point).
 This option changes the behavior of the optimization algorithm and convergence criteria.
 Also, a numerical Hessian will be computed at the start of the optimization (not the end) unless otherwise specified.
 
-    Note: Transition state optimizations are notorious for requiring an initial guess in order to arrive at the desired structure, so it is recommended to start with a high-quality initial guess from constraint scanning or other approaches.    
+    Note: Transition state optimizations are notorious for requiring an initial guess in order to arrive at the desired structure, so it is recommended to start with a high-quality initial guess from constraint scanning or other approaches.
 
 ....
 
@@ -98,7 +98,7 @@ The objective function is defined following `Levine et al. <https://pubs.acs.org
 Presently only TeraChem and Q-Chem have been tested, but this presumably works with other QC engines as well.
 This option slightly changes the behavior of the optimization algorithm, in particular the lower bound on step size for rejecting a bad step is reduced from ``1e-2`` to ``1e-4``.
 
-Additionally, ``--meci engine`` specifies that the engine itself computes the penalty constrained objective function, which means from geomeTRIC's perspective it is similar to an energy minimization, 
+Additionally, ``--meci engine`` specifies that the engine itself computes the penalty constrained objective function, which means from geomeTRIC's perspective it is similar to an energy minimization,
 except for the change in threshold mentioned above.
 
 The parameters to the MECI penalty function are specified using ``--meci_sigma`` (a multiplicative scaling) and ``--meci_alpha`` (a width parameter).
@@ -107,7 +107,7 @@ Setting ``--meci_alpha`` to ``1.0e-3`` often results in convergence of the energ
 
 ....
 
-Additionally, a frequency analysis / harmonic free energy calculation may be specified without any optimization 
+Additionally, a frequency analysis / harmonic free energy calculation may be specified without any optimization
 by providing ``--hessian stop`` (see below).
 
 Hessian options
@@ -121,7 +121,7 @@ These options control the calculation of Hessian (force constant) matrices and d
 
 Specify whether and when to compute the Hessian matrix for optimization and/or frequency analysis.
 The Hessian data will be written to a text file in NumPy format under ``[prefix].tmp/hessian/hessian.txt``.
-The ``<prefix.tmp>/hessian`` folder contains a coordinate file corresponding to the Hessian matrix; 
+The ``<prefix.tmp>/hessian`` folder contains a coordinate file corresponding to the Hessian matrix;
 if the coordinates at run time matches the existing coordinate file, the Hessian will be read from file instead.
 
 Currently, Hessian matrices are computed by geomeTRIC by numerical central difference of the gradient, requiring 1+6*N(atoms) total calculations.
@@ -149,7 +149,7 @@ Possible values to pass to this argument are:
 
 ``--port [9876]``
 
-Provide a port number for the Work Queue distributed computing server.  
+Provide a port number for the Work Queue distributed computing server.
 This is only used for distributing gradient calculations in numerical Hessian calculations.
 This number can range up to 65535, and a number in the high 4-digit range is acceptable.
 Do not use privileged port numbers (less than 1024).
@@ -199,7 +199,7 @@ This section controls various aspects of the optimization algorithm.
 
 ``--maxiter [300]``
 
-This sets the maximum number of optimization steps.  
+This sets the maximum number of optimization steps.
 Most calculations should converge well within 100 steps, so 300 is a safe upper limit for most jobs.
 If convergence fails after 300 steps, then it might be worth taking a close look at the inputs, or if all else fails, contacting the developers.
 
@@ -216,7 +216,7 @@ geomeTRIC uses five convergence criteria, using the same values as Gaussian:
 - The RMS displacement from the previous step (default ``1.2e-3``)
 - The maximum displacement from the previous step (default ``1.8e-3``)
 
-geomeTRIC computes these quantities by taking the norm on each atom 
+geomeTRIC computes these quantities by taking the norm on each atom
 then calculating the RMS/maximum values using the atomic values.
 Convergence is reached when all five variables drop below the criteria.
 
@@ -244,8 +244,8 @@ where ``set`` must be entered exactly and ``SET_NAME`` is one of the entries in
 | ``GAU_VERYTIGHT``    | ``1.0e-6``     | ``1.0e-6``   | ``2.0e-6``   | ``4.0e-6``   | ``6.0e-6``   |
 +----------------------+----------------+--------------+--------------+--------------+--------------+
 
-    Note 1: The user is responsible for setting the SCF / CASSCF / other convergence thresholds 
-    sufficiently tight in the engine, especially when tighter than default convergence criteria are used.  
+    Note 1: The user is responsible for setting the SCF / CASSCF / other convergence thresholds
+    sufficiently tight in the engine, especially when tighter than default convergence criteria are used.
     Otherwise, the energy may jump around erratically instead of reaching convergence.
 
     Note 2: For the case of constrained optimizations, an additional condition is that constrained degrees of freedom
@@ -377,7 +377,7 @@ Activating this option will generate a ForceBalance-readable ``qdata.txt`` file
 
 ``--logINI [log.ini]``
 
-Provide a custom ``log.ini`` file to customize the logger.  
+Provide a custom ``log.ini`` file to customize the logger.
 This is most useful when using geomeTRIC in ways other than the command line.
 Examples are provided in the source distribution under ``<root>/geometric/config/[log.ini, logJson.ini]``.
 
@@ -417,6 +417,25 @@ Provide a Q-Chem scratch folder containing temporary files (e.g. initial molecul
 
 Use Q-Chem style convergence criteria; convergence is reached if the RMS gradient and *either RMS displacement or energy change* falls below the threhsold.
 
+....
+
+``--ase-class [string]``
+
+Specify the calculator class to import and use for ASE engine. This needs to be in your python environment, and hence
+importable. Under the hood, ``importlib`` is used to import it by name if it exists. eg. ``ase.calculators.lj.LennardJones``
+This can be pointing to any class that is a subclass of ``ase.calculators.calculator.Calculator``.
+
+....
+
+``--ase-kwargs [JSON string]``
+
+Specify the keyword arguments for the calculator's initialisation. This is interpreted as a JSON string,
+becoming a dictionary that is passed in at construction of the calculator.
+
+Be mindful of quoting, since JSON uses ``"`` for strings, so it it convenient to pack the command line option into
+single quotes ``'``. For example: ``--ase-kwargs='{"param_filename":"path/to/file.xml"}'``.
+
+
 Debugging options
 -----------------
 
diff --git a/examples/water6_ASE-XTB/README.md b/examples/water6_ASE-XTB/README.md
new file mode 100644
index 00000000..2654f5cf
--- /dev/null
+++ b/examples/water6_ASE-XTB/README.md
@@ -0,0 +1,19 @@
+# 6 water molecules with XTB through ASE
+
+The initial structure was copied from the `water6_psi4` example and converted to simple xyz format.
+
+This example illustrates how to use any ASE [1] calculator that you can import and evaluate energy
+and forces with for optimisations.
+
+The calculator class is specified with the `--ase-class` key, which does not need to be from the
+main ASE project, just like here where we use XTB imported as `xtb.ase.calculator.XTB` [2].
+
+The parameters of the calculator, as keyword args in a JSON string are supplied with the
+`--ase-kwargs='{"method":"GFN2-xTB"}'` key here. Notice that JSON uses double quotes (`"`) and on
+needs to put the string into quotes (single quotes then `'`, or use `\"` appropriately)
+
+References
+----------
+
+- [1] Atomic Simulation Environment (ASE) https://wiki.fysik.dtu.dk/ase/about.html
+- [2] Extended Tight Binding (XTB) https://github.com/grimme-lab/xtb-python
diff --git a/examples/water6_ASE-XTB/command.sh b/examples/water6_ASE-XTB/command.sh
new file mode 100755
index 00000000..a59464cc
--- /dev/null
+++ b/examples/water6_ASE-XTB/command.sh
@@ -0,0 +1,1 @@
+geometric-optimize --ase-class=xtb.ase.calculator.XTB --ase-kwargs='{"method":"GFN2-xTB"}' --engine ase --hessian=first+last water6.xyz
diff --git a/examples/water6_ASE-XTB/output.2021_05_16/water6.log b/examples/water6_ASE-XTB/output.2021_05_16/water6.log
new file mode 100644
index 00000000..7b857297
--- /dev/null
+++ b/examples/water6_ASE-XTB/output.2021_05_16/water6.log
@@ -0,0 +1,296 @@
+geometric-optimize called with the following command line:
+/opt/womble/miniconda3/user_envs/tks32/quip-serial/bin/geometric-optimize --ase-class=xtb.ase.calculator.XTB --ase-kwargs={"method":"GFN2-xTB"} --engine ase --hessian=first+last water6.xyz
+
+                                        [91m())))))))))))))))/[0m                     
+                                    [91m())))))))))))))))))))))))),[0m                
+                                [91m*)))))))))))))))))))))))))))))))))[0m             
+                        [94m#,[0m    [91m()))))))))/[0m                [91m.)))))))))),[0m          
+                      [94m#%%%%,[0m  [91m())))))[0m                        [91m.))))))))*[0m        
+                      [94m*%%%%%%,[0m  [91m))[0m              [93m..[0m              [91m,))))))).[0m      
+                        [94m*%%%%%%,[0m         [93m***************/.[0m        [91m.)))))))[0m     
+                [94m#%%/[0m      [94m(%%%%%%,[0m    [93m/*********************.[0m       [91m)))))))[0m    
+              [94m.%%%%%%#[0m      [94m*%%%%%%,[0m  [93m*******/,[0m     [93m**********,[0m      [91m.))))))[0m   
+                [94m.%%%%%%/[0m      [94m*%%%%%%,[0m  [93m**[0m              [93m********[0m      [91m.))))))[0m  
+          [94m##[0m      [94m.%%%%%%/[0m      [94m(%%%%%%,[0m                  [93m,******[0m      [91m/)))))[0m  
+        [94m%%%%%%[0m      [94m.%%%%%%#[0m      [94m*%%%%%%,[0m    [92m,/////.[0m       [93m******[0m      [91m))))))[0m 
+      [94m#%[0m      [94m%%[0m      [94m.%%%%%%/[0m      [94m*%%%%%%,[0m  [92m////////,[0m      [93m*****/[0m     [91m,)))))[0m 
+    [94m#%%[0m  [94m%%%[0m  [94m%%%#[0m      [94m.%%%%%%/[0m      [94m(%%%%%%,[0m  [92m///////.[0m     [93m/*****[0m      [91m))))).[0m
+  [94m#%%%%.[0m      [94m%%%%%#[0m      [94m/%%%%%%*[0m      [94m#%%%%%%[0m   [92m/////)[0m     [93m******[0m      [91m))))),[0m
+    [94m#%%%%##%[0m  [94m%%%#[0m      [94m.%%%%%%/[0m      [94m(%%%%%%,[0m  [92m///////.[0m     [93m/*****[0m      [91m))))).[0m
+      [94m##[0m     [94m%%%[0m      [94m.%%%%%%/[0m      [94m*%%%%%%,[0m  [92m////////.[0m      [93m*****/[0m     [91m,)))))[0m 
+        [94m#%%%%#[0m      [94m/%%%%%%/[0m      [94m(%%%%%%[0m      [92m/)/)//[0m       [93m******[0m      [91m))))))[0m 
+          [94m##[0m      [94m.%%%%%%/[0m      [94m(%%%%%%,[0m                  [93m*******[0m      [91m))))))[0m  
+                [94m.%%%%%%/[0m      [94m*%%%%%%,[0m  [93m**.[0m             [93m/*******[0m      [91m.))))))[0m  
+              [94m*%%%%%%/[0m      [94m(%%%%%%[0m   [93m********/*..,*/*********[0m       [91m*))))))[0m   
+                [94m#%%/[0m      [94m(%%%%%%,[0m    [93m*********************/[0m        [91m)))))))[0m    
+                        [94m*%%%%%%,[0m         [93m,**************/[0m         [91m,))))))/[0m     
+                      [94m(%%%%%%[0m   [91m()[0m                              [91m))))))))[0m       
+                      [94m#%%%%,[0m  [91m())))))[0m                        [91m,)))))))),[0m        
+                        [94m#,[0m    [91m())))))))))[0m                [91m,)))))))))).[0m          
+                                 [91m()))))))))))))))))))))))))))))))/[0m             
+                                    [91m())))))))))))))))))))))))).[0m                
+                                         [91m())))))))))))))),[0m                     
+
+-=# [1;94m geomeTRIC started. Version: 0+unknown [0m #=-
+ Hessian will be computed for both first and last step.
+ASE-Calculator engine selected. 
+   ASE  calculator:xtb.ase.calculator.XTB
+   ASE calc kwargs:{"method":"GFN2-xTB"}
+54 internal coordinates being used (instead of 54 Cartesians)
+Internal coordinate system (atoms numbered from 1):
+Distance 1-2
+Distance 1-3
+Distance 4-5
+Distance 4-6
+Distance 7-8
+Distance 7-9
+Distance 10-11
+Distance 10-12
+Distance 13-14
+Distance 13-15
+Distance 16-17
+Distance 16-18
+Angle 2-1-3
+Angle 5-4-6
+Angle 8-7-9
+Angle 11-10-12
+Angle 14-13-15
+Angle 17-16-18
+Translation-X 1-3
+Translation-X 4-6
+Translation-X 7-9
+Translation-X 10-12
+Translation-X 13-15
+Translation-X 16-18
+Translation-Y 1-3
+Translation-Y 4-6
+Translation-Y 7-9
+Translation-Y 10-12
+Translation-Y 13-15
+Translation-Y 16-18
+Translation-Z 1-3
+Translation-Z 4-6
+Translation-Z 7-9
+Translation-Z 10-12
+Translation-Z 13-15
+Translation-Z 16-18
+Rotation-A 1-3
+Rotation-A 4-6
+Rotation-A 7-9
+Rotation-A 10-12
+Rotation-A 13-15
+Rotation-A 16-18
+Rotation-B 1-3
+Rotation-B 4-6
+Rotation-B 7-9
+Rotation-B 10-12
+Rotation-B 13-15
+Rotation-B 16-18
+Rotation-C 1-3
+Rotation-C 4-6
+Rotation-C 7-9
+Rotation-C 10-12
+Rotation-C 13-15
+Rotation-C 16-18
+<class 'geometric.internal.Distance'> : 12
+<class 'geometric.internal.Angle'> : 6
+<class 'geometric.internal.TranslationX'> : 6
+<class 'geometric.internal.TranslationY'> : 6
+<class 'geometric.internal.TranslationZ'> : 6
+<class 'geometric.internal.RotationA'> : 6
+<class 'geometric.internal.RotationB'> : 6
+<class 'geometric.internal.RotationC'> : 6
+Coordinates for Hessian not found, recalculating.
+Calculating Cartesian Hessian using finite difference on Cartesian gradients
+
+== Summary of harmonic free energy analysis ==
+Note: Rotational symmetry is set to 1 regardless of true symmetry
+Note: Free energy does not include contribution from 15 imaginary mode(s)
+
+Gibbs free energy contributions calculated at @ 300.00 K:
+Zero-point vibrational energy:                                   81.9672 kcal/mol 
+H   (Trans + Rot + Vib = Tot):   1.4904 +   0.8942 +   4.6719 =   7.0566 kcal/mol 
+S   (Trans + Rot + Vib = Tot):  40.0068 +  29.6318 +  29.4238 =  99.0624 cal/mol/K
+TS  (Trans + Rot + Vib = Tot):  12.0021 +   8.8895 +   8.8271 =  29.7187 kcal/mol 
+
+Ground State Electronic Energy    : E0                        =   -30.43748291 au (    -19099.8089 kcal/mol)
+Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V       =     0.09450856 au (        59.3050 kcal/mol)
+Gibbs Free Energy (Harmonic)      : E0 + ZPVE + [H-TS]_T,R,V  =   -30.34297435 au (    -19040.5039 kcal/mol)
+
+Vibrational analysis written to water6.vdata_first
+Step    0 : Gradient = 9.747e-03/1.676e-02 (rms/max) Energy = -30.4374829119
+Hessian Eigenvalues: -1.14330e-02 -9.64132e-03 -7.25410e-03 ... 5.00522e-01 5.01920e-01 5.02694e-01
+Step    1 : Displace = [0m1.072e-01[0m/[0m2.485e-01[0m (rms/max) Trust = 1.000e-01 (=) Grad = [0m4.017e-03[0m/[0m8.671e-03[0m (rms/max) E (change) = -30.4524127045 ([0m-1.493e-02[0m) Quality = [0m0.956[0m
+Eigenvalues below 1.0000e-05 (-2.2191e-02) - returning guess
+Hessian Eigenvalues: 5.00000e-02 5.00000e-02 5.00000e-02 ... 5.60803e-01 5.60807e-01 5.60816e-01
+Step    2 : Displace = [0m6.137e-02[0m/[0m1.230e-01[0m (rms/max) Trust = 1.414e-01 ([92m+[0m) Grad = [0m3.378e-03[0m/[0m8.713e-03[0m (rms/max) E (change) = -30.4567013941 ([0m-4.289e-03[0m) Quality = [0m1.483[0m
+Hessian Eigenvalues: 1.59210e-02 5.00000e-02 5.00000e-02 ... 5.60806e-01 5.60815e-01 5.62814e-01
+Step    3 : Displace = [0m1.153e-01[0m/[0m2.526e-01[0m (rms/max) Trust = 2.000e-01 ([92m+[0m) Grad = [0m2.838e-03[0m/[0m5.538e-03[0m (rms/max) E (change) = -30.4612476226 ([0m-4.546e-03[0m) Quality = [0m1.211[0m
+Hessian Eigenvalues: 1.01479e-02 5.00000e-02 5.00000e-02 ... 5.60813e-01 5.62297e-01 5.66006e-01
+Step    4 : Displace = [0m7.735e-02[0m/[0m1.968e-01[0m (rms/max) Trust = 2.828e-01 ([92m+[0m) Grad = [0m2.912e-03[0m/[0m6.014e-03[0m (rms/max) E (change) = -30.4639099988 ([0m-2.662e-03[0m) Quality = [0m1.670[0m
+Hessian Eigenvalues: 4.32798e-03 4.71061e-02 5.00000e-02 ... 5.60813e-01 5.61663e-01 5.67675e-01
+Step    5 : Displace = [0m2.136e-01[0m/[0m5.111e-01[0m (rms/max) Trust = 3.000e-01 ([92m+[0m) Grad = [0m3.295e-03[0m/[0m6.691e-03[0m (rms/max) E (change) = -30.4675439368 ([0m-3.634e-03[0m) Quality = [0m0.841[0m
+Hessian Eigenvalues: 6.62593e-03 4.03398e-02 5.00000e-02 ... 5.61090e-01 5.61941e-01 5.67908e-01
+Step    6 : Displace = [0m6.749e-02[0m/[0m1.231e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m2.291e-03[0m/[0m3.548e-03[0m (rms/max) E (change) = -30.4701044206 ([0m-2.560e-03[0m) Quality = [0m1.330[0m
+Hessian Eigenvalues: 1.00187e-02 1.79636e-02 4.87103e-02 ... 5.61385e-01 5.61854e-01 5.64542e-01
+Step    7 : Displace = [0m9.509e-02[0m/[0m1.530e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m2.769e-03[0m/[0m4.678e-03[0m (rms/max) E (change) = -30.4730758747 ([0m-2.971e-03[0m) Quality = [0m1.416[0m
+Hessian Eigenvalues: 5.73646e-03 1.44531e-02 4.86573e-02 ... 5.61345e-01 5.61911e-01 5.68719e-01
+Step    8 : Displace = [0m1.431e-01[0m/[0m2.285e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m3.487e-03[0m/[0m6.047e-03[0m (rms/max) E (change) = -30.4766410844 ([0m-3.565e-03[0m) Quality = [0m1.517[0m
+Hessian Eigenvalues: 2.80444e-03 1.38338e-02 4.73987e-02 ... 5.61563e-01 5.63628e-01 5.71669e-01
+Step    9 : Displace = [0m2.412e-01[0m/[0m4.009e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m6.455e-03[0m/[0m1.106e-02[0m (rms/max) E (change) = -30.4778068181 ([0m-1.166e-03[0m) Quality = [0m0.331[0m
+Hessian Eigenvalues: 6.99912e-03 1.41737e-02 4.45756e-02 ... 5.61915e-01 5.64857e-01 5.72341e-01
+Step   10 : Displace = [0m1.332e-01[0m/[0m2.217e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m2.727e-03[0m/[0m4.921e-03[0m (rms/max) E (change) = -30.4811404680 ([0m-3.334e-03[0m) Quality = [0m0.765[0m
+Hessian Eigenvalues: 9.59120e-03 1.49459e-02 3.60300e-02 ... 5.61595e-01 5.62940e-01 5.65344e-01
+Step   11 : Displace = [0m4.754e-02[0m/[0m1.149e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.520e-03[0m/[0m2.907e-03[0m (rms/max) E (change) = -30.4828919425 ([0m-1.751e-03[0m) Quality = [0m1.702[0m
+Hessian Eigenvalues: 4.95668e-03 1.24839e-02 2.43078e-02 ... 5.61862e-01 5.64551e-01 5.76267e-01
+Step   12 : Displace = [0m1.543e-01[0m/[0m3.394e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m2.838e-03[0m/[0m5.657e-03[0m (rms/max) E (change) = -30.4833142725 ([0m-4.223e-04[0m) Quality = [0m0.181[0m
+Hessian Eigenvalues: 9.87098e-03 1.28487e-02 2.21644e-02 ... 5.62159e-01 5.64581e-01 5.77730e-01
+Step   13 : Displace = [0m8.352e-02[0m/[0m1.465e-01[0m (rms/max) Trust = 7.717e-02 ([91m-[0m) Grad = [0m1.589e-03[0m/[0m3.226e-03[0m (rms/max) E (change) = -30.4847017653 ([0m-1.387e-03[0m) Quality = [0m0.693[0m
+Hessian Eigenvalues: 1.10152e-02 1.32882e-02 2.19984e-02 ... 5.62019e-01 5.64534e-01 5.74572e-01
+Step   14 : Displace = [0m1.903e-02[0m/[0m4.016e-02[0m (rms/max) Trust = 7.717e-02 (=) Grad = [0m8.333e-04[0m/[0m1.699e-03[0m (rms/max) E (change) = -30.4850184067 ([0m-3.166e-04[0m) Quality = [0m1.538[0m
+Hessian Eigenvalues: 6.70930e-03 1.24651e-02 2.17719e-02 ... 5.64191e-01 5.67827e-01 5.75751e-01
+Step   15 : Displace = [0m5.297e-02[0m/[0m1.279e-01[0m (rms/max) Trust = 1.091e-01 ([92m+[0m) Grad = [0m8.093e-04[0m/[0m1.877e-03[0m (rms/max) E (change) = -30.4853712665 ([0m-3.529e-04[0m) Quality = [0m1.065[0m
+Hessian Eigenvalues: 6.34912e-03 1.21683e-02 2.10057e-02 ... 5.64136e-01 5.68018e-01 5.78575e-01
+Step   16 : Displace = [0m2.021e-02[0m/[0m4.269e-02[0m (rms/max) Trust = 1.543e-01 ([92m+[0m) Grad = [0m8.850e-04[0m/[0m2.138e-03[0m (rms/max) E (change) = -30.4855926606 ([0m-2.214e-04[0m) Quality = [0m1.708[0m
+Hessian Eigenvalues: 3.53783e-03 1.16112e-02 1.59126e-02 ... 5.64118e-01 5.68164e-01 5.79115e-01
+Step   17 : Displace = [0m7.674e-02[0m/[0m1.540e-01[0m (rms/max) Trust = 2.183e-01 ([92m+[0m) Grad = [0m1.330e-03[0m/[0m2.463e-03[0m (rms/max) E (change) = -30.4860526233 ([0m-4.600e-04[0m) Quality = [0m1.091[0m
+Hessian Eigenvalues: 3.65220e-03 1.13702e-02 1.48405e-02 ... 5.67613e-01 5.69131e-01 5.76627e-01
+Step   18 : Displace = [0m1.889e-02[0m/[0m3.730e-02[0m (rms/max) Trust = 3.000e-01 ([92m+[0m) Grad = [0m9.010e-04[0m/[0m1.504e-03[0m (rms/max) E (change) = -30.4862296065 ([0m-1.770e-04[0m) Quality = [0m1.462[0m
+Hessian Eigenvalues: 2.71406e-03 1.20551e-02 1.67765e-02 ... 5.64045e-01 5.68755e-01 5.78347e-01
+Step   19 : Displace = [0m4.502e-02[0m/[0m9.939e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m6.511e-04[0m/[0m1.454e-03[0m (rms/max) E (change) = -30.4864590692 ([0m-2.295e-04[0m) Quality = [0m1.342[0m
+Hessian Eigenvalues: 2.13252e-03 1.15846e-02 1.65979e-02 ... 5.64695e-01 5.68722e-01 5.83522e-01
+Step   20 : Displace = [0m3.452e-02[0m/[0m7.955e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m7.285e-04[0m/[0m1.491e-03[0m (rms/max) E (change) = -30.4866048188 ([0m-1.457e-04[0m) Quality = [0m1.446[0m
+Hessian Eigenvalues: 1.63837e-03 1.01613e-02 1.58233e-02 ... 5.64486e-01 5.70744e-01 5.78784e-01
+Step   21 : Displace = [0m3.848e-02[0m/[0m9.221e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m7.424e-04[0m/[0m1.553e-03[0m (rms/max) E (change) = -30.4867441758 ([0m-1.394e-04[0m) Quality = [0m1.403[0m
+Hessian Eigenvalues: 1.38447e-03 9.56661e-03 1.43101e-02 ... 5.64740e-01 5.68529e-01 5.80141e-01
+Step   22 : Displace = [0m3.521e-02[0m/[0m8.974e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m5.513e-04[0m/[0m1.132e-03[0m (rms/max) E (change) = -30.4868662415 ([0m-1.221e-04[0m) Quality = [0m1.432[0m
+Hessian Eigenvalues: 1.15152e-03 7.19418e-03 1.41793e-02 ... 5.66253e-01 5.67539e-01 5.83785e-01
+Step   23 : Displace = [0m4.066e-02[0m/[0m1.037e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m5.852e-04[0m/[0m1.036e-03[0m (rms/max) E (change) = -30.4870081359 ([0m-1.419e-04[0m) Quality = [0m1.522[0m
+Hessian Eigenvalues: 8.37842e-04 5.06724e-03 1.35193e-02 ... 5.65931e-01 5.68094e-01 5.84773e-01
+Step   24 : Displace = [0m6.920e-02[0m/[0m1.786e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.028e-03[0m/[0m1.808e-03[0m (rms/max) E (change) = -30.4872363011 ([0m-2.282e-04[0m) Quality = [0m1.496[0m
+Hessian Eigenvalues: 6.89279e-04 3.42676e-03 1.35477e-02 ... 5.66812e-01 5.72840e-01 5.82151e-01
+Step   25 : Displace = [0m9.602e-02[0m/[0m2.267e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.464e-03[0m/[0m3.267e-03[0m (rms/max) E (change) = -30.4875090262 ([0m-2.727e-04[0m) Quality = [0m1.185[0m
+Hessian Eigenvalues: 9.12910e-04 2.93738e-03 1.33192e-02 ... 5.64917e-01 5.69743e-01 5.80814e-01
+Step   26 : Displace = [0m3.312e-02[0m/[0m4.791e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.010e-03[0m/[0m1.920e-03[0m (rms/max) E (change) = -30.4877404086 ([0m-2.314e-04[0m) Quality = [0m1.447[0m
+Hessian Eigenvalues: 7.86418e-04 4.34912e-03 1.02570e-02 ... 5.65966e-01 5.67845e-01 5.80793e-01
+Step   27 : Displace = [0m9.181e-02[0m/[0m2.104e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.369e-03[0m/[0m2.466e-03[0m (rms/max) E (change) = -30.4879162617 ([0m-1.759e-04[0m) Quality = [0m0.507[0m
+Hessian Eigenvalues: 1.35441e-03 4.28276e-03 9.12547e-03 ... 5.66914e-01 5.67795e-01 5.83339e-01
+Step   28 : Displace = [0m5.328e-02[0m/[0m1.437e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.287e-03[0m/[0m2.612e-03[0m (rms/max) E (change) = -30.4881603297 ([0m-2.441e-04[0m) Quality = [0m0.886[0m
+Hessian Eigenvalues: 1.91663e-03 4.36619e-03 9.52105e-03 ... 5.67423e-01 5.68572e-01 5.79787e-01
+Step   29 : Displace = [0m3.167e-02[0m/[0m6.494e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m8.589e-04[0m/[0m1.574e-03[0m (rms/max) E (change) = -30.4883477199 ([0m-1.874e-04[0m) Quality = [0m1.547[0m
+Hessian Eigenvalues: 1.04416e-03 4.39517e-03 1.21863e-02 ... 5.67405e-01 5.68276e-01 5.80229e-01
+Step   30 : Displace = [0m1.030e-01[0m/[0m2.087e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.215e-03[0m/[0m2.454e-03[0m (rms/max) E (change) = -30.4888088098 ([0m-4.611e-04[0m) Quality = [0m1.515[0m
+Hessian Eigenvalues: 5.92066e-04 4.46360e-03 8.71215e-03 ... 5.67676e-01 5.74655e-01 5.83419e-01
+Step   31 : Displace = [0m1.604e-01[0m/[0m2.935e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m2.401e-03[0m/[0m5.415e-03[0m (rms/max) E (change) = -30.4890703672 ([0m-2.616e-04[0m) Quality = [0m0.634[0m
+Hessian Eigenvalues: 1.38409e-03 4.45238e-03 6.71297e-03 ... 5.67653e-01 5.76362e-01 5.82533e-01
+Step   32 : Displace = [0m6.624e-02[0m/[0m1.442e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.619e-03[0m/[0m3.761e-03[0m (rms/max) E (change) = -30.4894824241 ([0m-4.121e-04[0m) Quality = [0m1.085[0m
+Hessian Eigenvalues: 1.93146e-03 4.45526e-03 6.89100e-03 ... 5.67522e-01 5.78957e-01 5.81466e-01
+Step   33 : Displace = [0m2.462e-02[0m/[0m4.261e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m9.653e-04[0m/[0m2.366e-03[0m (rms/max) E (change) = -30.4898883461 ([0m-4.059e-04[0m) Quality = [0m1.608[0m
+Hessian Eigenvalues: 1.46143e-03 4.34095e-03 5.85662e-03 ... 5.67765e-01 5.80183e-01 5.92065e-01
+Step   34 : Displace = [0m1.124e-01[0m/[0m1.803e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.994e-03[0m/[0m3.338e-03[0m (rms/max) E (change) = -30.4903995594 ([0m-5.112e-04[0m) Quality = [0m0.819[0m
+Hessian Eigenvalues: 2.29292e-03 3.88845e-03 6.12620e-03 ... 5.67770e-01 5.79885e-01 5.96415e-01
+Step   35 : Displace = [0m4.842e-02[0m/[0m7.509e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.657e-03[0m/[0m3.309e-03[0m (rms/max) E (change) = -30.4907901039 ([0m-3.905e-04[0m) Quality = [0m1.298[0m
+Hessian Eigenvalues: 2.72132e-03 3.58389e-03 6.61626e-03 ... 5.67796e-01 5.76868e-01 5.80545e-01
+Step   36 : Displace = [0m4.353e-02[0m/[0m6.679e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m9.415e-04[0m/[0m1.820e-03[0m (rms/max) E (change) = -30.4912085037 ([0m-4.184e-04[0m) Quality = [0m1.480[0m
+Hessian Eigenvalues: 2.51180e-03 2.99518e-03 5.71718e-03 ... 5.67789e-01 5.80048e-01 5.90684e-01
+Step   37 : Displace = [0m6.203e-02[0m/[0m1.047e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m9.599e-04[0m/[0m1.560e-03[0m (rms/max) E (change) = -30.4915195180 ([0m-3.110e-04[0m) Quality = [0m1.238[0m
+Hessian Eigenvalues: 2.19098e-03 3.67760e-03 5.22312e-03 ... 5.67840e-01 5.79912e-01 5.97352e-01
+Step   38 : Displace = [0m3.667e-02[0m/[0m6.244e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.281e-03[0m/[0m2.215e-03[0m (rms/max) E (change) = -30.4917409763 ([0m-2.215e-04[0m) Quality = [0m1.600[0m
+Hessian Eigenvalues: 1.61701e-03 3.66779e-03 4.19806e-03 ... 5.68455e-01 5.78784e-01 5.84356e-01
+Step   39 : Displace = [0m9.289e-02[0m/[0m1.504e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.858e-03[0m/[0m3.588e-03[0m (rms/max) E (change) = -30.4920996963 ([0m-3.587e-04[0m) Quality = [0m1.037[0m
+Hessian Eigenvalues: 2.06206e-03 3.45311e-03 4.57345e-03 ... 5.69987e-01 5.74784e-01 5.80757e-01
+Step   40 : Displace = [0m4.027e-02[0m/[0m6.469e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.371e-03[0m/[0m2.618e-03[0m (rms/max) E (change) = -30.4923219378 ([0m-2.222e-04[0m) Quality = [0m1.216[0m
+Hessian Eigenvalues: 2.04706e-03 3.24377e-03 7.25757e-03 ... 5.67522e-01 5.77389e-01 5.81395e-01
+Step   41 : Displace = [0m3.420e-02[0m/[0m7.679e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m7.183e-04[0m/[0m1.364e-03[0m (rms/max) E (change) = -30.4925378693 ([0m-2.159e-04[0m) Quality = [0m1.169[0m
+Hessian Eigenvalues: 1.79636e-03 3.48019e-03 6.58023e-03 ... 5.67972e-01 5.77604e-01 5.84314e-01
+Step   42 : Displace = [0m4.279e-02[0m/[0m8.550e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m9.203e-04[0m/[0m1.806e-03[0m (rms/max) E (change) = -30.4927013905 ([0m-1.635e-04[0m) Quality = [0m1.455[0m
+Hessian Eigenvalues: 1.15144e-03 3.50745e-03 5.59454e-03 ... 5.69498e-01 5.76586e-01 5.82514e-01
+Step   43 : Displace = [0m8.327e-02[0m/[0m1.824e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.539e-03[0m/[0m3.449e-03[0m (rms/max) E (change) = -30.4929924635 ([0m-2.911e-04[0m) Quality = [0m1.400[0m
+Hessian Eigenvalues: 1.00557e-03 3.52004e-03 5.05469e-03 ... 5.69174e-01 5.80512e-01 5.95823e-01
+Step   44 : Displace = [0m7.084e-02[0m/[0m1.504e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.809e-03[0m/[0m4.176e-03[0m (rms/max) E (change) = -30.4932396473 ([0m-2.472e-04[0m) Quality = [0m1.230[0m
+Hessian Eigenvalues: 1.29080e-03 3.53183e-03 5.11554e-03 ... 5.69294e-01 5.79368e-01 5.90542e-01
+Step   45 : Displace = [0m2.920e-02[0m/[0m6.092e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.165e-03[0m/[0m2.303e-03[0m (rms/max) E (change) = -30.4935069426 ([0m-2.673e-04[0m) Quality = [0m1.448[0m
+Hessian Eigenvalues: 1.18296e-03 3.63339e-03 4.76010e-03 ... 5.69058e-01 5.80346e-01 5.83160e-01
+Step   46 : Displace = [0m5.785e-02[0m/[0m1.207e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.009e-03[0m/[0m2.082e-03[0m (rms/max) E (change) = -30.4936987541 ([0m-1.918e-04[0m) Quality = [0m0.874[0m
+Hessian Eigenvalues: 1.85604e-03 3.78391e-03 3.93227e-03 ... 5.68359e-01 5.79599e-01 5.85002e-01
+Step   47 : Displace = [0m5.412e-02[0m/[0m1.125e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.445e-03[0m/[0m3.820e-03[0m (rms/max) E (change) = -30.4938157494 ([0m-1.170e-04[0m) Quality = [0m0.608[0m
+Hessian Eigenvalues: 2.12023e-03 3.74490e-03 4.07629e-03 ... 5.68423e-01 5.80204e-01 5.88321e-01
+Step   48 : Displace = [0m1.587e-02[0m/[0m3.356e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m7.277e-04[0m/[0m1.717e-03[0m (rms/max) E (change) = -30.4939531606 ([0m-1.374e-04[0m) Quality = [0m1.531[0m
+Hessian Eigenvalues: 1.94229e-03 3.61685e-03 4.11768e-03 ... 5.68458e-01 5.76392e-01 5.84043e-01
+Step   49 : Displace = [0m3.368e-02[0m/[0m7.371e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m5.035e-04[0m/[0m8.603e-04[0m (rms/max) E (change) = -30.4940923133 ([0m-1.392e-04[0m) Quality = [0m1.198[0m
+Hessian Eigenvalues: 1.78849e-03 3.37361e-03 4.18351e-03 ... 5.68578e-01 5.77941e-01 5.90590e-01
+Step   50 : Displace = [0m2.869e-02[0m/[0m5.985e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m6.939e-04[0m/[0m1.351e-03[0m (rms/max) E (change) = -30.4941712638 ([0m-7.895e-05[0m) Quality = [0m1.513[0m
+Hessian Eigenvalues: 1.33027e-03 2.83423e-03 3.93106e-03 ... 5.68555e-01 5.78720e-01 5.86793e-01
+Step   51 : Displace = [0m5.615e-02[0m/[0m1.184e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m7.896e-04[0m/[0m1.488e-03[0m (rms/max) E (change) = -30.4942968992 ([0m-1.256e-04[0m) Quality = [0m1.330[0m
+Hessian Eigenvalues: 1.02532e-03 2.88492e-03 3.87489e-03 ... 5.69043e-01 5.80370e-01 5.81860e-01
+Step   52 : Displace = [0m4.234e-02[0m/[0m1.036e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m5.177e-04[0m/[0m8.563e-04[0m (rms/max) E (change) = -30.4943826239 ([0m-8.572e-05[0m) Quality = [0m1.404[0m
+Hessian Eigenvalues: 9.61421e-04 2.85284e-03 3.72621e-03 ... 5.67985e-01 5.75708e-01 5.82456e-01
+Step   53 : Displace = [0m2.860e-02[0m/[0m6.813e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m3.088e-04[0m/[0m6.129e-04[0m (rms/max) E (change) = -30.4944418731 ([0m-5.925e-05[0m) Quality = [0m1.285[0m
+Hessian Eigenvalues: 9.02328e-04 2.92120e-03 3.59550e-03 ... 5.71999e-01 5.76849e-01 5.83538e-01
+Step   54 : Displace = [0m1.531e-02[0m/[0m3.884e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m2.825e-04[0m/[0m5.038e-04[0m (rms/max) E (change) = -30.4944729904 ([0m-3.112e-05[0m) Quality = [0m1.437[0m
+Hessian Eigenvalues: 1.05140e-03 2.74535e-03 3.13208e-03 ... 5.69988e-01 5.77659e-01 5.82455e-01
+Step   55 : Displace = [0m1.349e-02[0m/[0m3.156e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m3.041e-04[0m/[0m6.861e-04[0m (rms/max) E (change) = -30.4944998099 ([0m-2.682e-05[0m) Quality = [0m1.249[0m
+Hessian Eigenvalues: 1.05639e-03 2.97129e-03 3.59541e-03 ... 5.68192e-01 5.78028e-01 5.82949e-01
+Step   56 : Displace = [0m6.846e-03[0m/[0m1.290e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m1.887e-04[0m/[92m3.599e-04[0m (rms/max) E (change) = -30.4945112506 ([0m-1.144e-05[0m) Quality = [0m1.153[0m
+Hessian Eigenvalues: 1.05382e-03 2.76170e-03 3.57044e-03 ... 5.72621e-01 5.75823e-01 5.82864e-01
+Step   57 : Displace = [0m7.737e-03[0m/[0m1.600e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m1.121e-04[0m/[92m1.833e-04[0m (rms/max) E (change) = -30.4945174778 ([0m-6.227e-06[0m) Quality = [0m1.282[0m
+Hessian Eigenvalues: 1.12532e-03 2.45796e-03 3.94108e-03 ... 5.71059e-01 5.77203e-01 5.82416e-01
+Step   58 : Displace = [0m5.245e-03[0m/[0m1.175e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m1.288e-04[0m/[92m2.224e-04[0m (rms/max) E (change) = -30.4945228216 ([0m-5.344e-06[0m) Quality = [0m1.522[0m
+Hessian Eigenvalues: 1.12878e-03 1.93448e-03 3.87907e-03 ... 5.69969e-01 5.77516e-01 5.85431e-01
+Step   59 : Displace = [0m9.960e-03[0m/[0m1.703e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m1.928e-04[0m/[92m4.093e-04[0m (rms/max) E (change) = -30.4945298377 ([0m-7.016e-06[0m) Quality = [0m1.427[0m
+Hessian Eigenvalues: 9.88264e-04 2.03639e-03 3.84128e-03 ... 5.73066e-01 5.78122e-01 5.90757e-01
+Step   60 : Displace = [0m1.180e-02[0m/[0m2.594e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m2.059e-04[0m/[92m4.363e-04[0m (rms/max) E (change) = -30.4945368538 ([0m-7.016e-06[0m) Quality = [0m1.524[0m
+Hessian Eigenvalues: 7.81112e-04 1.96465e-03 3.09467e-03 ... 5.74043e-01 5.75863e-01 5.84902e-01
+Step   61 : Displace = [0m1.899e-02[0m/[0m4.827e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m1.726e-04[0m/[92m2.781e-04[0m (rms/max) E (change) = -30.4945472541 ([0m-1.040e-05[0m) Quality = [0m1.515[0m
+Hessian Eigenvalues: 5.40751e-04 1.76740e-03 2.69281e-03 ... 5.71568e-01 5.75876e-01 5.83124e-01
+Step   62 : Displace = [0m2.769e-02[0m/[0m7.358e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m1.642e-04[0m/[92m3.356e-04[0m (rms/max) E (change) = -30.4945594392 ([0m-1.219e-05[0m) Quality = [0m1.377[0m
+Hessian Eigenvalues: 4.96218e-04 1.57795e-03 2.51909e-03 ... 5.70167e-01 5.75975e-01 5.84367e-01
+Step   63 : Displace = [0m1.929e-02[0m/[0m5.020e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m1.764e-04[0m/[92m3.125e-04[0m (rms/max) E (change) = -30.4945688158 ([0m-9.377e-06[0m) Quality = [0m1.415[0m
+Hessian Eigenvalues: 5.56210e-04 1.47825e-03 2.27652e-03 ... 5.70973e-01 5.76455e-01 5.85197e-01
+Step   64 : Displace = [0m1.238e-02[0m/[0m2.443e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m1.494e-04[0m/[92m2.997e-04[0m (rms/max) E (change) = -30.4945765259 ([0m-7.710e-06[0m) Quality = [0m1.321[0m
+Hessian Eigenvalues: 5.66412e-04 1.55298e-03 2.24088e-03 ... 5.71072e-01 5.76328e-01 5.83757e-01
+Step   65 : Displace = [0m5.110e-03[0m/[0m8.648e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m9.643e-05[0m/[92m1.851e-04[0m (rms/max) E (change) = -30.4945801568 ([0m-3.631e-06[0m) Quality = [0m1.427[0m
+Hessian Eigenvalues: 5.52697e-04 1.61377e-03 2.42182e-03 ... 5.70268e-01 5.74988e-01 5.82042e-01
+Step   66 : Displace = [0m4.899e-03[0m/[0m9.299e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m6.786e-05[0m/[92m1.150e-04[0m (rms/max) E (change) = -30.4945829912 ([0m-2.834e-06[0m) Quality = [0m1.425[0m
+Hessian Eigenvalues: 5.58848e-04 1.60797e-03 2.42019e-03 ... 5.73563e-01 5.74723e-01 5.82135e-01
+Step   67 : Displace = [0m3.833e-03[0m/[0m6.332e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m8.045e-05[0m/[92m1.351e-04[0m (rms/max) E (change) = -30.4945851200 ([0m-2.129e-06[0m) Quality = [0m1.433[0m
+Hessian Eigenvalues: 5.49681e-04 1.59750e-03 2.18275e-03 ... 5.72624e-01 5.78365e-01 5.87505e-01
+Step   68 : Displace = [0m3.918e-03[0m/[0m6.883e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m6.986e-05[0m/[92m1.280e-04[0m (rms/max) E (change) = -30.4945867337 ([0m-1.614e-06[0m) Quality = [0m1.399[0m
+Hessian Eigenvalues: 5.78003e-04 1.62944e-03 2.01848e-03 ... 5.70915e-01 5.76838e-01 5.83949e-01
+Step   69 : Displace = [0m3.038e-03[0m/[0m6.059e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m4.730e-05[0m/[92m7.901e-05[0m (rms/max) E (change) = -30.4945877418 ([0m-1.008e-06[0m) Quality = [0m1.333[0m
+Hessian Eigenvalues: 5.97680e-04 1.58931e-03 2.10363e-03 ... 5.68847e-01 5.75200e-01 5.81813e-01
+Step   70 : Displace = [0m2.265e-03[0m/[0m5.846e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m3.030e-05[0m/[92m4.874e-05[0m (rms/max) E (change) = -30.4945882472 ([92m-5.054e-07[0m) Quality = [0m1.275[0m
+Hessian Eigenvalues: 6.68727e-04 1.52450e-03 2.20518e-03 ... 5.73005e-01 5.77147e-01 5.81888e-01
+Step   71 : Displace = [0m1.922e-03[0m/[0m4.187e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m2.952e-05[0m/[92m5.222e-05[0m (rms/max) E (change) = -30.4945885192 ([92m-2.720e-07[0m) Quality = [0m1.311[0m
+Hessian Eigenvalues: 7.59457e-04 1.52862e-03 2.18516e-03 ... 5.71295e-01 5.76693e-01 5.82182e-01
+Step   72 : Displace = [92m1.105e-03[0m/[0m2.066e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m2.419e-05[0m/[92m4.267e-05[0m (rms/max) E (change) = -30.4945887112 ([92m-1.919e-07[0m) Quality = [0m1.429[0m
+Hessian Eigenvalues: 7.81225e-04 1.59202e-03 2.19635e-03 ... 5.69463e-01 5.75873e-01 5.83906e-01
+Step   73 : Displace = [92m9.617e-04[0m/[92m1.478e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m1.704e-05[0m/[92m2.901e-05[0m (rms/max) E (change) = -30.4945888570 ([92m-1.459e-07[0m) Quality = [0m1.356[0m
+Hessian Eigenvalues: 7.81225e-04 1.59202e-03 2.19635e-03 ... 5.69463e-01 5.75873e-01 5.83906e-01
+Converged! =D
+Calculating Cartesian Hessian using finite difference on Cartesian gradients
+
+== Summary of harmonic free energy analysis ==
+Note: Rotational symmetry is set to 1 regardless of true symmetry
+Note: Free energy does not include contribution from 1 imaginary mode(s)
+
+Gibbs free energy contributions calculated at @ 300.00 K:
+Zero-point vibrational energy:                                   88.2074 kcal/mol 
+H   (Trans + Rot + Vib = Tot):   1.4904 +   0.8942 +   7.1094 =   9.4940 kcal/mol 
+S   (Trans + Rot + Vib = Tot):  40.0068 +  28.9224 +  45.5972 = 114.5265 cal/mol/K
+TS  (Trans + Rot + Vib = Tot):  12.0021 +   8.6767 +  13.6792 =  34.3579 kcal/mol 
+
+Ground State Electronic Energy    : E0                        =   -30.49458886 au (    -19135.6434 kcal/mol)
+Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V       =     0.10094430 au (        63.3435 kcal/mol)
+Gibbs Free Energy (Harmonic)      : E0 + ZPVE + [H-TS]_T,R,V  =   -30.39364456 au (    -19072.2999 kcal/mol)
+
+Vibrational analysis written to water6.vdata_last
+
+    #==========================================================================#
+    #| If this code has benefited your research, please support us by citing: |#
+    #|                                                                        |#
+    #| Wang, L.-P.; Song, C.C. (2016) "Geometry optimization made simple with |#
+    #| translation and rotation coordinates", J. Chem, Phys. 144, 214108.     |#
+    #| http://dx.doi.org/10.1063/1.4952956                                    |#
+    #==========================================================================#
+    Time elapsed since start of run_optimizer: 12.179 seconds
diff --git a/examples/water6_ASE-XTB/output.2021_05_16/water6.vdata_first b/examples/water6_ASE-XTB/output.2021_05_16/water6.vdata_first
new file mode 100644
index 00000000..7380ffdc
--- /dev/null
+++ b/examples/water6_ASE-XTB/output.2021_05_16/water6.vdata_first
@@ -0,0 +1,1028 @@
+    #==========================================#
+    #|   File containing vibrational modes    |#
+    #|      generated by geomeTRIC and        |#
+    #|       readable by ForceBalance         |# 
+    #|                                        |#
+    #| Octothorpes are comments               |#
+    #| This file should be formatted like so: |#
+    #| (Full XYZ file for the molecule)       |#
+    #| Number of atoms                        |#
+    #| Comment line                           |#
+    #| a1 x1 y1 z1 (xyz for atom 1)           |#
+    #| a2 x2 y2 z2 (xyz for atom 2)           |#
+    #|                                        |#
+    #| These coords will be actually used     |#
+    #|                                        |#
+    #| (Followed by vibrational modes)        |#
+    #| Do not use mass-weighted coordinates   |#
+    #| ...                                    |#
+    #| v (Eigenvalue in wavenumbers)          |#
+    #| dx1 dy1 dz1 (Eigenvector for atom 1)   |#
+    #| dx2 dy2 dz2 (Eigenvector for atom 2)   |#
+    #| ...                                    |#
+    #| (Empty line is optional)               |#
+    #| v (Eigenvalue)                         |#
+    #| dx1 dy1 dz1 (Eigenvector for atom 1)   |#
+    #| dx2 dy2 dz2 (Eigenvector for atom 2)   |#
+    #| ...                                    |#
+    #| and so on                              |#
+    #|                                        |#
+    #| Please list freqs in increasing order  |#
+    #==========================================#
+    
+# 
+# == Summary of harmonic free energy analysis ==
+# Note: Rotational symmetry is set to 1 regardless of true symmetry
+# Note: Free energy does not include contribution from 15 imaginary mode(s)
+# 
+# Gibbs free energy contributions calculated at @ 300.00 K:
+# Zero-point vibrational energy:                                   81.9672 kcal/mol 
+# H   (Trans + Rot + Vib = Tot):   1.4904 +   0.8942 +   4.6719 =   7.0566 kcal/mol 
+# S   (Trans + Rot + Vib = Tot):  40.0068 +  29.6318 +  29.4238 =  99.0624 cal/mol/K
+# TS  (Trans + Rot + Vib = Tot):  12.0021 +   8.8895 +   8.8271 =  29.7187 kcal/mol 
+# 
+# Ground State Electronic Energy    : E0                        =   -30.43748291 au (    -19099.8089 kcal/mol)
+# Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V       =     0.09450856 au (        59.3050 kcal/mol)
+# Gibbs Free Energy (Harmonic)      : E0 + ZPVE + [H-TS]_T,R,V  =   -30.34297435 au (    -19040.5039 kcal/mol)
+# 
+
+18
+Iteration 0 Energy -30.43748291
+ O    0.8559100000   -1.3823600000    0.3174600000
+ H    1.6752400000   -1.8477400000    0.4858000000
+ H    1.1176100000   -0.4684300000    0.2057500000
+ O   -1.0986300000   -0.8583700000    2.1731900000
+ H   -0.4031000000   -1.1460800000    1.5818400000
+ H   -1.0851100000    0.0968300000    2.1128200000
+ O    1.8644800000    1.2201800000    1.3331100000
+ H    2.0104700000    1.8829200000    0.6580600000
+ H    2.6420500000    0.6632600000    1.2947900000
+ O    0.4360100000    0.8591100000   -1.7990100000
+ H    1.2952700000    0.5943600000   -1.4706600000
+ H    0.1355600000    0.1112200000   -2.3153700000
+ O   -0.8009300000   -2.0911300000   -1.5730000000
+ H   -0.2203200000   -1.8297700000   -0.8582800000
+ H   -0.3280600000   -1.8458100000   -2.3682600000
+ O   -1.4967600000    2.2679100000   -0.3295400000
+ H   -0.8467900000    1.6940800000   -0.7351300000
+ H   -2.3252600000    1.7984600000   -0.4267000000
+
+ -450.482552
+-0.006411 -0.024108  0.006850
+ 0.060252  0.194999  0.289766
+-0.140439 -0.074286 -0.673637
+ 0.001140 -0.001845 -0.003808
+ 0.060922  0.055556  0.036708
+-0.022092  0.001296  0.034954
+ 0.004457  0.021497  0.020047
+ 0.091446  0.026234  0.045293
+-0.130303 -0.158556 -0.093857
+-0.000895 -0.007785  0.012284
+ 0.213302  0.205482 -0.380336
+-0.096152 -0.095649  0.191126
+-0.004319  0.010237 -0.008674
+ 0.016246 -0.152178  0.034024
+ 0.067996 -0.041494  0.018291
+-0.002642  0.005183  0.001385
+ 0.013245 -0.007133  0.051272
+ 0.003170 -0.004748  0.000631
+
+ -386.318556
+ 0.000257 -0.013452  0.010139
+ 0.039274  0.077867  0.072718
+-0.079407 -0.021941 -0.207426
+ 0.001930 -0.001187  0.004488
+ 0.000717 -0.003901  0.003587
+-0.011955 -0.002637 -0.020448
+ 0.007244  0.013841 -0.000039
+ 0.188216  0.057987  0.084599
+-0.105485 -0.142815 -0.009468
+-0.002028  0.001936  0.002126
+-0.036777  0.126702  0.191560
+ 0.483517  0.207844 -0.569453
+-0.010811 -0.036011  0.014296
+ 0.045197 -0.038837 -0.033180
+-0.255417  0.346484 -0.011214
+-0.008429 -0.001028 -0.004027
+-0.047529 -0.068160  0.032149
+-0.032468  0.031272  0.038282
+
+ -312.048355
+ 0.002403 -0.015721  0.005079
+-0.020049  0.028556  0.234883
+ 0.012420 -0.032861 -0.103993
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diff --git a/examples/water6_ASE-XTB/output.2021_05_16/water6.vdata_last b/examples/water6_ASE-XTB/output.2021_05_16/water6.vdata_last
new file mode 100644
index 00000000..d31c5704
--- /dev/null
+++ b/examples/water6_ASE-XTB/output.2021_05_16/water6.vdata_last
@@ -0,0 +1,1028 @@
+    #==========================================#
+    #|   File containing vibrational modes    |#
+    #|      generated by geomeTRIC and        |#
+    #|       readable by ForceBalance         |# 
+    #|                                        |#
+    #| Octothorpes are comments               |#
+    #| This file should be formatted like so: |#
+    #| (Full XYZ file for the molecule)       |#
+    #| Number of atoms                        |#
+    #| Comment line                           |#
+    #| a1 x1 y1 z1 (xyz for atom 1)           |#
+    #| a2 x2 y2 z2 (xyz for atom 2)           |#
+    #|                                        |#
+    #| These coords will be actually used     |#
+    #|                                        |#
+    #| (Followed by vibrational modes)        |#
+    #| Do not use mass-weighted coordinates   |#
+    #| ...                                    |#
+    #| v (Eigenvalue in wavenumbers)          |#
+    #| dx1 dy1 dz1 (Eigenvector for atom 1)   |#
+    #| dx2 dy2 dz2 (Eigenvector for atom 2)   |#
+    #| ...                                    |#
+    #| (Empty line is optional)               |#
+    #| v (Eigenvalue)                         |#
+    #| dx1 dy1 dz1 (Eigenvector for atom 1)   |#
+    #| dx2 dy2 dz2 (Eigenvector for atom 2)   |#
+    #| ...                                    |#
+    #| and so on                              |#
+    #|                                        |#
+    #| Please list freqs in increasing order  |#
+    #==========================================#
+    
+# 
+# == Summary of harmonic free energy analysis ==
+# Note: Rotational symmetry is set to 1 regardless of true symmetry
+# Note: Free energy does not include contribution from 1 imaginary mode(s)
+# 
+# Gibbs free energy contributions calculated at @ 300.00 K:
+# Zero-point vibrational energy:                                   88.2074 kcal/mol 
+# H   (Trans + Rot + Vib = Tot):   1.4904 +   0.8942 +   7.1094 =   9.4940 kcal/mol 
+# S   (Trans + Rot + Vib = Tot):  40.0068 +  28.9224 +  45.5972 = 114.5265 cal/mol/K
+# TS  (Trans + Rot + Vib = Tot):  12.0021 +   8.6767 +  13.6792 =  34.3579 kcal/mol 
+# 
+# Ground State Electronic Energy    : E0                        =   -30.49458886 au (    -19135.6434 kcal/mol)
+# Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V       =     0.10094430 au (        63.3435 kcal/mol)
+# Gibbs Free Energy (Harmonic)      : E0 + ZPVE + [H-TS]_T,R,V  =   -30.39364456 au (    -19072.2999 kcal/mol)
+# 
+
+18
+Iteration 73 Energy -30.49458886 (Optimized Structure)
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+ H    1.7655733907   -0.6748975567    0.4597293905
+ O   -1.0929249258   -0.8479982138    1.4550383987
+ H   -1.4795626997   -1.2653269850    0.6797109383
+ H   -1.0469141121    0.0996220141    1.2488237397
+ O    1.9685715842    1.1482113549    0.4299500126
+ H    1.0545392819    1.4447299107    0.5877328813
+ H    2.4958887255    1.4788200070    1.1580274776
+ O   -0.1000755290    0.8538962725   -1.9315219532
+ H    0.8528929033    0.9472498935   -1.8420204459
+ H   -0.2795305221   -0.1093356567   -1.8601717858
+ O   -0.3244147588   -1.7811956354   -1.4472073178
+ H    0.3657269963   -1.8004049775   -0.7331755979
+ H   -0.0852428940   -2.4643292973   -2.0734934245
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+ H   -0.6381624979    1.4550912718   -0.4865033714
+ H   -1.2970536975    2.5195913230    0.4549902741
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+ 3688.003702
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+-0.014206  0.043324  0.040537
+-0.002836  0.016903  0.018973
+ 0.230293 -0.707042 -0.663375
+-0.001606  0.002177  0.000040
+-0.000559  0.000558  0.000489
+ 0.025371 -0.035454 -0.000237
diff --git a/examples/water6_ASE-XTB/output.2021_05_16/water6_optim.xyz b/examples/water6_ASE-XTB/output.2021_05_16/water6_optim.xyz
new file mode 100644
index 00000000..b40d2980
--- /dev/null
+++ b/examples/water6_ASE-XTB/output.2021_05_16/water6_optim.xyz
@@ -0,0 +1,1480 @@
+18   
+Iteration 0 Energy -30.43748291
+O        0.8559100000   -1.3823600000    0.3174600000
+H        1.6752400000   -1.8477400000    0.4858000000
+H        1.1176100000   -0.4684300000    0.2057500000
+O       -1.0986300000   -0.8583700000    2.1731900000
+H       -0.4031000000   -1.1460800000    1.5818400000
+H       -1.0851100000    0.0968300000    2.1128200000
+O        1.8644800000    1.2201800000    1.3331100000
+H        2.0104700000    1.8829200000    0.6580600000
+H        2.6420500000    0.6632600000    1.2947900000
+O        0.4360100000    0.8591100000   -1.7990100000
+H        1.2952700000    0.5943600000   -1.4706600000
+H        0.1355600000    0.1112200000   -2.3153700000
+O       -0.8009300000   -2.0911300000   -1.5730000000
+H       -0.2203200000   -1.8297700000   -0.8582800000
+H       -0.3280600000   -1.8458100000   -2.3682600000
+O       -1.4967600000    2.2679100000   -0.3295400000
+H       -0.8467900000    1.6940800000   -0.7351300000
+H       -2.3252600000    1.7984600000   -0.4267000000
+18   
+Iteration 1 Energy -30.45241270
+O        0.9124854994   -1.3294137146    0.3188868150
+H        1.7141168079   -1.8292812481    0.4781828432
+H        1.1042616918   -0.3848343953    0.4369328965
+O       -1.1312271049   -0.8342677254    2.2029085158
+H       -0.4666004747   -1.1796956281    1.5958882836
+H       -1.0874140683    0.1210247930    2.1244102258
+O        1.8918493593    1.1133219335    1.2286896231
+H        1.9085046390    1.8642054153    0.6290525354
+H        2.7723919166    0.7335757788    1.2497704701
+O        0.4869677226    0.8474166280   -1.7779823275
+H        1.3485193426    0.4938397738   -1.5547103793
+H        0.0136556379    0.1600385074   -2.2565769817
+O       -0.8164749761   -2.0791301932   -1.6472321230
+H       -0.2945991907   -1.8337749079   -0.8680919510
+H       -0.2707098338   -1.9185962471   -2.4175528222
+O       -1.5040925894    2.2653581836   -0.3004591470
+H       -0.8258066435    1.7507280448   -0.7546937289
+H       -2.3199299750    1.7698233929   -0.3909733621
+18   
+Iteration 2 Energy -30.45670139
+O        0.9615919667   -1.2968986859    0.3296548307
+H        1.7494677659   -1.8200794039    0.4796881793
+H        1.1439815359   -0.3667811689    0.5510685608
+O       -1.1573538104   -0.8163483363    2.2284405610
+H       -0.5159153580   -1.1956932452    1.6162626748
+H       -1.0896748332    0.1357739201    2.1300144925
+O        1.9107994620    1.0724446020    1.1840967574
+H        1.8507903171    1.8456668473    0.6161818700
+H        2.8290588359    0.7981278466    1.2331244426
+O        0.5093763777    0.8397663426   -1.7742206511
+H        1.3648658975    0.4428296829   -1.6053294168
+H       -0.0359777586    0.1825198477   -2.2172417181
+O       -0.8417934641   -2.0804209863   -1.7132196197
+H       -0.3653545467   -1.8521162528   -0.8999389502
+H       -0.2394607099   -1.9598601322   -2.4476187319
+O       -1.5067678459    2.2644707828   -0.2803136419
+H       -0.8202740557    1.7859275956   -0.7617698244
+H       -2.3114620155    1.7510091356   -0.3724304295
+18   
+Iteration 3 Energy -30.46124762
+O        0.9924056974   -1.2949545177    0.2944914981
+H        1.7551578953   -1.8438802011    0.4729082801
+H        1.1621119358   -0.4287484730    0.7215859553
+O       -1.1920192651   -0.7864201439    2.2598757614
+H       -0.5880236927   -1.2057985254    1.6357447697
+H       -1.1002362876    0.1606724559    2.1335607099
+O        1.9893384732    1.0480611071    1.1165152547
+H        1.7280856961    1.8081846914    0.5903484742
+H        2.9438244138    1.0345976546    1.2151504394
+O        0.5364427949    0.8212640304   -1.7667502076
+H        1.3486391199    0.3161529310   -1.6964047920
+H       -0.1417434524    0.2321315430   -2.1105642604
+O       -0.8481913469   -2.0418750560   -1.8038164164
+H       -0.4260446438   -1.8333579362   -0.9584127225
+H       -0.1662505141   -2.0655501047   -2.4761705674
+O       -1.4910842438    2.2523741609   -0.2309250525
+H       -0.7945482915    1.8529695161   -0.7677694553
+H       -2.2719665277    1.7045152591   -0.3329182832
+18   
+Iteration 4 Energy -30.46391000
+O        1.0089025242   -1.3133552344    0.2738226451
+H        1.7298588383   -1.8984446532    0.5070733555
+H        1.2022786418   -0.4685366207    0.7311036544
+O       -1.2083827948   -0.7665569692    2.2697700474
+H       -0.6341118779   -1.2046897591    1.6321744006
+H       -1.1096225436    0.1776820749    2.1275280473
+O        2.0457909899    1.0556018417    1.1000094303
+H        1.6457129543    1.7597321511    0.5834615841
+H        2.9804085201    1.2363848351    1.2094989683
+O        0.5177177178    0.8032613558   -1.7680352230
+H        1.3033012184    0.2541035237   -1.7157576513
+H       -0.2017117540    0.2268417493   -2.0451185957
+O       -0.8369715679   -1.9827336807   -1.8626107781
+H       -0.4283717926   -1.8017386050   -1.0061286497
+H       -0.1281974105   -2.1398389126   -2.4879171354
+O       -1.4598652455    2.2350573614   -0.1879207596
+H       -0.7633298229    1.8855498300   -0.7577779758
+H       -2.2275088343    1.6720181034   -0.3067259789
+18   
+Iteration 5 Energy -30.46754394
+O        1.0599988250   -1.3697450068    0.2377783079
+H        1.6097284996   -2.0594284426    0.6180460075
+H        1.3473452164   -0.5643897318    0.7008378139
+O       -1.2342922935   -0.7130143248    2.2699012617
+H       -0.7322840291   -1.1735524817    1.5926984961
+H       -1.1442957368    0.2269229661    2.0959887090
+O        2.1940152882    1.1233417303    1.0430458948
+H        1.5083884367    1.5749196547    0.5414031731
+H        2.8847350138    1.7649760221    1.2047400484
+O        0.4022121163    0.7307165077   -1.7791402887
+H        1.1559725217    0.1389671694   -1.6914846366
+H       -0.3509940358    0.1355626466   -1.8961499992
+O       -0.7190017399   -1.7615979475   -2.0115414186
+H       -0.3469123676   -1.6985727049   -1.1245094641
+H       -0.1164998004   -2.3224198917   -2.5051844386
+O       -1.3307148836    2.1641165558   -0.0564053547
+H       -0.6670558982    1.9390054085   -0.7196788208
+H       -2.0844473721    1.5945302620   -0.2238959056
+18   
+Iteration 6 Energy -30.47010442
+O        1.0314415157   -1.3754231104    0.2556808849
+H        1.6037702795   -2.0496897394    0.6286762647
+H        1.3413608406   -0.5386486314    0.6388232828
+O       -1.2152320186   -0.7239822328    2.2493708802
+H       -0.6880448665   -1.1591164181    1.5734874692
+H       -1.1439242001    0.2204640208    2.0914617351
+O        2.1197120545    1.1020752418    1.0529767077
+H        1.5024173757    1.6437115732    0.5516310403
+H        2.8994328920    1.6388460122    1.2004634570
+O        0.4062171467    0.7744565102   -1.7761113349
+H        1.1894585563    0.2325935756   -1.6452188359
+H       -0.2923041857    0.1362795270   -1.9791751372
+O       -0.7484914919   -1.8013821434   -1.9393582185
+H       -0.3217748395   -1.7594095081   -1.0739793202
+H       -0.1428506237   -2.2813867827   -2.5077060709
+O       -1.3253328619    2.1625264929   -0.0710989787
+H       -0.6760239222    1.8854591894   -0.7303400416
+H       -2.1039338904    1.6229648149   -0.2231343985
+18   
+Iteration 7 Energy -30.47307587
+O        1.0168230144   -1.4083066601    0.2822115175
+H        1.5294674135   -2.0927081391    0.7165624958
+H        1.4010576700   -0.5592219172    0.5451624265
+O       -1.1840192026   -0.7124679520    2.1975736298
+H       -0.6404280079   -1.0984783290    1.5038801050
+H       -1.1661554139    0.2375199955    2.0572126606
+O        2.0422677590    1.1080556263    1.0087361350
+H        1.4242729826    1.6779218049    0.5378484281
+H        2.8211703097    1.6429417065    1.1816660713
+O        0.3552811407    0.7924195996   -1.7977416110
+H        1.1735726542    0.3535293203   -1.5518111069
+H       -0.2393460234    0.0648463056   -2.0489333458
+O       -0.7076837643   -1.7429029465   -1.8874243724
+H       -0.2289013648   -1.8052856171   -1.0470692029
+H       -0.2167715623   -2.2792940576   -2.5133021613
+O       -1.2339728004    2.1094344338   -0.0139638049
+H       -0.6482072795    1.7957751350   -0.7198605788
+H       -2.0625297643    1.6465600825   -0.1542979001
+18   
+Iteration 8 Energy -30.47664108
+O        1.0198448248   -1.4694933961    0.3326792616
+H        1.4379381241   -2.1433983193    0.8688925136
+H        1.4719610466   -0.6285228865    0.4928351192
+O       -1.1350463671   -0.6758950913    2.1099484316
+H       -0.5741731881   -0.9891767128    1.3910926001
+H       -1.2024758888    0.2748619483    1.9884334563
+O        1.9480005015    1.1241010125    0.8952858559
+H        1.2601217364    1.6838482186    0.5133796416
+H        2.6735920590    1.7097927384    1.1334229321
+O        0.3211055204    0.8124206864   -1.8716042950
+H        1.1448239757    0.5218817388   -1.4752080952
+H       -0.1595982199   -0.0165347537   -2.0778018145
+O       -0.6278340513   -1.6697803150   -1.8745672153
+H       -0.1435653535   -1.8447737697   -1.0479496988
+H       -0.3283771357   -2.3157548760   -2.5165580388
+O       -1.0810678584    2.0055342493    0.1115188861
+H       -0.6129260254    1.6716588279   -0.6776341802
+H       -1.9764259393    1.6795690916    0.0002840254
+18   
+Iteration 9 Energy -30.47780682
+O        1.0387931787   -1.5809528536    0.4136388699
+H        1.3150234753   -2.1802136551    1.1044440305
+H        1.5567884195   -0.7641594930    0.4761162525
+O       -1.0609025621   -0.5833378844    1.9624498253
+H       -0.4735014688   -0.8155803994    1.2286297215
+H       -1.2408947096    0.3533857801    1.8424404714
+O        1.7909363590    1.1651855510    0.6756883495
+H        0.9565280324    1.6220436579    0.4930146097
+H        2.3957318808    1.8192514506    1.0392302672
+O        0.3240214631    0.8759433486   -1.9959675291
+H        1.0962389058    0.8274652145   -1.4303185477
+H       -0.0218686609   -0.0499652083   -2.0410018509
+O       -0.5027971668   -1.6494823306   -1.8944465346
+H       -0.0587953899   -1.9148794802   -1.0648792248
+H       -0.5145306982   -2.3916726761   -2.4976137884
+O       -0.8147399223    1.7823340032    0.2976995402
+H       -0.5782061320    1.5004873808   -0.6198399341
+H       -1.7719272434    1.7144859852    0.3071648573
+18   
+Iteration 10 Energy -30.48114047
+O        1.0447843323   -1.5260736217    0.3716271741
+H        1.4152143655   -2.1546430163    0.9906213996
+H        1.4775519152   -0.6703746381    0.5250764627
+O       -1.1054358357   -0.6187506817    2.0407042239
+H       -0.5207062959   -0.9210444995    1.3325583843
+H       -1.2010974010    0.3267802825    1.9003393502
+O        1.8808348548    1.1091952543    0.7645504319
+H        1.0834585039    1.6177256003    0.5600886654
+H        2.5461887666    1.7379460000    1.0522777217
+O        0.3492094176    0.8720305915   -1.9349113152
+H        1.1682463701    0.6768773116   -1.4736290841
+H       -0.0969492815    0.0069053625   -2.0575493730
+O       -0.5893549222   -1.6795408323   -1.8906713960
+H       -0.1154200142   -1.8515353459   -1.0587271892
+H       -0.4178654808   -2.4017621754   -2.4949283685
+O       -0.9610835276    1.9022101592    0.1864160649
+H       -0.6179571336    1.5761959650   -0.6749773204
+H       -1.9037208727    1.7281966756    0.1575835531
+18   
+Iteration 11 Energy -30.48289194
+O        1.0613290136   -1.5449953891    0.3747927067
+H        1.4184642919   -2.1461841601    1.0294272483
+H        1.4673170473   -0.6762386131    0.5339329170
+O       -1.1065747574   -0.5821037308    2.0242556386
+H       -0.5192754920   -0.9298148930    1.3389790825
+H       -1.1729726670    0.3600480360    1.8479544140
+O        1.8574639283    1.0971328613    0.7145281281
+H        1.0081962553    1.5510924545    0.6095052302
+H        2.4878538899    1.7528458583    1.0153562342
+O        0.3514255101    0.8815673859   -1.9542769439
+H        1.1759726835    0.7189494765   -1.4870008493
+H       -0.0726488286    0.0082425374   -2.0630866171
+O       -0.5765878652   -1.6758191200   -1.8887267478
+H       -0.1003730538   -1.8452685439   -1.0612038592
+H       -0.4422326359   -2.4253913773   -2.4684573342
+O       -0.9224279013    1.8691480969    0.2070406553
+H       -0.6065387429    1.5748988573   -0.6770023047
+H       -1.8724929152    1.7422286549    0.2004317868
+18   
+Iteration 12 Energy -30.48331427
+O        1.0953555357   -1.6126074750    0.4146458868
+H        1.4257576254   -2.0968958099    1.1740222535
+H        1.4332008168   -0.7016945795    0.5024214105
+O       -1.0872242525   -0.4721359333    1.9549249825
+H       -0.5134599675   -0.9601925116    1.3492008032
+H       -1.0499797914    0.4433604241    1.6608631531
+O        1.7154021245    1.0666664570    0.5774307612
+H        0.7969305783    1.3369282675    0.7518908477
+H        2.2798218207    1.7572343653    0.9221504429
+O        0.3554049304    0.9331039762   -2.0095901424
+H        1.1863186588    0.8733303807   -1.5242345099
+H        0.0170660982    0.0296081276   -2.0980045382
+O       -0.5476438069   -1.6756530510   -1.8574423659
+H       -0.0408734334   -1.8274401567   -1.0492802356
+H       -0.5101578989   -2.4809824452   -2.3738855574
+O       -0.8018203238    1.7680950828    0.2640472426
+H       -0.5601794244    1.5547296708   -0.6689441507
+H       -1.7580215293    1.7948836018    0.3062331015
+18   
+Iteration 13 Energy -30.48470177
+O        1.0824314445   -1.5794679583    0.3925414024
+H        1.4492047478   -2.1056862806    1.1053525858
+H        1.4283671294   -0.6760829307    0.5078309922
+O       -1.1019527754   -0.5208506437    2.0001614665
+H       -0.5390160320   -0.9937303593    1.3742205872
+H       -1.0746781457    0.4012289558    1.7251188166
+O        1.7992862051    1.0534346644    0.6516007072
+H        0.9022644445    1.4228422870    0.7017282592
+H        2.3948290496    1.7352942610    0.9624486116
+O        0.3418840440    0.9094314951   -1.9787381008
+H        1.1802328893    0.7796661983   -1.5224764245
+H       -0.0440731271    0.0249822497   -2.0894374956
+O       -0.5711162082   -1.6730083388   -1.8659263553
+H       -0.0701033117   -1.8099419928   -1.0493464954
+H       -0.4525159788   -2.4572911350   -2.4028087827
+O       -0.8897265596    1.8428996056    0.2385129357
+H       -0.5546498659    1.5938730331   -0.6533880013
+H       -1.8447701890    1.7827452808    0.1990546768
+18   
+Iteration 14 Energy -30.48501841
+O        1.0854046600   -1.5961847458    0.3995940676
+H        1.4483060093   -2.1062172332    1.1255222735
+H        1.4357058444   -0.6924613317    0.4933836119
+O       -1.0972265619   -0.5074984689    1.9922415777
+H       -0.5445949162   -1.0069167187    1.3782465384
+H       -1.0609562582    0.4055848743    1.6871466144
+O        1.7846133069    1.0539974361    0.6420446125
+H        0.8856479646    1.4161627351    0.7056032726
+H        2.3763139785    1.7346892384    0.9632040418
+O        0.3345677382    0.9225048571   -1.9739364227
+H        1.1768718154    0.7887520259   -1.5266042311
+H       -0.0558213645    0.0381887851   -2.0848588465
+O       -0.5572015472   -1.6683496856   -1.8579583760
+H       -0.0570710943   -1.8085126263   -1.0400113220
+H       -0.4526033211   -2.4576847594   -2.3905213346
+O       -0.8751845557    1.8302233130    0.2403188296
+H       -0.5589951459    1.5902271390   -0.6612577883
+H       -1.8318787914    1.7938335573    0.2042922667
+18   
+Iteration 15 Energy -30.48537127
+O        1.0945612292   -1.6357816641    0.4245219910
+H        1.4628794796   -2.0984515858    1.1783358038
+H        1.4347505157   -0.7245279275    0.4666479482
+O       -1.0800792233   -0.4675895808    1.9664349524
+H       -0.5575545780   -1.0466176818    1.3994061998
+H       -1.0126113975    0.4089836021    1.5675524773
+O        1.7446085690    1.0341730773    0.6166510603
+H        0.8426371182    1.3793913302    0.7230742906
+H        2.3327566433    1.7077244647    0.9594119610
+O        0.3110648258    0.9507320881   -1.9835241951
+H        1.1643197268    0.8293365883   -1.5538631029
+H       -0.0676455894    0.0590227105   -2.0904802462
+O       -0.5300273227   -1.6565303539   -1.8280440658
+H       -0.0227842213   -1.7956052616   -1.0121217839
+H       -0.4453911234   -2.4554311236   -2.3497908909
+O       -0.8631949388    1.8113864174    0.2592796642
+H       -0.5527389601    1.5891918895   -0.6516730126
+H       -1.8196529923    1.8409314024    0.2046303343
+18   
+Iteration 16 Energy -30.48559266
+O        1.1002743638   -1.6490656305    0.4357487315
+H        1.4763690674   -2.1061025016    1.1889627844
+H        1.4352440853   -0.7357139295    0.4718218065
+O       -1.0732055051   -0.4631282291    1.9611479315
+H       -0.5601849082   -1.0628789838    1.4079631524
+H       -1.0148635077    0.3979222605    1.5257522056
+O        1.7468703957    1.0236962821    0.6170205687
+H        0.8486619496    1.3788077241    0.7175754688
+H        2.3393890543    1.6890024028    0.9686728013
+O        0.2932852456    0.9600911145   -1.9821141328
+H        1.1537385181    0.8387405796   -1.5677684910
+H       -0.0839110675    0.0661937064   -2.0844583783
+O       -0.5191787900   -1.6491777660   -1.8157493606
+H       -0.0135794535   -1.7898761896   -0.9983777837
+H       -0.4318115286   -2.4464432296   -2.3392595614
+O       -0.8703417987    1.8161308109    0.2527266451
+H       -0.5650938557    1.5901768360   -0.6598664914
+H       -1.8257645040    1.8719631342    0.1966514888
+18   
+Iteration 17 Energy -30.48605262
+O        1.1303528932   -1.7012536086    0.4811888870
+H        1.5271230590   -2.1427362922    1.2329020116
+H        1.4428368294   -0.7791791835    0.5072745216
+O       -1.0462861256   -0.4448377675    1.9321374335
+H       -0.5571979282   -1.1044204222    1.4295625618
+H       -1.0429027916    0.3521432800    1.3791286946
+O        1.7535744104    0.9856220309    0.6036863567
+H        0.8652951811    1.3640387599    0.6932749063
+H        2.3551241617    1.6158429203    1.0022101534
+O        0.2284296407    0.9906477243   -2.0029767184
+H        1.1102872164    0.8966058022   -1.6298924322
+H       -0.1245328871    0.0819135046   -2.0749926623
+O       -0.4770691216   -1.6251305543   -1.7657472548
+H        0.0229186465   -1.7780823314   -0.9461664934
+H       -0.3883845420   -2.4152483452   -2.2989259643
+O       -0.9054244977    1.8333024678    0.2437449552
+H       -0.6126717117    1.5922325614   -0.6720062558
+H       -1.8455746721    2.0088778447    0.1820466849
+18   
+Iteration 18 Energy -30.48622961
+O        1.1419189596   -1.7054730665    0.4901686800
+H        1.5381872334   -2.1568342357    1.2366385344
+H        1.4496915128   -0.7814913430    0.5300633403
+O       -1.0430931718   -0.4560748873    1.9318519848
+H       -0.5482930014   -1.0980747329    1.4117694627
+H       -1.0681792717    0.3492313249    1.3927669606
+O        1.7581037862    0.9781710738    0.5965816078
+H        0.8713362679    1.3607484177    0.6835982775
+H        2.3614289389    1.5965167497    1.0105059749
+O        0.2154473018    0.9909718335   -2.0147738110
+H        1.0993888550    0.9167129410   -1.6419290752
+H       -0.1218037717    0.0764736745   -2.0737744797
+O       -0.4734918525   -1.6256225799   -1.7574525070
+H        0.0273906703   -1.7820817416   -0.9403625450
+H       -0.3829855314   -2.4116024216   -2.2962803088
+O       -0.9129970673    1.8392421661    0.2347166174
+H       -0.6291600308    1.5935103674   -0.6814006775
+H       -1.8469920664    2.0460148512    0.1837613492
+18   
+Iteration 19 Energy -30.48645907
+O        1.1738053462   -1.7338596318    0.5159002857
+H        1.5611837047   -2.1813963632    1.2698415833
+H        1.4695831733   -0.8046475305    0.5586414070
+O       -1.0315897876   -0.4556192894    1.9169922915
+H       -0.5375882895   -1.0895233527    1.3855808365
+H       -1.0977740383    0.3438560694    1.3751747119
+O        1.7550954915    0.9624420858    0.5639444217
+H        0.8597085636    1.3228915349    0.6616678236
+H        2.3419696073    1.5566631932    1.0327596254
+O        0.1794579192    1.0040845496   -2.0443265026
+H        1.0691788881    0.9721517708   -1.6785130407
+H       -0.1254332053    0.0783461217   -2.0718977130
+O       -0.4490833831   -1.6252518199   -1.7304123091
+H        0.0576376214   -1.7885345088   -0.9200156967
+H       -0.3725121326   -2.4112036379   -2.2716046157
+O       -0.9254669318    1.8384347353    0.2306344700
+H       -0.6600693188    1.5990461875   -0.6906756714
+H       -1.8322054675    2.1424582775    0.1927574782
+18   
+Iteration 20 Energy -30.48660482
+O        1.1978195498   -1.7492898167    0.5301082593
+H        1.5712913482   -2.1888042230    1.2957687539
+H        1.4937039704   -0.8192110802    0.5647464673
+O       -1.0240045559   -0.4582882758    1.9093094403
+H       -0.5298207004   -1.0798606240    1.3632159071
+H       -1.1144038555    0.3440043000    1.3771293350
+O        1.7400809573    0.9492872397    0.5377270400
+H        0.8407408384    1.2977975714    0.6438917896
+H        2.3155645848    1.5166659538    1.0517493876
+O        0.1546355013    1.0133241578   -2.0641065730
+H        1.0476251439    1.0074543184   -1.7047501187
+H       -0.1316499301    0.0819942829   -2.0726472258
+O       -0.4301343685   -1.6293574283   -1.7076400728
+H        0.0890831817   -1.7954428749   -0.9063977854
+H       -0.3643779036   -2.4149778116   -2.2509760912
+O       -0.9310371609    1.8353026781    0.2286154507
+H       -0.6811138239    1.6030269166   -0.6972800626
+H       -1.8081050162    2.2167131073    0.1979854842
+18   
+Iteration 21 Energy -30.48674418
+O        1.2259370770   -1.7655516047    0.5394046958
+H        1.5783680401   -2.1866259522    1.3249823420
+H        1.5215770909   -0.8346391287    0.5553907196
+O       -1.0177650481   -0.4612364464    1.9064504500
+H       -0.5266048344   -1.0726955988    1.3465626616
+H       -1.1275039104    0.3432920163    1.3824117147
+O        1.7260270856    0.9410184987    0.5122464945
+H        0.8177458100    1.2682915960    0.6138068539
+H        2.2743495980    1.4770131750    1.0863489052
+O        0.1227578220    1.0203581295   -2.0785216707
+H        1.0211513628    1.0285204672   -1.7332204163
+H       -0.1522294830    0.0857489372   -2.0700913967
+O       -0.4058959719   -1.6331069619   -1.6882541195
+H        0.1278235592   -1.7989404066   -0.8961285084
+H       -0.3520284905   -2.4218978751   -2.2285623654
+O       -0.9332667074    1.8330565149    0.2273558893
+H       -0.6954631646    1.6092728183   -0.7029308909
+H       -1.7690820747    2.2984602126    0.1991980267
+18   
+Iteration 22 Energy -30.48686624
+O        1.2487434002   -1.7683597177    0.5401774508
+H        1.5833041907   -2.1681501282    1.3441415311
+H        1.5415486766   -0.8362141047    0.5375188812
+O       -1.0110252692   -0.4669582310    1.9085858770
+H       -0.5223316891   -1.0702119738    1.3380122223
+H       -1.1351254503    0.3397194345    1.3911478701
+O        1.7095576312    0.9291670854    0.4991701053
+H        0.7995545451    1.2561660178    0.5891039562
+H        2.2377978146    1.4263071629    1.1249620858
+O        0.0955118094    1.0206883204   -2.0871514933
+H        1.0010193872    1.0316026003   -1.7617581795
+H       -0.1764746100    0.0846115238   -2.0714807261
+O       -0.3893686481   -1.6393002135   -1.6714929712
+H        0.1614067463   -1.7985288189   -0.8885733965
+H       -0.3343393416   -2.4276663026   -2.2123064913
+O       -0.9366297746    1.8334790081    0.2266311153
+H       -0.7119901763    1.6086106615   -0.7073029146
+H       -1.7252614815    2.3753760671    0.1970644628
+18   
+Iteration 23 Energy -30.48700814
+O        1.2744665477   -1.7655488617    0.5325284077
+H        1.5827982252   -2.1392001163    1.3589425959
+H        1.5583922476   -0.8302749622    0.5138729204
+O       -1.0030040363   -0.4740345529    1.9165583226
+H       -0.5203632660   -1.0689383513    1.3326397522
+H       -1.1426285812    0.3351600321    1.4071333110
+O        1.7037488827    0.9296297077    0.4951173050
+H        0.7885966512    1.2523499908    0.5524827291
+H        2.1896772893    1.3804065613    1.1869654239
+O        0.0598104047    1.0110856045   -2.0915742838
+H        0.9746360660    1.0186849281   -1.7941731867
+H       -0.2108485360    0.0736697360   -2.0697927894
+O       -0.3735464026   -1.6480351310   -1.6653375635
+H        0.1896352633   -1.7982428593   -0.8880468259
+H       -0.3132834700   -2.4372743368   -2.2041214644
+O       -0.9354364409    1.8328044756    0.2272665022
+H       -0.7247795742    1.6022068571   -0.7099345630
+H       -1.6619735097    2.4558896699    0.1959227921
+18   
+Iteration 24 Energy -30.48723630
+O        1.3130532447   -1.7461302354    0.5129825791
+H        1.5757443979   -2.0803515190    1.3712443762
+H        1.5749430660   -0.8031837056    0.4793308317
+O       -0.9829889553   -0.4853531254    1.9302967746
+H       -0.5140430361   -1.0697571031    1.3254740916
+H       -1.1486064956    0.3254909500    1.4315928514
+O        1.6967140329    0.9368074671    0.5060139186
+H        0.7815795934    1.2696984715    0.5091722381
+H        2.1096590952    1.2952698121    1.2928994175
+O        0.0014015986    0.9850835724   -2.1005642319
+H        0.9311619949    0.9952492994   -1.8555312240
+H       -0.2606079624    0.0437068535   -2.0719730635
+O       -0.3588121833   -1.6712445256   -1.6588371524
+H        0.2220115943   -1.8016402195   -0.8891353035
+H       -0.2758017473   -2.4558312283   -2.2009122562
+O       -0.9355061529    1.8304925818    0.2280033378
+H       -0.7597478732    1.5842857589   -0.7150770911
+H       -1.5342564512    2.5777452865    0.2014692914
+18   
+Iteration 25 Energy -30.48750903
+O        1.3532769885   -1.6934691672    0.4638178077
+H        1.5366022943   -1.9867486880    1.3571954817
+H        1.5845274793   -0.7402269915    0.4280944320
+O       -0.9533313626   -0.5012774547    1.9586151813
+H       -0.5126732526   -1.0687438055    1.3179591944
+H       -1.1379233222    0.3216028708    1.4884367464
+O        1.6964322181    0.9802804892    0.5532340300
+H        0.7853294789    1.3242309478    0.4728273200
+H        1.9842058490    1.2150087353    1.4368817733
+O       -0.0680046572    0.9309344364   -2.1059666982
+H        0.8767196377    0.9424168492   -1.9294141162
+H       -0.3211546826   -0.0144938520   -2.0753798534
+O       -0.3577878009   -1.7180637073   -1.6756077039
+H        0.2357273042   -1.8180662592   -0.9092022169
+H       -0.2345445155   -2.4940138272   -2.2220374349
+O       -0.9116564949    1.8229296576    0.2370360017
+H       -0.7854137012    1.5455926494   -0.7079202629
+H       -1.3344336996    2.6824455082    0.2078797034
+18   
+Iteration 26 Energy -30.48774041
+O        1.3454226913   -1.6628003105    0.4348700972
+H        1.5135545775   -1.9663659550    1.3283920294
+H        1.5649072707   -0.7055426699    0.4234275459
+O       -0.9402967644   -0.4976647991    1.9653931803
+H       -0.5186094911   -1.0756512905    1.3215633234
+H       -1.1186039607    0.3254122743    1.4929378488
+O        1.6992401304    1.0053550218    0.5867756530
+H        0.7911693868    1.3575325745    0.4946823373
+H        1.9737743853    1.2300393544    1.4773554764
+O       -0.0761242749    0.9095717566   -2.1020211122
+H        0.8713019786    0.9249895980   -1.9404059325
+H       -0.3251019794   -0.0367240958   -2.0774657603
+O       -0.3760363316   -1.7400586157   -1.6911885872
+H        0.2131715684   -1.8292629360   -0.9203954536
+H       -0.2296116210   -2.5087535911   -2.2423126013
+O       -0.8839603035    1.8172959650    0.2433125948
+H       -0.7674771958    1.5045097792   -0.6912541849
+H       -1.3008223060    2.6784563312    0.1927829309
+18   
+Iteration 27 Energy -30.48791626
+O        1.3749019136   -1.6228346827    0.3989713273
+H        1.4826050793   -1.9422827113    1.2976587186
+H        1.5496767180   -0.6537036056    0.4364020550
+O       -0.8742539460   -0.4789767174    1.9519531005
+H       -0.5314067740   -1.0985789139    1.3008772471
+H       -1.1040936376    0.3167125192    1.4551366783
+O        1.7151572421    1.0621151392    0.6722487145
+H        0.8063635224    1.4099659648    0.5438998193
+H        1.8975707472    1.1609553056    1.6083169423
+O       -0.1722949116    0.8654271946   -2.1273935894
+H        0.7816450335    0.9497309418   -2.0442429581
+H       -0.3550486510   -0.0939477691   -2.0831318834
+O       -0.3806524868   -1.8020879700   -1.6783954964
+H        0.2183712707   -1.8625492209   -0.9130369024
+H       -0.1809828435   -2.5445462949   -2.2489460679
+O       -0.8740623381    1.8243354714    0.2319457691
+H       -0.8134311370    1.4885547466   -0.6973431790
+H       -1.1041670403    2.7520489941    0.1915290901
+18   
+Iteration 28 Energy -30.48816033
+O        1.3418909979   -1.6243272733    0.3980966784
+H        1.4854059208   -1.9848266550    1.2758188391
+H        1.5392149209   -0.6624915923    0.4620103694
+O       -0.8843706788   -0.4694123798    1.9457013049
+H       -0.5525395647   -1.0911280304    1.2905106109
+H       -1.0927472171    0.3359341044    1.4565120841
+O        1.7178843135    1.0509285613    0.6712093339
+H        0.8036453922    1.3914485792    0.5793685324
+H        1.9752251235    1.2381058173    1.5754033446
+O       -0.1326201404    0.8725785079   -2.1248941991
+H        0.8178827602    0.9542326374   -2.0047250861
+H       -0.3264026188   -0.0832220095   -2.0804045838
+O       -0.4011013106   -1.7918305457   -1.6869825945
+H        0.1981358601   -1.8585704202   -0.9235203363
+H       -0.2078182180   -2.5375423799   -2.2560091592
+O       -0.8583121978    1.8210140066    0.2351592421
+H       -0.7562540030    1.4704719466   -0.6820377132
+H       -1.2312215792    2.6989755170    0.1652327177
+18   
+Iteration 29 Energy -30.48834772
+O        1.3597614303   -1.6071865116    0.3801880845
+H        1.4740841569   -1.9651104756    1.2625900486
+H        1.5573187078   -0.6456224577    0.4439067963
+O       -0.8741890968   -0.4734235074    1.9546732777
+H       -0.5744988805   -1.0776380339    1.2684091110
+H       -1.0857347224    0.3489671155    1.4982269138
+O        1.7148068086    1.0582954667    0.6993589943
+H        0.8015880929    1.3948247445    0.5832213127
+H        1.9351772264    1.2161088066    1.6188971537
+O       -0.1505758302    0.8533677294   -2.1308419443
+H        0.8024443665    0.9281294947   -2.0312103138
+H       -0.3530378013   -0.1010896466   -2.0779620507
+O       -0.4013010795   -1.8094890443   -1.6898651110
+H        0.2142422343   -1.8575410484   -0.9365483910
+H       -0.1961759440   -2.5511184351   -2.2601939647
+O       -0.8505725883    1.8235640549    0.2361512031
+H       -0.7549193997    1.4771138804   -0.6838245441
+H       -1.1825199203    2.7181862594    0.1612728094
+18   
+Iteration 30 Energy -30.48880881
+O        1.4212558747   -1.5602204550    0.3202387594
+H        1.4449422712   -1.9332798609    1.2022768681
+H        1.6038010131   -0.5993613928    0.4205383490
+O       -0.8141799569   -0.4586877652    1.9509963338
+H       -0.6683912930   -1.0551942476    1.2110824518
+H       -1.0544563720    0.3842126121    1.5521355201
+O        1.7144820800    1.0850706501    0.8211931889
+H        0.8057463233    1.4050060899    0.6382585218
+H        1.8226513775    1.1371983421    1.7727267342
+O       -0.2361020793    0.7985148186   -2.1515099246
+H        0.7211690310    0.8686348666   -2.1452836233
+H       -0.4407742958   -0.1552483470   -2.0646248318
+O       -0.3951949621   -1.8710057567   -1.6733410275
+H        0.2680311890   -1.8556947930   -0.9552929817
+H       -0.1428486430   -2.5841895412   -2.2614429660
+O       -0.8364857620    1.8453524062    0.2223799410
+H       -0.7575023916    1.4968857517   -0.6995225525
+H       -1.0202456435    2.7823450136    0.1356406247
+18   
+Iteration 31 Energy -30.48907037
+O        1.5246241850   -1.4862533739    0.2202355191
+H        1.4030267197   -1.9031884054    1.0731921009
+H        1.6689997675   -0.5325612081    0.4036111835
+O       -0.7112287889   -0.4227714160    1.9033015512
+H       -0.8595114468   -1.0172513093    1.1638592209
+H       -0.9797568834    0.4439916356    1.5814690335
+O        1.7072806644    1.1217387278    1.0409833105
+H        0.8155727645    1.4222189157    0.7678699435
+H        1.6677849979    1.0255892015    1.9950017122
+O       -0.3653325840    0.7092085960   -2.1789745337
+H        0.5799656432    0.7708514175   -2.3248392803
+H       -0.5597342287   -0.2433250737   -2.0405178291
+O       -0.3826110826   -1.9636315340   -1.6298350546
+H        0.3399522731   -1.8404985124   -0.9738198936
+H       -0.0644180015   -2.6132282356   -2.2591195885
+O       -0.8037380216    1.8916798322    0.1941468401
+H       -0.7428351570    1.5223444699   -0.7224764631
+H       -0.8021430599    2.8454246636    0.0823616133
+18   
+Iteration 32 Energy -30.48948242
+O        1.5004019153   -1.5235458525    0.2488854785
+H        1.4293647511   -1.9439615092    1.1063973998
+H        1.6669929151   -0.5740180756    0.4288308907
+O       -0.7424302421   -0.4200851938    1.8991159876
+H       -0.8372096701   -1.0333392661    1.1657258504
+H       -1.0085564349    0.4361577277    1.5442263103
+O        1.7118845378    1.0814816996    0.9637910253
+H        0.8142961831    1.3936028483    0.7363702685
+H        1.7483155842    1.0709459768    1.9225443230
+O       -0.3167548285    0.7481202369   -2.1629091925
+H        0.6357150989    0.7961460701   -2.2645925911
+H       -0.5246705156   -0.2023827279   -2.0350413376
+O       -0.3834113207   -1.9071912350   -1.6187446441
+H        0.3305238040   -1.8281398477   -0.9479999155
+H       -0.0930273478   -2.5732642354   -2.2437870081
+O       -0.8180080818    1.8823031651    0.1960440926
+H       -0.7319743165    1.5022124875   -0.7142624093
+H       -0.9455542708    2.8252961227    0.0718548571
+18   
+Iteration 33 Energy -30.48988835
+O        1.5350382652   -1.5188537140    0.2348280806
+H        1.4243924073   -1.9423633067    1.0881107638
+H        1.6780189375   -0.5678977064    0.4325813270
+O       -0.7337964497   -0.4146236753    1.8747559334
+H       -0.8794572810   -1.0437658592    1.1636606651
+H       -1.0000706692    0.4397340957    1.5123892956
+O        1.7123633441    1.0790577198    0.9760657547
+H        0.8184949635    1.3939383876    0.7402287307
+H        1.7298810026    1.0539346418    1.9350086243
+O       -0.3289635064    0.7384194847   -2.1549750326
+H        0.6213659518    0.7923968285   -2.2796182645
+H       -0.5215029870   -0.2145289364   -2.0254220725
+O       -0.3876000758   -1.8944714724   -1.5957789776
+H        0.3274301234   -1.8183454503   -0.9243437192
+H       -0.0931345239   -2.5492670513   -2.2302231243
+O       -0.8004127225    1.8886465754    0.1965980137
+H       -0.7244533725    1.4825584694   -0.7028698250
+H       -0.9416956466    2.8257693605    0.0554532123
+18   
+Iteration 34 Energy -30.49039956
+O        1.6830505808   -1.5240512368    0.2025403643
+H        1.4147206528   -1.9431625518    1.0254819044
+H        1.7576319534   -0.5686387263    0.4293028696
+O       -0.6922944659   -0.4079161188    1.7471460875
+H       -1.0644004710   -1.0571485607    1.1461004139
+H       -0.9731779970    0.4511913194    1.4005139941
+O        1.6992606734    1.0479314333    1.0391859027
+H        0.8228090745    1.3687515675    0.7578411981
+H        1.6243814515    0.9196580298    1.9873134197
+O       -0.4039064296    0.7204782798   -2.1513080275
+H        0.5270542587    0.7962854224   -2.3792486295
+H       -0.5396534682   -0.2368713908   -1.9799355512
+O       -0.3611284623   -1.8605433750   -1.4537868814
+H        0.4026848579   -1.7711766179   -0.8313419562
+H       -0.0818512303   -2.4688468527   -2.1383779171
+O       -0.7698039886    1.9284034860    0.1809365614
+H       -0.7262305962    1.4740613560   -0.6967795138
+H       -0.8832486332    2.8619329281    0.0108651465
+18   
+Iteration 35 Energy -30.49079010
+O        1.6660884031   -1.5512597036    0.2340797087
+H        1.4160219601   -1.9413936485    1.0767068397
+H        1.7530585702   -0.5869882966    0.4233257547
+O       -0.7266224486   -0.4386755111    1.7669738790
+H       -1.0250328083   -1.0816257510    1.1194576629
+H       -0.9907079665    0.4223009573    1.4151205277
+O        1.7081646618    1.0468150099    0.9651350082
+H        0.8316731487    1.3812281469    0.6918535305
+H        1.6442148187    0.9337470754    1.9159961598
+O       -0.3734755330    0.7466181052   -2.1466543305
+H        0.5650426850    0.8410819992   -2.3330315582
+H       -0.5037347268   -0.2107487388   -1.9701793113
+O       -0.3663524180   -1.8301831922   -1.4542282430
+H        0.3906593139   -1.7769248682   -0.8213884731
+H       -0.1121061284   -2.4621358034   -2.1269007303
+O       -0.7770152746    1.9154230399    0.1927674707
+H       -0.7396914544    1.4760258245   -0.6917351813
+H       -0.9242870420    2.8470337465    0.0391506713
+18   
+Iteration 36 Energy -30.49120850
+O        1.6887270036   -1.5770680816    0.2565472819
+H        1.4084101738   -1.9376646489    1.1018315989
+H        1.7830558167   -0.6072261717    0.4130689186
+O       -0.7441370691   -0.4858837312    1.7350194053
+H       -1.0620943436   -1.0944443196    1.0637207731
+H       -0.9790550775    0.3941547707    1.4151737310
+O        1.7154632607    1.0360054042    0.9251795516
+H        0.8478767537    1.3917130223    0.6461758209
+H        1.6363994658    0.9128896904    1.8738796857
+O       -0.3653187916    0.7640398271   -2.1507232531
+H        0.5717227211    0.8815130462   -2.3261002688
+H       -0.4802765915   -0.1885724024   -1.9337436258
+O       -0.3666098993   -1.8034737017   -1.4034506658
+H        0.4132598811   -1.7621067442   -0.7951127624
+H       -0.1461327954   -2.4443768834   -2.0798682249
+O       -0.7776138260    1.9155845728    0.1967030200
+H       -0.7458258186    1.4918261819   -0.6951282104
+H       -0.9619531034    2.8434285606    0.0532766098
+18   
+Iteration 37 Energy -30.49151952
+O        1.7258457349   -1.6040390832    0.2808119967
+H        1.3837565225   -1.9238513634    1.1191626076
+H        1.8302361071   -0.6314184986    0.4010537065
+O       -0.7543231643   -0.5523979207    1.6634688557
+H       -1.1260417105   -1.1168838352    0.9811211692
+H       -0.9473138764    0.3493691557    1.3801766649
+O        1.7291031197    1.0274633239    0.8916343316
+H        0.8756666898    1.4073561688    0.6007936296
+H        1.6250432275    0.8919285343    1.8364765462
+O       -0.3618552986    0.7780659387   -2.1523000758
+H        0.5713477909    0.9222810194   -2.3219062730
+H       -0.4552469896   -0.1677071230   -1.8900317741
+O       -0.3697971707   -1.7618759967   -1.3198559857
+H        0.4389141850   -1.7457944809   -0.7438472407
+H       -0.1971268201   -2.4097704522   -2.0039423163
+O       -0.7709268532    1.9170933461    0.2005438926
+H       -0.7449124413    1.5157188084   -0.7028475994
+H       -1.0164712921    2.8348008501    0.0759372499
+18   
+Iteration 38 Energy -30.49174098
+O        1.7144160500   -1.6089498917    0.2960178716
+H        1.3590755882   -1.9022550434    1.1382371681
+H        1.8366884194   -0.6382350250    0.3922636577
+O       -0.7529955784   -0.5947255991    1.6260860580
+H       -1.1262266161   -1.1334607484    0.9234975654
+H       -0.9145119415    0.3170194671    1.3554492755
+O        1.7416059994    1.0316287938    0.8768387009
+H        0.8913768862    1.4224449982    0.5940691661
+H        1.6548056270    0.9170134390    1.8261548457
+O       -0.3431170834    0.7867069420   -2.1539950716
+H        0.5925902637    0.9330212033   -2.3025915617
+H       -0.4438742722   -0.1558369593   -1.8805423281
+O       -0.3898323652   -1.7514092040   -1.2933050499
+H        0.4257343370   -1.7384338610   -0.7254441230
+H       -0.2333142437   -2.4102784873   -1.9710467718
+O       -0.7684426370    1.9115444707    0.2046002963
+H       -0.7363731422    1.5293999295   -0.7086372142
+H       -1.0717075306    2.8151439669    0.0987969004
+18   
+Iteration 39 Energy -30.49209970
+O        1.6856518362   -1.5996914936    0.3235744608
+H        1.2683488293   -1.8330527700    1.1573777484
+H        1.8507148515   -0.6379465715    0.3861967761
+O       -0.7432566889   -0.6941748486    1.5232285830
+H       -1.1202027118   -1.1793908131    0.7832535529
+H       -0.8285755504    0.2350215949    1.2762028193
+O        1.7859396832    1.0671528593    0.8640252482
+H        0.9391399598    1.4652383037    0.5898845924
+H        1.7314234628    0.9988380101    1.8199371544
+O       -0.3008997611    0.7983419924   -2.1513498684
+H        0.6434906440    0.9255686701   -2.2532943857
+H       -0.4347618633   -0.1378532468   -1.8687988708
+O       -0.4438778246   -1.7284225284   -1.2410213798
+H        0.3804463374   -1.7318660891   -0.6833289089
+H       -0.3281404745   -2.4184872756   -1.8955667612
+O       -0.7517272112    1.8970818297    0.2173865859
+H       -0.7072878730    1.5556056176   -0.7144143217
+H       -1.1905278847    2.7483751502    0.1631563606
+18   
+Iteration 40 Energy -30.49232194
+O        1.6519197583   -1.5669441373    0.3040922520
+H        1.2388978212   -1.8070151791    1.1393466681
+H        1.8273206528   -0.6085197761    0.3828388105
+O       -0.7386657696   -0.6803204655    1.5439153948
+H       -1.0934478529   -1.1726363954    0.7972047308
+H       -0.8190658500    0.2468721557    1.2864443167
+O        1.7948663852    1.0916827956    0.8980188878
+H        0.9390334171    1.4735672626    0.6316395931
+H        1.7627026704    1.0436648320    1.8559274338
+O       -0.2918840516    0.7836025766   -2.1473325265
+H        0.6579310669    0.8746277221   -2.2439435620
+H       -0.4561521946   -0.1546508710   -1.8959721547
+O       -0.4567772336   -1.7572540834   -1.2861360233
+H        0.3622134248   -1.7362693280   -0.7234812148
+H       -0.3269034068   -2.4576686725   -1.9265761685
+O       -0.7433899047    1.8863237967    0.2231901651
+H       -0.6854403808    1.5375427145   -0.7046440735
+H       -1.1872607914    2.7337334440    0.1619168563
+18   
+Iteration 41 Energy -30.49253787
+O        1.6600875982   -1.5395119167    0.2974019685
+H        1.1846794968   -1.7623163137    1.1070066386
+H        1.8441832997   -0.5819957708    0.3897443108
+O       -0.7453007828   -0.6851469994    1.5168317826
+H       -1.1181756132   -1.1838936780    0.7830306358
+H       -0.8129498860    0.2408960673    1.2477400943
+O        1.8139489775    1.1111303390    0.9219447866
+H        0.9500369694    1.4762476022    0.6603870967
+H        1.7894196362    1.0612399046    1.8797749982
+O       -0.2909742482    0.7759287535   -2.1367595898
+H        0.6616664320    0.8291762227   -2.2483670371
+H       -0.4757951820   -0.1610413707   -1.9042028595
+O       -0.4618185678   -1.7601591751   -1.2830109062
+H        0.3682955130   -1.7248325489   -0.7382202230
+H       -0.3475709973   -2.4772364501   -1.9068130798
+O       -0.7287333769    1.8786476190    0.2297320648
+H       -0.6663376887    1.5177654420   -0.6910474977
+H       -1.1887638194    2.7154406644    0.1712762017
+18   
+Iteration 42 Energy -30.49270139
+O        1.6372621890   -1.5288246182    0.3097045586
+H        1.1183068448   -1.7083778494    1.1050761655
+H        1.8600340076   -0.5779677807    0.3917269310
+O       -0.7681113417   -0.7122773260    1.4881500212
+H       -1.1108328814   -1.2043588529    0.7350428712
+H       -0.8196681467    0.2166603727    1.2236205003
+O        1.8404781691    1.1353159249    0.9086181549
+H        0.9658662812    1.4890876094    0.6671593935
+H        1.8501517824    1.1055496730    1.8672489258
+O       -0.2685805512    0.7820502024   -2.1316494437
+H        0.6875120025    0.8174121378   -2.2247290055
+H       -0.4718546500   -0.1534170139   -1.9146971364
+O       -0.4654325905   -1.7536034346   -1.2807049054
+H        0.3708723676   -1.7299626453   -0.7465422562
+H       -0.3907128173   -2.4982214616   -1.8771515975
+O       -0.7206254675    1.8599736014    0.2446139755
+H       -0.6572315648    1.5176006935   -0.6817554836
+H       -1.2215358722    2.6736991591    0.2127177162
+18   
+Iteration 43 Energy -30.49299246
+O        1.6090000271   -1.4993725170    0.3355061727
+H        0.9900992351   -1.5819567102    1.0770178620
+H        1.8990530198   -0.5646653317    0.3959916970
+O       -0.8369810397   -0.7722603260    1.4413619900
+H       -1.1291332062   -1.2280351345    0.6446560925
+H       -0.8471698675    0.1672690659    1.2093677033
+O        1.8981891290    1.1775746396    0.8810416502
+H        1.0040633085    1.5110984936    0.6819053910
+H        1.9701106815    1.1789599151    1.8370728037
+O       -0.2288223262    0.7890112490   -2.1184642344
+H        0.7300432945    0.8030203842   -2.1898867525
+H       -0.4576826608   -0.1433358681   -1.9247694154
+O       -0.4726289894   -1.7530186954   -1.2849543778
+H        0.3782276167   -1.7318377170   -0.7755408768
+H       -0.4638427750   -2.5474524619   -1.8177573288
+O       -0.7008078000    1.8240546405    0.2775052077
+H       -0.6339041875    1.5105169268   -0.6558097910
+H       -1.2719156990    2.5907678383    0.2822055921
+18   
+Iteration 44 Energy -30.49323965
+O        1.5746103703   -1.4769019993    0.3648868184
+H        0.8887025823   -1.4737618738    1.0542327975
+H        1.9284144238   -0.5642733326    0.4004288373
+O       -0.9105489124   -0.8102262902    1.4120164333
+H       -1.1651544740   -1.2447831301    0.5899171566
+H       -0.9067432587    0.1360609532    1.2048728698
+O        1.9527193490    1.2080336598    0.8501719713
+H        1.0404637642    1.5184764084    0.7000418499
+H        2.0896269437    1.2395225499    1.7983886712
+O       -0.2066998191    0.8011167062   -2.1079818557
+H        0.7521256532    0.8222962374   -2.1708853007
+H       -0.4370231366   -0.1334811267   -1.9348260258
+O       -0.4573797160   -1.7610424572   -1.3049041068
+H        0.3977662043   -1.7458820349   -0.8046125988
+H       -0.4989138468   -2.5922075013   -1.7763876333
+O       -0.6902331144    1.7878616065    0.3132013279
+H       -0.6146214228    1.4954791861   -0.6247875948
+H       -1.3012138291    2.5240508302    0.3326757682
+18   
+Iteration 45 Energy -30.49350694
+O        1.5597625961   -1.4766511944    0.3832651430
+H        0.8720500607   -1.4570862777    1.0715345900
+H        1.9282243654   -0.5721752562    0.3949085315
+O       -0.9366331705   -0.8130633769    1.4084747975
+H       -1.2032306709   -1.2515698814    0.5919971145
+H       -0.9447696433    0.1335205734    1.2006653691
+O        1.9721380557    1.2059545273    0.8307032102
+H        1.0553545298    1.5121755365    0.7068747385
+H        2.1420618718    1.2504660697    1.7732618856
+O       -0.2149183786    0.8111488414   -2.1021477542
+H        0.7404182317    0.8698880188   -2.1770721985
+H       -0.4166553353   -0.1312694919   -1.9333646977
+O       -0.4419114001   -1.7688257052   -1.3219524619
+H        0.4003446568   -1.7466807616   -0.8009274331
+H       -0.4708667649   -2.6091208640   -1.7786084927
+O       -0.6942517945    1.7757035893    0.3281277849
+H       -0.6088279567    1.4819961516   -0.6101057933
+H       -1.3023914922    2.5159278927    0.3308150522
+18   
+Iteration 46 Energy -30.49369875
+O        1.5170222953   -1.4530367049    0.4162904493
+H        0.7958463248   -1.3793491531    1.0673368300
+H        1.9143311811   -0.5672273871    0.3920809890
+O       -0.9770630682   -0.8578909208    1.3790051307
+H       -1.2754851124   -1.2702981351    0.5597778732
+H       -0.9537134197    0.0928819242    1.1882116883
+O        2.0186103113    1.2278556493    0.8055957315
+H        1.0957759410    1.5228814848    0.7217893401
+H        2.2412644593    1.3013632631    1.7353948104
+O       -0.2151930060    0.8187820642   -2.0803407228
+H        0.7348178138    0.9129077599   -2.1723188797
+H       -0.3894854541   -0.1331055374   -1.9343618634
+O       -0.4340061994   -1.7847677341   -1.3500667291
+H        0.3813328738   -1.7448949536   -0.7876567925
+H       -0.4389395000   -2.6440452274   -1.7718682649
+O       -0.6838709691    1.7521788755    0.3606734888
+H       -0.5843425597    1.4587867679   -0.5807736295
+H       -1.3110041510    2.4773163560    0.3476799361
+18   
+Iteration 47 Energy -30.49381575
+O        1.5256297430   -1.4741725078    0.4187145979
+H        0.8355173565   -1.4367440038    1.1039003826
+H        1.8923522281   -0.5757587420    0.3813347096
+O       -0.9743125965   -0.8214637550    1.4250076102
+H       -1.3086583501   -1.2598473892    0.6350570027
+H       -0.9765544868    0.1247884527    1.2113403491
+O        1.9967250277    1.2048070842    0.7840785680
+H        1.0736435024    1.4972977834    0.6976258278
+H        2.2094134461    1.2659853371    1.7173090485
+O       -0.2451651353    0.8229462928   -2.0726547490
+H        0.6979766592    0.9457701299   -2.1968635004
+H       -0.3860682897   -0.1372900819   -1.9379280739
+O       -0.3959229312   -1.7848154856   -1.3785956768
+H        0.3816482527   -1.7437565802   -0.7639702397
+H       -0.3431094748   -2.6301561932   -1.8251322549
+O       -0.6949534390    1.7582871117    0.3599642784
+H       -0.5966689775    1.4401887549   -0.5767968114
+H       -1.2555947742    2.5342721836    0.3140583167
+18   
+Iteration 48 Energy -30.49395316
+O        1.5114160468   -1.4721270841    0.4328766372
+H        0.8089784692   -1.4179102659    1.1053268531
+H        1.8886770197   -0.5761028611    0.3960226902
+O       -0.9789274202   -0.8297859367    1.4185593890
+H       -1.3130793275   -1.2635861164    0.6260817057
+H       -0.9702786435    0.1171244893    1.2073389717
+O        2.0000806601    1.2132562030    0.7737397029
+H        1.0727563406    1.4981424924    0.7012178193
+H        2.2302995678    1.2842524556    1.7018621537
+O       -0.2369835764    0.8242640377   -2.0702601821
+H        0.7088212929    0.9339360401   -2.1918520867
+H       -0.3879603461   -0.1351388309   -1.9463177955
+O       -0.3911430967   -1.7834973820   -1.3859512412
+H        0.3869717978   -1.7452436302   -0.7719247846
+H       -0.3471604039   -2.6318373384   -1.8269655044
+O       -0.6913079641    1.7508420875    0.3652004058
+H       -0.5996674630    1.4395861223   -0.5735261575
+H       -1.2555951926    2.5241639093    0.3350208088
+18   
+Iteration 49 Energy -30.49409231
+O        1.4857209346   -1.4770684730    0.4636613221
+H        0.7569956427   -1.4009628692    1.1071794489
+H        1.8732551910   -0.5833748369    0.4273873958
+O       -0.9964209520   -0.8490154088    1.4135917318
+H       -1.3569687615   -1.2655779923    0.6241438481
+H       -0.9626650317    0.0993713739    1.2115254540
+O        2.0104175245    1.2227241464    0.7377204778
+H        1.0784575174    1.5013578192    0.6876959287
+H        2.2720542110    1.3180268483    1.6550126146
+O       -0.2308668292    0.8279483655   -2.0615918054
+H        0.7159517414    0.9281441594   -2.1885334947
+H       -0.3865168688   -0.1323829069   -1.9520538426
+O       -0.3667510849   -1.7777867465   -1.4033765826
+H        0.3939046868   -1.7452987590   -0.7662220671
+H       -0.3150474085   -2.6238586689   -1.8473446673
+O       -0.6842152185    1.7389384993    0.3800130416
+H       -0.6035589279    1.4367121741   -0.5617848631
+H       -1.2478486058    2.5124416669    0.3694254450
+18   
+Iteration 50 Energy -30.49417126
+O        1.4692161698   -1.4928205566    0.4907603555
+H        0.7405097443   -1.4140963249    1.1340943698
+H        1.8528603954   -0.5969626209    0.4450492542
+O       -1.0080424968   -0.8490152879    1.4261524612
+H       -1.3776966830   -1.2685947762    0.6432923480
+H       -0.9677358443    0.0978024914    1.2177408811
+O        2.0069055469    1.2128933854    0.6992298473
+H        1.0733943879    1.4918236829    0.6712999425
+H        2.2994497262    1.3329237854    1.6039799966
+O       -0.2295378370    0.8365712434   -2.0556899166
+H        0.7164403355    0.9438051584   -2.1841130371
+H       -0.3759778099   -0.1264373837   -1.9544099515
+O       -0.3469729339   -1.7716116270   -1.4199555836
+H        0.3938542474   -1.7418150369   -0.7592951824
+H       -0.2709762952   -2.6091701583   -1.8760651694
+O       -0.6872650089    1.7331412417    0.3863207996
+H       -0.6121019550    1.4377732053   -0.5579263922
+H       -1.2404259286    2.5141279699    0.3859843626
+18   
+Iteration 51 Energy -30.49429690
+O        1.4438858923   -1.5231835380    0.5346637780
+H        0.7056941325   -1.4439511271    1.1667368290
+H        1.8177778053   -0.6233309481    0.4775051703
+O       -1.0413565780   -0.8492959262    1.4519036645
+H       -1.4328075984   -1.2682919860    0.6803799091
+H       -0.9858429054    0.0949426123    1.2353530207
+O        2.0059357699    1.1878011775    0.6260174899
+H        1.0736505166    1.4748130480    0.6330548084
+H        2.3528441846    1.3622748555    1.5018952340
+O       -0.2287432011    0.8525719433   -2.0472846198
+H        0.7152981084    0.9750219517   -2.1751532426
+H       -0.3580702211   -0.1143524565   -1.9475675097
+O       -0.3061781445   -1.7586843828   -1.4398285912
+H        0.4007188891   -1.7408457580   -0.7417330431
+H       -0.1812192012   -2.5699668083   -1.9312265838
+O       -0.6904736769    1.7243364114    0.4023622602
+H       -0.6213093596    1.4382245235   -0.5447852403
+H       -1.2339066515    2.5122547991    0.4141560519
+18   
+Iteration 52 Energy -30.49438262
+O        1.4159824007   -1.5390909715    0.5649708577
+H        0.6718570312   -1.4554585118    1.1889381029
+H        1.7869315356   -0.6400212905    0.4942784101
+O       -1.0672214432   -0.8486995946    1.4697734802
+H       -1.4657936924   -1.2709052273    0.7037255641
+H       -1.0002679085    0.0927241623    1.2432828149
+O        2.0090399546    1.1650336967    0.5781280819
+H        1.0806865398    1.4605731620    0.6162741333
+H        2.4060146332    1.3939137123    1.4193345380
+O       -0.2257041995    0.8638881774   -2.0386044331
+H        0.7170925767    1.0015586539   -2.1577723719
+H       -0.3411212977   -0.1054801525   -1.9371549577
+O       -0.2853344633   -1.7549913295   -1.4525147881
+H        0.4014983751   -1.7447082983   -0.7345481931
+H       -0.1167777983   -2.5387895284   -1.9748047192
+O       -0.6909016652    1.7149925519    0.4151687900
+H       -0.6204075706    1.4362325661   -0.5345408286
+H       -1.2396752473    2.4995666133    0.4325149040
+18   
+Iteration 53 Energy -30.49444187
+O        1.4015176410   -1.5525567772    0.5796013467
+H        0.6511435432   -1.4611582238    1.1947640727
+H        1.7744942546   -0.6558763601    0.5019852952
+O       -1.0855846395   -0.8448776961    1.4825363167
+H       -1.4821573761   -1.2708664838    0.7172007740
+H       -1.0106706366    0.0945725809    1.2486121126
+O        2.0081785547    1.1424202177    0.5484615170
+H        1.0844720940    1.4467827719    0.6017170622
+H        2.4356591286    1.4143811797    1.3614361320
+O       -0.2219683333    0.8688354727   -2.0317521904
+H        0.7217825138    1.0122959195   -2.1352157374
+H       -0.3333176533   -0.1009150961   -1.9218920515
+O       -0.2775512818   -1.7512007578   -1.4492897095
+H        0.4057704286   -1.7500490900   -0.7277849630
+H       -0.0770085864   -2.5013734869   -2.0086699456
+O       -0.6901182077    1.7128051351    0.4219161031
+H       -0.6183842022    1.4378098797   -0.5296079515
+H       -1.2503594807    2.4893092061    0.4424312020
+18   
+Iteration 54 Energy -30.49447299
+O        1.3915359950   -1.5584950281    0.5875703320
+H        0.6368501430   -1.4552962569    1.1962076880
+H        1.7739577324   -0.6668012183    0.5064803879
+O       -1.0914226937   -0.8426732423    1.4830742271
+H       -1.4837845137   -1.2720974988    0.7172868519
+H       -1.0148266062    0.0960579356    1.2454675044
+O        2.0112909819    1.1345738535    0.5377148193
+H        1.0884938242    1.4379253758    0.5996374078
+H        2.4535512672    1.4323884341    1.3336026073
+O       -0.2183858113    0.8689531198   -2.0263029757
+H        0.7268832460    1.0125373044   -2.1156239438
+H       -0.3320625065   -0.1006784380   -1.9125218828
+O       -0.2800703607   -1.7521128287   -1.4484080311
+H        0.4022620106   -1.7561382990   -0.7255288221
+H       -0.0610556432   -2.4803251077   -2.0295783146
+O       -0.6900611672    1.7123170538    0.4261610924
+H       -0.6182703643    1.4378674164   -0.5264797554
+H       -1.2589877728    2.4823358158    0.4476901932
+18   
+Iteration 55 Energy -30.49449981
+O        1.3927752171   -1.5646243053    0.5831927040
+H        0.6413336937   -1.4544366034    1.1952302559
+H        1.7834602562   -0.6765937519    0.5035670255
+O       -1.0834379583   -0.8364091314    1.4796774397
+H       -1.4724428503   -1.2680240391    0.7133688170
+H       -1.0105844165    0.1027692137    1.2422885755
+O        2.0074617886    1.1281859031    0.5400867050
+H        1.0842946925    1.4301944932    0.5979189036
+H        2.4480568107    1.4384026672    1.3322524451
+O       -0.2166808135    0.8614931645   -2.0214031745
+H        0.7309818450    0.9997643801   -2.0944555267
+H       -0.3376686718   -0.1071619659   -1.9017763670
+O       -0.2925034970   -1.7546140218   -1.4396073126
+H        0.3954005957   -1.7627829265   -0.7214343438
+H       -0.0562976160   -2.4547572065   -2.0479912264
+O       -0.6917797408    1.7202886696    0.4227208149
+H       -0.6220278655    1.4413086632   -0.5294235784
+H       -1.2644437089    2.4873351885    0.4422372287
+18   
+Iteration 56 Energy -30.49451125
+O        1.3933413159   -1.5652395311    0.5829449254
+H        0.6400611587   -1.4453987788    1.1917593812
+H        1.7937380273   -0.6814634055    0.5037469111
+O       -1.0826910757   -0.8350179208    1.4741970422
+H       -1.4701086438   -1.2667082357    0.7072589418
+H       -1.0140614796    0.1051843242    1.2396839531
+O        2.0098797419    1.1328614287    0.5401276714
+H        1.0839644359    1.4270506181    0.6003231530
+H        2.4480619678    1.4431935061    1.3335728204
+O       -0.2162996941    0.8568144553   -2.0161835466
+H        0.7322640797    0.9922196441   -2.0837541239
+H       -0.3404138893   -0.1119587258   -1.8989774667
+O       -0.2968598158   -1.7585832930   -1.4409249107
+H        0.3896537320   -1.7666700757   -0.7212713558
+H       -0.0539736059   -2.4523274136   -2.0539441127
+O       -0.6936646997    1.7226123390    0.4239414967
+H       -0.6250866412    1.4408566111   -0.5274649078
+H       -1.2619071536    2.4929128450    0.4414135133
+18   
+Iteration 57 Energy -30.49451748
+O        1.3962709021   -1.5633726771    0.5766347751
+H        0.6468994188   -1.4471670159    1.1907500968
+H        1.7953255681   -0.6785980077    0.4992180483
+O       -1.0760712514   -0.8328727692    1.4727857593
+H       -1.4680570965   -1.2626104994    0.7072256861
+H       -1.0113486908    0.1081076446    1.2413984137
+O        2.0065205475    1.1360683041    0.5443212768
+H        1.0797595967    1.4298336950    0.6010019931
+H        2.4385081539    1.4378112266    1.3444338175
+O       -0.2177788317    0.8507098416   -2.0139397762
+H        0.7311170214    0.9837752664   -2.0814274550
+H       -0.3440857542   -0.1179952275   -1.8970827800
+O       -0.3002424445   -1.7641918439   -1.4408300585
+H        0.3861065619   -1.7705561389   -0.7211586839
+H       -0.0502291887   -2.4513106078   -2.0584324338
+O       -0.6949368530    1.7273463452    0.4226311757
+H       -0.6283838546    1.4405595911   -0.5270130642
+H       -1.2534760442    2.5048012643    0.4359325948
+18   
+Iteration 58 Energy -30.49452282
+O        1.3961059825   -1.5618070539    0.5748163015
+H        0.6475717230   -1.4460264630    1.1898591986
+H        1.7941736483   -0.6766416912    0.4959909954
+O       -1.0777002173   -0.8327404652    1.4731658501
+H       -1.4724400844   -1.2609677686    0.7082384910
+H       -1.0145890762    0.1087368311    1.2441082666
+O        2.0051739223    1.1394470386    0.5402383381
+H        1.0779016665    1.4322432486    0.5998657601
+H        2.4373660636    1.4350389590    1.3424930970
+O       -0.2176088298    0.8471707346   -2.0089489497
+H        0.7312994175    0.9799679719   -2.0765122924
+H       -0.3438067207   -0.1219315513   -1.8950338536
+O       -0.2985533705   -1.7691007350   -1.4436722777
+H        0.3854650072   -1.7733220078   -0.7221452153
+H       -0.0425286325   -2.4536223912   -2.0617288431
+O       -0.6963619528    1.7292889146    0.4245012664
+H       -0.6302256182    1.4409530825   -0.5242853250
+H       -1.2453451678    2.5136517377    0.4354985775
+18   
+Iteration 59 Energy -30.49452984
+O        1.3925923781   -1.5580259218    0.5732219960
+H        0.6437293162   -1.4429776371    1.1877360533
+H        1.7878930937   -0.6719591575    0.4907817015
+O       -1.0824374326   -0.8329338341    1.4741935262
+H       -1.4802961231   -1.2600961533    0.7102839058
+H       -1.0211458337    0.1089148606    1.2469893926
+O        2.0033674880    1.1439175810    0.5296332321
+H        1.0764183702    1.4369759270    0.5977333057
+H        2.4415015993    1.4336506806    1.3307717931
+O       -0.2142997615    0.8422874392   -1.9994028064
+H        0.7349968178    0.9741179163   -2.0631560588
+H       -0.3419177984   -0.1272452493   -1.8899183594
+O       -0.2955868518   -1.7782512887   -1.4490647762
+H        0.3845011836   -1.7791913509   -0.7242931707
+H       -0.0286587901   -2.4564177619   -2.0695751276
+O       -0.6982020938    1.7316023721    0.4302409895
+H       -0.6323934579    1.4409212881   -0.5175167615
+H       -1.2341643433    2.5250486814    0.4377905503
+18   
+Iteration 60 Energy -30.49453685
+O        1.3880756664   -1.5556079668    0.5727349957
+H        0.6387305469   -1.4400905748    1.1864321122
+H        1.7806216316   -0.6689522908    0.4849772467
+O       -1.0894092057   -0.8339515268    1.4736363863
+H       -1.4868019524   -1.2605231661    0.7090637767
+H       -1.0286698738    0.1082566198    1.2481303786
+O        2.0014409591    1.1468869488    0.5139678746
+H        1.0757058221    1.4407477027    0.5941634487
+H        2.4503902202    1.4354761995    1.3094912147
+O       -0.2060073116    0.8390208988   -1.9876546126
+H        0.7443610296    0.9687055600   -2.0396754784
+H       -0.3371387075   -0.1305520848   -1.8826064813
+O       -0.2940926227   -1.7852889840   -1.4526101436
+H        0.3840528643   -1.7848990684   -0.7262586127
+H       -0.0198925001   -2.4574968769   -2.0764833817
+O       -0.7008803561    1.7340129877    0.4369177137
+H       -0.6333938692    1.4433035665   -0.5107544686
+H       -1.2311945803    2.5312904470    0.4429774164
+18   
+Iteration 61 Energy -30.49454725
+O        1.3825552828   -1.5516689004    0.5716425396
+H        0.6314698573   -1.4355186372    1.1831001117
+H        1.7707555395   -0.6639695777    0.4764694063
+O       -1.0985324067   -0.8360018658    1.4693350096
+H       -1.4915606599   -1.2620338713    0.7020633137
+H       -1.0388033043    0.1069175683    1.2465363076
+O        1.9980697700    1.1504780790    0.4896656179
+H        1.0752280774    1.4466916189    0.5896599794
+H        2.4657941476    1.4395751038    1.2741104561
+O       -0.1881140578    0.8363417325   -1.9700432111
+H        0.7642387106    0.9602950802   -1.9965239119
+H       -0.3277573500   -0.1326688624   -1.8719304113
+O       -0.2958643110   -1.7931993240   -1.4548195734
+H        0.3822577104   -1.7926368994   -0.7284873626
+H       -0.0179762007   -2.4600469453   -2.0828095123
+O       -0.7054662705    1.7371631532    0.4471874966
+H       -0.6341633559    1.4465270586   -0.5005859222
+H       -1.2362334180    2.5340938806    0.4518790517
+18   
+Iteration 62 Energy -30.49455944
+O        1.3776746826   -1.5495882853    0.5710635546
+H        0.6251042919   -1.4326144601    1.1806534795
+H        1.7602384704   -0.6606198559    0.4667148024
+O       -1.1082207986   -0.8396324381    1.4598311876
+H       -1.4919064532   -1.2634528712    0.6864778111
+H       -1.0493925264    0.1047900087    1.2427086232
+O        1.9923181412    1.1530433539    0.4558229747
+H        1.0744198073    1.4526007987    0.5834173170
+H        2.4869126089    1.4467562444    1.2218407381
+O       -0.1581752653    0.8367705360   -1.9476195257
+H        0.7959608383    0.9507755609   -1.9307517970
+H       -0.3117779645   -0.1307257793   -1.8590429648
+O       -0.3024372854   -1.7979155374   -1.4533750193
+H        0.3786412594   -1.8011044262   -0.7296642516
+H       -0.0285986157   -2.4624337840   -2.0855586941
+O       -0.7137764491    1.7410648068    0.4592387996
+H       -0.6346731918    1.4527860861   -0.4892735722
+H       -1.2564137893    2.5298384333    0.4639659223
+18   
+Iteration 63 Energy -30.49456882
+O        1.3784068475   -1.5499385611    0.5702318511
+H        0.6246731208   -1.4332793652    1.1786203482
+H        1.7572966412   -0.6598751007    0.4623280269
+O       -1.1097862247   -0.8422047840    1.4504047091
+H       -1.4860220553   -1.2633266223    0.6718930947
+H       -1.0523476814    0.1036542597    1.2384140337
+O        1.9868932434    1.1529828145    0.4370076978
+H        1.0728453635    1.4553199166    0.5818943687
+H        2.4987753009    1.4510011861    1.1898997690
+O       -0.1349930520    0.8405003267   -1.9357386112
+H        0.8193271353    0.9458124888   -1.8864010030
+H       -0.2999223152   -0.1252621898   -1.8538760931
+O       -0.3109115576   -1.7957234493   -1.4485717999
+H        0.3746881365   -1.8034625654   -0.7290765154
+H       -0.0485155510   -2.4651995801   -2.0803044607
+O       -0.7208642921    1.7426746133    0.4646321870
+H       -0.6344314550    1.4563716558   -0.4841853068
+H       -1.2792138439    2.5202933480    0.4692770893
+18   
+Iteration 64 Energy -30.49457653
+O        1.3822650207   -1.5550371509    0.5709733600
+H        0.6287163637   -1.4387530919    1.1797866163
+H        1.7603826166   -0.6646040530    0.4640339583
+O       -1.1051800825   -0.8436298635    1.4444167205
+H       -1.4779294584   -1.2613942554    0.6624795541
+H       -1.0487911007    0.1034516054    1.2368012285
+O        1.9825936921    1.1497159362    0.4315199477
+H        1.0702787656    1.4532701882    0.5833723916
+H        2.5026883335    1.4544447861    1.1760403021
+O       -0.1218648605    0.8472230449   -1.9346593806
+H        0.8321396502    0.9474869396   -1.8677647546
+H       -0.2931429440   -0.1172195067   -1.8553948792
+O       -0.3176719798   -1.7874214894   -1.4429747017
+H        0.3713713086   -1.8012000705   -0.7269273010
+H       -0.0687760925   -2.4648831807   -2.0715992408
+O       -0.7268673727    1.7422239227    0.4636374655
+H       -0.6339416375    1.4579789877   -0.4852100070
+H       -1.3003724615    2.5086856425    0.4679181058
+18   
+Iteration 65 Energy -30.49458016
+O        1.3843435794   -1.5596305983    0.5712509058
+H        0.6312679440   -1.4429529558    1.1805865681
+H        1.7630816106   -0.6693734865    0.4654978964
+O       -1.1011572786   -0.8435221707    1.4444157339
+H       -1.4746694131   -1.2591104249    0.6617250772
+H       -1.0462458214    0.1042086818    1.2392542311
+O        1.9791166271    1.1471166416    0.4304459480
+H        1.0670216426    1.4503519151    0.5847647883
+H        2.5021767382    1.4565283908    1.1709115469
+O       -0.1172598175    0.8507361391   -1.9352736014
+H        0.8366106003    0.9493042661   -1.8635908517
+H       -0.2902703877   -0.1133616290   -1.8574202385
+O       -0.3197293729   -1.7830570583   -1.4414882963
+H        0.3693815443   -1.7997297875   -0.7258659803
+H       -0.0746586163   -2.4628109695   -2.0691559709
+O       -0.7310589681    1.7420117160    0.4622783530
+H       -0.6346031725    1.4572861940   -0.4858566083
+H       -1.3074496778    2.5063435274    0.4639698841
+18   
+Iteration 66 Energy -30.49458299
+O        1.3846410652   -1.5639644485    0.5709599572
+H        0.6318921171   -1.4465990987    1.1805519629
+H        1.7638395188   -0.6740399161    0.4654167436
+O       -1.0981466517   -0.8434848397    1.4465897017
+H       -1.4742473824   -1.2569584198    0.6640156400
+H       -1.0454025814    0.1048344050    1.2438872172
+O        1.9748849709    1.1452596211    0.4270554243
+H        1.0630690929    1.4476304868    0.5853074975
+H        2.5019316291    1.4601358970    1.1623264713
+O       -0.1120857053    0.8528434895   -1.9334025767
+H        0.8415602339    0.9500992338   -1.8570167423
+H       -0.2864637459   -0.1111347270   -1.8579147793
+O       -0.3201565826   -1.7810677644   -1.4423633447
+H        0.3679131891   -1.7999396980   -0.7261818493
+H       -0.0754863404   -2.4607537686   -2.0703002846
+O       -0.7360317977    1.7422210633    0.4623313672
+H       -0.6356732299    1.4569171095   -0.4849759285
+H       -1.3101400388    2.5083397661    0.4601629080
+18   
+Iteration 67 Energy -30.49458512
+O        1.3844838148   -1.5662582572    0.5692087183
+H        0.6316354662   -1.4483590792    1.1786405532
+H        1.7641008484   -0.6766446398    0.4639870767
+O       -1.0954455525   -0.8434505850    1.4498536064
+H       -1.4751669623   -1.2563920084    0.6687106101
+H       -1.0454789865    0.1050965110    1.2480033245
+O        1.9713380421    1.1446707113    0.4261998878
+H        1.0594674143    1.4459749787    0.5864783391
+H        2.5004820983    1.4639062786    1.1580505251
+O       -0.1086294306    0.8534101385   -1.9315070981
+H        0.8449355789    0.9499170436   -1.8532864111
+H       -0.2838245055   -0.1105515144   -1.8579874977
+O       -0.3199286577   -1.7812114521   -1.4444884945
+H        0.3675241112   -1.8005551386   -0.7279857024
+H       -0.0750422877   -2.4608201993   -2.0724449232
+O       -0.7398919386    1.7423698295    0.4625144773
+H       -0.6366050964    1.4562864464   -0.4840684669
+H       -1.3080561956    2.5129493278    0.4565708607
+18   
+Iteration 68 Energy -30.49458673
+O        1.3838981164   -1.5675416631    0.5670868428
+H        0.6310396893   -1.4491262852    1.1765244126
+H        1.7636631370   -0.6781430327    0.4616800684
+O       -1.0938434349   -0.8440193257    1.4528195968
+H       -1.4767962427   -1.2575615552    0.6735440768
+H       -1.0463838052    0.1045167751    1.2507984729
+O        1.9686092788    1.1449607055    0.4251331690
+H        1.0566162444    1.4451749944    0.5867851680
+H        2.4994033293    1.4687739547    1.1537485746
+O       -0.1047566762    0.8533809456   -1.9291622597
+H        0.8485886166    0.9493133264   -1.8476173338
+H       -0.2809136375   -0.1105235859   -1.8571300288
+O       -0.3199243601   -1.7822621184   -1.4467770325
+H        0.3675979631   -1.8021717542   -0.7303801273
+H       -0.0754033331   -2.4615237533   -2.0752457565
+O       -0.7430000768    1.7426687202    0.4630562049
+H       -0.6376910552    1.4565246790   -0.4832863247
+H       -1.3048059925    2.5178973644    0.4548716620
+18   
+Iteration 69 Energy -30.49458774
+O        1.3844240141   -1.5667123270    0.5642318159
+H        0.6315793762   -1.4485561421    1.1738496757
+H        1.7643103181   -0.6772745276    0.4597669103
+O       -1.0921427314   -0.8445883939    1.4547190744
+H       -1.4777503859   -1.2598746658    0.6776909135
+H       -1.0463558836    0.1036023457    1.2510473567
+O        1.9678076759    1.1461367485    0.4285821473
+H        1.0550032796    1.4450646881    0.5880083703
+H        2.4967308616    1.4723284338    1.1574938429
+O       -0.1038491974    0.8527115143   -1.9292464703
+H        0.8494946105    0.9483051114   -1.8472202115
+H       -0.2805683817   -0.1110815543   -1.8574230639
+O       -0.3207073528   -1.7833405283   -1.4481451815
+H        0.3680101518   -1.8026831730   -0.7327522544
+H       -0.0781312243   -2.4638337876   -2.0760129701
+O       -0.7435983602    1.7424405261    0.4623073009
+H       -0.6380460019    1.4563812257   -0.4841043325
+H       -1.3003130078    2.5213128975    0.4536564619
+18   
+Iteration 70 Energy -30.49458825
+O        1.3845856573   -1.5662575823    0.5629480234
+H        0.6321038236   -1.4482810751    1.1730699190
+H        1.7642947617   -0.6767058916    0.4584648043
+O       -1.0922786393   -0.8456912241    1.4547931513
+H       -1.4784390499   -1.2620733557    0.6786600009
+H       -1.0469506925    0.1022963725    1.2501547569
+O        1.9674717228    1.1470300773    0.4281906291
+H        1.0544621329    1.4453180643    0.5877401103
+H        2.4967070077    1.4755495410    1.1558195711
+O       -0.1009912107    0.8528460074   -1.9285724880
+H        0.8520689047    0.9476103842   -1.8420526208
+H       -0.2789530990   -0.1107233598   -1.8572359338
+O       -0.3220586262   -1.7834660847   -1.4482850019
+H        0.3675836287   -1.8033650615   -0.7336717612
+H       -0.0814622976   -2.4646416491   -2.0761519443
+O       -0.7440840712    1.7421766047    0.4623556656
+H       -0.6386477902    1.4567804975   -0.4843947644
+H       -1.2995144021    2.5219361266    0.4546172680
+18   
+Iteration 71 Energy -30.49458852
+O        1.3853650603   -1.5652250030    0.5620252311
+H        0.6332002196   -1.4479348103    1.1726206749
+H        1.7652482858   -0.6755751476    0.4586743191
+O       -1.0919246819   -0.8463479022    1.4547849551
+H       -1.4786159674   -1.2635242783    0.6793790812
+H       -1.0463733557    0.1013923230    1.2490558482
+O        1.9682160583    1.1477315011    0.4308911236
+H        1.0545394148    1.4452220730    0.5883125586
+H        2.4954156210    1.4767790265    1.1597634523
+O       -0.1015432121    0.8529183879   -1.9302413585
+H        0.8515575184    0.9473510298   -1.8436472863
+H       -0.2798397588   -0.1105243932   -1.8585174800
+O       -0.3230772508   -1.7829085954   -1.4479363065
+H        0.3672782453   -1.8023944391   -0.7339711171
+H       -0.0840134769   -2.4654935817   -2.0748492793
+O       -0.7430682321    1.7412431930    0.4612609145
+H       -0.6383750401    1.4563439783   -0.4857469935
+H       -1.2980916868    2.5212850295    0.4545910483
+18   
+Iteration 72 Energy -30.49458871
+O        1.3854841683   -1.5648239927    0.5619602406
+H        0.6336812370   -1.4479315263    1.1729986481
+H        1.7654706885   -0.6751549116    0.4589882982
+O       -1.0924342800   -0.8471790262    1.4545944010
+H       -1.4789648484   -1.2644996094    0.6792065006
+H       -1.0466209554    0.1004980364    1.2485883384
+O        1.9683753019    1.1480367139    0.4303362064
+H        1.0545607229    1.4451069356    0.5880526344
+H        2.4957627965    1.4779253070    1.1586904284
+O       -0.1004114178    0.8534141114   -1.9306900325
+H        0.8525745995    0.9471591407   -1.8418815965
+H       -0.2794751517   -0.1098844324   -1.8592548130
+O       -0.3239795840   -1.7821251651   -1.4474600647
+H        0.3664441586   -1.8016068283   -0.7336202859
+H       -0.0852949334   -2.4651362232   -2.0740551699
+O       -0.7428668661    1.7403508895    0.4610581442
+H       -0.6383991894    1.4558851010   -0.4861076251
+H       -1.2980086862    2.5203038712    0.4550451328
+18   
+Iteration 73 Energy -30.49458886
+O        1.3853177287   -1.5645001395    0.5621559945
+H        0.6338587297   -1.4480331854    1.1736225484
+H        1.7655733907   -0.6748975567    0.4597293905
+O       -1.0929249258   -0.8479982138    1.4550383987
+H       -1.4795626997   -1.2653269850    0.6797109383
+H       -1.0469141121    0.0996220141    1.2488237397
+O        1.9685715842    1.1482113549    0.4299500126
+H        1.0545392819    1.4447299107    0.5877328813
+H        2.4958887255    1.4788200070    1.1580274776
+O       -0.1000755290    0.8538962725   -1.9315219532
+H        0.8528929033    0.9472498935   -1.8420204459
+H       -0.2795305221   -0.1093356567   -1.8601717858
+O       -0.3244147588   -1.7811956354   -1.4472073178
+H        0.3657269963   -1.8004049775   -0.7331755979
+H       -0.0852428940   -2.4643292973   -2.0734934245
+O       -0.7425899423    1.7391479915    0.4607616265
+H       -0.6381624979    1.4550912718   -0.4865033714
+H       -1.2970536975    2.5195913230    0.4549902741
diff --git a/examples/water6_ASE-XTB/output.2022-10-03/water6.log b/examples/water6_ASE-XTB/output.2022-10-03/water6.log
new file mode 100644
index 00000000..4dce5eb5
--- /dev/null
+++ b/examples/water6_ASE-XTB/output.2022-10-03/water6.log
@@ -0,0 +1,339 @@
+geometric-optimize called with the following command line:
+/Users/tks32/opt/miniconda3/envs/geometric-xtb/bin/geometric-optimize --ase-class=xtb.ase.calculator.XTB --ase-kwargs={"method":"GFN2-xTB"} --engine ase --hessian=first+last water6.xyz
+
+                                        [91m())))))))))))))))/[0m                     
+                                    [91m())))))))))))))))))))))))),[0m                
+                                [91m*)))))))))))))))))))))))))))))))))[0m             
+                        [94m#,[0m    [91m()))))))))/[0m                [91m.)))))))))),[0m          
+                      [94m#%%%%,[0m  [91m())))))[0m                        [91m.))))))))*[0m        
+                      [94m*%%%%%%,[0m  [91m))[0m              [93m..[0m              [91m,))))))).[0m      
+                        [94m*%%%%%%,[0m         [93m***************/.[0m        [91m.)))))))[0m     
+                [94m#%%/[0m      [94m(%%%%%%,[0m    [93m/*********************.[0m       [91m)))))))[0m    
+              [94m.%%%%%%#[0m      [94m*%%%%%%,[0m  [93m*******/,[0m     [93m**********,[0m      [91m.))))))[0m   
+                [94m.%%%%%%/[0m      [94m*%%%%%%,[0m  [93m**[0m              [93m********[0m      [91m.))))))[0m  
+          [94m##[0m      [94m.%%%%%%/[0m      [94m(%%%%%%,[0m                  [93m,******[0m      [91m/)))))[0m  
+        [94m%%%%%%[0m      [94m.%%%%%%#[0m      [94m*%%%%%%,[0m    [92m,/////.[0m       [93m******[0m      [91m))))))[0m 
+      [94m#%[0m      [94m%%[0m      [94m.%%%%%%/[0m      [94m*%%%%%%,[0m  [92m////////,[0m      [93m*****/[0m     [91m,)))))[0m 
+    [94m#%%[0m  [94m%%%[0m  [94m%%%#[0m      [94m.%%%%%%/[0m      [94m(%%%%%%,[0m  [92m///////.[0m     [93m/*****[0m      [91m))))).[0m
+  [94m#%%%%.[0m      [94m%%%%%#[0m      [94m/%%%%%%*[0m      [94m#%%%%%%[0m   [92m/////)[0m     [93m******[0m      [91m))))),[0m
+    [94m#%%%%##%[0m  [94m%%%#[0m      [94m.%%%%%%/[0m      [94m(%%%%%%,[0m  [92m///////.[0m     [93m/*****[0m      [91m))))).[0m
+      [94m##[0m     [94m%%%[0m      [94m.%%%%%%/[0m      [94m*%%%%%%,[0m  [92m////////.[0m      [93m*****/[0m     [91m,)))))[0m 
+        [94m#%%%%#[0m      [94m/%%%%%%/[0m      [94m(%%%%%%[0m      [92m/)/)//[0m       [93m******[0m      [91m))))))[0m 
+          [94m##[0m      [94m.%%%%%%/[0m      [94m(%%%%%%,[0m                  [93m*******[0m      [91m))))))[0m  
+                [94m.%%%%%%/[0m      [94m*%%%%%%,[0m  [93m**.[0m             [93m/*******[0m      [91m.))))))[0m  
+              [94m*%%%%%%/[0m      [94m(%%%%%%[0m   [93m********/*..,*/*********[0m       [91m*))))))[0m   
+                [94m#%%/[0m      [94m(%%%%%%,[0m    [93m*********************/[0m        [91m)))))))[0m    
+                        [94m*%%%%%%,[0m         [93m,**************/[0m         [91m,))))))/[0m     
+                      [94m(%%%%%%[0m   [91m()[0m                              [91m))))))))[0m       
+                      [94m#%%%%,[0m  [91m())))))[0m                        [91m,)))))))),[0m        
+                        [94m#,[0m    [91m())))))))))[0m                [91m,)))))))))).[0m          
+                                 [91m()))))))))))))))))))))))))))))))/[0m             
+                                    [91m())))))))))))))))))))))))).[0m                
+                                         [91m())))))))))))))),[0m                     
+
+-=# [1;94m geomeTRIC started. Version: 0.9.7.2+273.g8d38de8.dirty [0m #=-
+Current date and time: 2022-10-03 07:59:41
+Backed up existing log file: water6.log -> water6_2.log
+ Hessian will be computed for both first and last step.
+ASE-Calculator engine selected. 
+   ASE  calculator:xtb.ase.calculator.XTB
+   ASE calc kwargs:{"method":"GFN2-xTB"}
+Bonds will be generated from interatomic distances less than 1.20 times sum of covalent radii
+54 internal coordinates being used (instead of 54 Cartesians)
+Internal coordinate system (atoms numbered from 1):
+Distance 1-2
+Distance 1-3
+Distance 4-5
+Distance 4-6
+Distance 7-8
+Distance 7-9
+Distance 10-11
+Distance 10-12
+Distance 13-14
+Distance 13-15
+Distance 16-17
+Distance 16-18
+Angle 2-1-3
+Angle 5-4-6
+Angle 8-7-9
+Angle 11-10-12
+Angle 14-13-15
+Angle 17-16-18
+Translation-X 1-3
+Translation-X 4-6
+Translation-X 7-9
+Translation-X 10-12
+Translation-X 13-15
+Translation-X 16-18
+Translation-Y 1-3
+Translation-Y 4-6
+Translation-Y 7-9
+Translation-Y 10-12
+Translation-Y 13-15
+Translation-Y 16-18
+Translation-Z 1-3
+Translation-Z 4-6
+Translation-Z 7-9
+Translation-Z 10-12
+Translation-Z 13-15
+Translation-Z 16-18
+Rotation-A 1-3
+Rotation-A 4-6
+Rotation-A 7-9
+Rotation-A 10-12
+Rotation-A 13-15
+Rotation-A 16-18
+Rotation-B 1-3
+Rotation-B 4-6
+Rotation-B 7-9
+Rotation-B 10-12
+Rotation-B 13-15
+Rotation-B 16-18
+Rotation-C 1-3
+Rotation-C 4-6
+Rotation-C 7-9
+Rotation-C 10-12
+Rotation-C 13-15
+Rotation-C 16-18
+<class 'geometric.internal.Distance'> : 12
+<class 'geometric.internal.Angle'> : 6
+<class 'geometric.internal.TranslationX'> : 6
+<class 'geometric.internal.TranslationY'> : 6
+<class 'geometric.internal.TranslationZ'> : 6
+<class 'geometric.internal.RotationA'> : 6
+<class 'geometric.internal.RotationB'> : 6
+<class 'geometric.internal.RotationC'> : 6
+> ===== Optimization Info: ====
+> Job type: Energy minimization
+> Maximum number of optimization cycles: 300
+> Initial / maximum trust radius (Angstrom): 0.100 / 0.300
+> Convergence Criteria:
+> Will converge when all 5 criteria are reached:
+>  |Delta-E| < 1.00e-06
+>  RMS-Grad  < 3.00e-04
+>  Max-Grad  < 4.50e-04
+>  RMS-Disp  < 1.20e-03
+>  Max-Disp  < 1.80e-03
+> === End Optimization Info ===
+Valid Hessian data not found, calculating from scratch.
+Calculating Cartesian Hessian using finite difference on Cartesian gradients (108 grads total)
+0 / 108 gradient calculations complete
+10 / 108 gradient calculations complete
+20 / 108 gradient calculations complete
+30 / 108 gradient calculations complete
+40 / 108 gradient calculations complete
+50 / 108 gradient calculations complete
+60 / 108 gradient calculations complete
+70 / 108 gradient calculations complete
+80 / 108 gradient calculations complete
+90 / 108 gradient calculations complete
+100 / 108 gradient calculations complete
+108 / 108 gradient calculations complete
+>> Initial Cartesian Hessian Eigenvalues
+Hessian Eigenvalues: -9.85262e-03 -8.11655e-03 -4.85278e-03 ... 1.07815e+00 1.07919e+00 1.07965e+00
+
+== Summary of harmonic free energy analysis ==
+Note: Rotational symmetry is set to 1 regardless of true symmetry
+14 Imaginary Frequencies (cm^-1): 447.797i 377.978i 311.435i 306.225i 294.901i 269.297i 216.669i 203.458i 178.074i 167.836i 95.510i 92.092i 71.872i 47.662i
+Note: Free energy does not include contribution from imaginary mode(s)
+
+Free energy contributions calculated at @ 300.00 K:
+Zero-point vibrational energy:                                   82.0046 kcal/mol 
+H   (Trans + Rot + Vib = Tot):   1.4904 +   0.8942 +   5.2115 =   7.5962 kcal/mol 
+S   (Trans + Rot + Vib = Tot):  40.0068 +  29.6318 +  34.6103 = 104.2489 cal/mol/K
+TS  (Trans + Rot + Vib = Tot):  12.0021 +   8.8895 +  10.3831 =  31.2747 kcal/mol 
+
+Ground State Electronic Energy    : E0                        =   -30.43748291 au (    -19099.8089 kcal/mol)
+Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V       =     0.09294856 au (        58.3261 kcal/mol)
+Gibbs Free Energy (Harmonic)      : E0 + ZPVE + [H-TS]_T,R,V  =   -30.34453435 au (    -19041.4828 kcal/mol)
+
+Vibrational analysis written to water6.vdata_first
+Step    0 : Gradient = 9.747e-03/1.676e-02 (rms/max) Energy = -30.4374829119
+Hessian Eigenvalues: -1.14463e-02 -9.59070e-03 -7.12356e-03 ... 5.00522e-01 5.01920e-01 5.02694e-01
+Step    1 : Displace = [0m1.078e-01[0m/[0m2.502e-01[0m (rms/max) Trust = 1.000e-01 (=) Grad = [0m4.006e-03[0m/[0m8.628e-03[0m (rms/max) E (change) = -30.4524780490 ([0m-1.500e-02[0m) Quality = [0m0.955[0m
+Eigenvalues below 1.0000e-05 (-2.2548e-02) - returning guess
+Hessian Eigenvalues: 5.00000e-02 5.00000e-02 5.00000e-02 ... 5.60803e-01 5.60807e-01 5.60816e-01
+Step    2 : Displace = [0m6.118e-02[0m/[0m1.224e-01[0m (rms/max) Trust = 1.414e-01 ([92m+[0m) Grad = [0m3.367e-03[0m/[0m8.684e-03[0m (rms/max) E (change) = -30.4567398841 ([0m-4.262e-03[0m) Quality = [0m1.483[0m
+Hessian Eigenvalues: 1.58937e-02 5.00000e-02 5.00000e-02 ... 5.60806e-01 5.60815e-01 5.62800e-01
+Step    3 : Displace = [0m1.153e-01[0m/[0m2.532e-01[0m (rms/max) Trust = 2.000e-01 ([92m+[0m) Grad = [0m2.841e-03[0m/[0m5.547e-03[0m (rms/max) E (change) = -30.4612837568 ([0m-4.544e-03[0m) Quality = [0m1.214[0m
+Hessian Eigenvalues: 1.00954e-02 5.00000e-02 5.00000e-02 ... 5.60813e-01 5.62293e-01 5.66086e-01
+Step    4 : Displace = [0m7.783e-02[0m/[0m1.978e-01[0m (rms/max) Trust = 2.828e-01 ([92m+[0m) Grad = [0m2.917e-03[0m/[0m6.015e-03[0m (rms/max) E (change) = -30.4639511075 ([0m-2.667e-03[0m) Quality = [0m1.668[0m
+Hessian Eigenvalues: 4.32916e-03 4.72977e-02 5.00000e-02 ... 5.60813e-01 5.61669e-01 5.67610e-01
+Step    5 : Displace = [0m2.126e-01[0m/[0m5.084e-01[0m (rms/max) Trust = 3.000e-01 ([92m+[0m) Grad = [0m3.284e-03[0m/[0m6.634e-03[0m (rms/max) E (change) = -30.4675580830 ([0m-3.607e-03[0m) Quality = [0m0.841[0m
+Hessian Eigenvalues: 6.63466e-03 4.05344e-02 5.00000e-02 ... 5.61089e-01 5.61936e-01 5.67849e-01
+Step    6 : Displace = [0m6.729e-02[0m/[0m1.225e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m2.284e-03[0m/[0m3.552e-03[0m (rms/max) E (change) = -30.4701209373 ([0m-2.563e-03[0m) Quality = [0m1.332[0m
+Hessian Eigenvalues: 1.00102e-02 1.79682e-02 4.87787e-02 ... 5.61375e-01 5.61895e-01 5.64491e-01
+Step    7 : Displace = [0m9.542e-02[0m/[0m1.538e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m2.781e-03[0m/[0m4.695e-03[0m (rms/max) E (change) = -30.4731004468 ([0m-2.980e-03[0m) Quality = [0m1.414[0m
+Hessian Eigenvalues: 5.72565e-03 1.44721e-02 4.87206e-02 ... 5.61355e-01 5.61899e-01 5.68702e-01
+Step    8 : Displace = [0m1.432e-01[0m/[0m2.288e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m3.485e-03[0m/[0m6.051e-03[0m (rms/max) E (change) = -30.4766674937 ([0m-3.567e-03[0m) Quality = [0m1.519[0m
+Hessian Eigenvalues: 2.79539e-03 1.38625e-02 4.74945e-02 ... 5.61551e-01 5.63623e-01 5.71640e-01
+Step    9 : Displace = [0m2.416e-01[0m/[0m4.018e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m6.458e-03[0m/[0m1.119e-02[0m (rms/max) E (change) = -30.4777640879 ([0m-1.097e-03[0m) Quality = [0m0.311[0m
+Hessian Eigenvalues: 7.06258e-03 1.41909e-02 4.47123e-02 ... 5.61912e-01 5.64783e-01 5.72274e-01
+Step   10 : Displace = [0m1.349e-01[0m/[0m2.248e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m2.711e-03[0m/[0m4.868e-03[0m (rms/max) E (change) = -30.4811321626 ([0m-3.368e-03[0m) Quality = [0m0.758[0m
+Hessian Eigenvalues: 9.63985e-03 1.49593e-02 3.63670e-02 ... 5.61593e-01 5.63007e-01 5.65282e-01
+Step   11 : Displace = [0m4.725e-02[0m/[0m1.139e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.524e-03[0m/[0m2.919e-03[0m (rms/max) E (change) = -30.4828727891 ([0m-1.741e-03[0m) Quality = [0m1.707[0m
+Hessian Eigenvalues: 4.92749e-03 1.25022e-02 2.43699e-02 ... 5.61861e-01 5.64487e-01 5.76206e-01
+Step   12 : Displace = [0m1.561e-01[0m/[0m3.431e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m2.869e-03[0m/[0m5.785e-03[0m (rms/max) E (change) = -30.4832611193 ([0m-3.883e-04[0m) Quality = [0m0.164[0m
+Hessian Eigenvalues: 9.90921e-03 1.28715e-02 2.22065e-02 ... 5.62161e-01 5.64515e-01 5.77613e-01
+Step   13 : Displace = [0m8.519e-02[0m/[0m1.497e-01[0m (rms/max) Trust = 7.804e-02 ([91m-[0m) Grad = [0m1.585e-03[0m/[0m3.246e-03[0m (rms/max) E (change) = -30.4846934600 ([0m-1.432e-03[0m) Quality = [0m0.688[0m
+Hessian Eigenvalues: 1.10335e-02 1.33315e-02 2.20501e-02 ... 5.62017e-01 5.64475e-01 5.74666e-01
+Step   14 : Displace = [0m1.923e-02[0m/[0m4.058e-02[0m (rms/max) Trust = 7.804e-02 (=) Grad = [0m8.353e-04[0m/[0m1.709e-03[0m (rms/max) E (change) = -30.4850137362 ([0m-3.203e-04[0m) Quality = [0m1.541[0m
+Hessian Eigenvalues: 6.67328e-03 1.24352e-02 2.18672e-02 ... 5.64155e-01 5.67837e-01 5.75384e-01
+Step   15 : Displace = [0m5.330e-02[0m/[0m1.285e-01[0m (rms/max) Trust = 1.104e-01 ([92m+[0m) Grad = [0m8.079e-04[0m/[0m1.874e-03[0m (rms/max) E (change) = -30.4853663924 ([0m-3.527e-04[0m) Quality = [0m1.056[0m
+Hessian Eigenvalues: 6.38243e-03 1.21512e-02 2.11312e-02 ... 5.64106e-01 5.67993e-01 5.78011e-01
+Step   16 : Displace = [0m1.980e-02[0m/[0m4.142e-02[0m (rms/max) Trust = 1.561e-01 ([92m+[0m) Grad = [0m8.717e-04[0m/[0m2.125e-03[0m (rms/max) E (change) = -30.4855877547 ([0m-2.214e-04[0m) Quality = [0m1.707[0m
+Hessian Eigenvalues: 3.58254e-03 1.16272e-02 1.59073e-02 ... 5.64108e-01 5.68230e-01 5.79053e-01
+Step   17 : Displace = [0m7.615e-02[0m/[0m1.531e-01[0m (rms/max) Trust = 2.207e-01 ([92m+[0m) Grad = [0m1.319e-03[0m/[0m2.434e-03[0m (rms/max) E (change) = -30.4860481768 ([0m-4.604e-04[0m) Quality = [0m1.095[0m
+Hessian Eigenvalues: 3.67475e-03 1.13929e-02 1.48092e-02 ... 5.67652e-01 5.68967e-01 5.76707e-01
+Step   18 : Displace = [0m1.910e-02[0m/[0m3.815e-02[0m (rms/max) Trust = 3.000e-01 ([92m+[0m) Grad = [0m9.005e-04[0m/[0m1.501e-03[0m (rms/max) E (change) = -30.4862252353 ([0m-1.771e-04[0m) Quality = [0m1.468[0m
+Hessian Eigenvalues: 2.69362e-03 1.20576e-02 1.68161e-02 ... 5.64018e-01 5.68815e-01 5.78379e-01
+Step   19 : Displace = [0m4.576e-02[0m/[0m1.009e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m6.458e-04[0m/[0m1.447e-03[0m (rms/max) E (change) = -30.4864567461 ([0m-2.315e-04[0m) Quality = [0m1.342[0m
+Hessian Eigenvalues: 2.13123e-03 1.15650e-02 1.65586e-02 ... 5.64632e-01 5.68782e-01 5.83210e-01
+Step   20 : Displace = [0m3.443e-02[0m/[0m7.920e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m7.219e-04[0m/[0m1.490e-03[0m (rms/max) E (change) = -30.4866028411 ([0m-1.461e-04[0m) Quality = [0m1.446[0m
+Hessian Eigenvalues: 1.63928e-03 1.01751e-02 1.57651e-02 ... 5.64420e-01 5.70621e-01 5.78797e-01
+Step   21 : Displace = [0m3.828e-02[0m/[0m9.168e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m7.344e-04[0m/[0m1.536e-03[0m (rms/max) E (change) = -30.4867420143 ([0m-1.392e-04[0m) Quality = [0m1.408[0m
+Hessian Eigenvalues: 1.38708e-03 9.54861e-03 1.42164e-02 ... 5.64681e-01 5.68536e-01 5.80004e-01
+Step   22 : Displace = [0m3.530e-02[0m/[0m8.983e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m5.484e-04[0m/[0m1.120e-03[0m (rms/max) E (change) = -30.4868647504 ([0m-1.227e-04[0m) Quality = [0m1.433[0m
+Hessian Eigenvalues: 1.15071e-03 7.18265e-03 1.41227e-02 ... 5.66141e-01 5.67547e-01 5.83471e-01
+Step   23 : Displace = [0m4.083e-02[0m/[0m1.041e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m5.795e-04[0m/[0m1.021e-03[0m (rms/max) E (change) = -30.4870065143 ([0m-1.418e-04[0m) Quality = [0m1.518[0m
+Hessian Eigenvalues: 8.38989e-04 5.07779e-03 1.35028e-02 ... 5.65792e-01 5.68034e-01 5.84423e-01
+Step   24 : Displace = [0m6.871e-02[0m/[0m1.773e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.012e-03[0m/[0m1.781e-03[0m (rms/max) E (change) = -30.4872322964 ([0m-2.258e-04[0m) Quality = [0m1.493[0m
+Hessian Eigenvalues: 6.89692e-04 3.43340e-03 1.35727e-02 ... 5.66770e-01 5.72216e-01 5.81815e-01
+Step   25 : Displace = [0m9.551e-02[0m/[0m2.255e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.439e-03[0m/[0m3.200e-03[0m (rms/max) E (change) = -30.4875048339 ([0m-2.725e-04[0m) Quality = [0m1.192[0m
+Hessian Eigenvalues: 9.10857e-04 2.92478e-03 1.33475e-02 ... 5.64876e-01 5.69454e-01 5.80742e-01
+Step   26 : Displace = [0m3.404e-02[0m/[0m4.838e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.003e-03[0m/[0m1.900e-03[0m (rms/max) E (change) = -30.4877379535 ([0m-2.331e-04[0m) Quality = [0m1.445[0m
+Hessian Eigenvalues: 7.76966e-04 4.36035e-03 1.03334e-02 ... 5.65899e-01 5.67843e-01 5.80722e-01
+Step   27 : Displace = [0m9.207e-02[0m/[0m2.113e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.355e-03[0m/[0m2.435e-03[0m (rms/max) E (change) = -30.4879144984 ([0m-1.765e-04[0m) Quality = [0m0.511[0m
+Hessian Eigenvalues: 1.36284e-03 4.27582e-03 9.08192e-03 ... 5.66853e-01 5.67800e-01 5.83163e-01
+Step   28 : Displace = [0m5.426e-02[0m/[0m1.458e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.291e-03[0m/[0m2.645e-03[0m (rms/max) E (change) = -30.4881576889 ([0m-2.432e-04[0m) Quality = [0m0.868[0m
+Hessian Eigenvalues: 1.92311e-03 4.37210e-03 9.55285e-03 ... 5.67375e-01 5.68610e-01 5.79788e-01
+Step   29 : Displace = [0m3.142e-02[0m/[0m6.446e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m8.609e-04[0m/[0m1.578e-03[0m (rms/max) E (change) = -30.4883481122 ([0m-1.904e-04[0m) Quality = [0m1.543[0m
+Hessian Eigenvalues: 1.05494e-03 4.39345e-03 1.23453e-02 ... 5.67345e-01 5.68282e-01 5.80118e-01
+Step   30 : Displace = [0m1.019e-01[0m/[0m2.067e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.205e-03[0m/[0m2.426e-03[0m (rms/max) E (change) = -30.4888071644 ([0m-4.591e-04[0m) Quality = [0m1.518[0m
+Hessian Eigenvalues: 5.93727e-04 4.47345e-03 8.83756e-03 ... 5.67655e-01 5.74928e-01 5.82789e-01
+Step   31 : Displace = [0m1.621e-01[0m/[0m2.965e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m2.434e-03[0m/[0m5.488e-03[0m (rms/max) E (change) = -30.4890728901 ([0m-2.657e-04[0m) Quality = [0m0.630[0m
+Hessian Eigenvalues: 1.39114e-03 4.46336e-03 6.79309e-03 ... 5.67630e-01 5.76875e-01 5.82249e-01
+Step   32 : Displace = [0m6.691e-02[0m/[0m1.467e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.628e-03[0m/[0m3.771e-03[0m (rms/max) E (change) = -30.4894953058 ([0m-4.224e-04[0m) Quality = [0m1.083[0m
+Hessian Eigenvalues: 1.94510e-03 4.46035e-03 6.94213e-03 ... 5.67483e-01 5.78729e-01 5.81351e-01
+Step   33 : Displace = [0m2.509e-02[0m/[0m4.385e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m9.632e-04[0m/[0m2.360e-03[0m (rms/max) E (change) = -30.4899037028 ([0m-4.084e-04[0m) Quality = [0m1.603[0m
+Hessian Eigenvalues: 1.46991e-03 4.44008e-03 5.89334e-03 ... 5.67746e-01 5.80248e-01 5.90897e-01
+Step   34 : Displace = [0m1.103e-01[0m/[0m1.779e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.938e-03[0m/[0m3.174e-03[0m (rms/max) E (change) = -30.4904093038 ([0m-5.056e-04[0m) Quality = [0m0.825[0m
+Hessian Eigenvalues: 2.30195e-03 3.97533e-03 6.16824e-03 ... 5.67752e-01 5.79990e-01 5.94999e-01
+Step   35 : Displace = [0m4.777e-02[0m/[0m7.395e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.645e-03[0m/[0m3.278e-03[0m (rms/max) E (change) = -30.4907966385 ([0m-3.873e-04[0m) Quality = [0m1.309[0m
+Hessian Eigenvalues: 2.72314e-03 3.62029e-03 6.61983e-03 ... 5.67773e-01 5.76338e-01 5.80547e-01
+Step   36 : Displace = [0m4.504e-02[0m/[0m6.742e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m9.466e-04[0m/[0m1.852e-03[0m (rms/max) E (change) = -30.4912247744 ([0m-4.281e-04[0m) Quality = [0m1.475[0m
+Hessian Eigenvalues: 2.52325e-03 2.99337e-03 5.78273e-03 ... 5.67773e-01 5.80109e-01 5.90079e-01
+Step   37 : Displace = [0m6.228e-02[0m/[0m1.045e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m9.575e-04[0m/[0m1.564e-03[0m (rms/max) E (change) = -30.4915362765 ([0m-3.115e-04[0m) Quality = [0m1.238[0m
+Hessian Eigenvalues: 2.19405e-03 3.70459e-03 5.29125e-03 ... 5.67822e-01 5.80015e-01 5.96154e-01
+Step   38 : Displace = [0m3.668e-02[0m/[0m6.260e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.262e-03[0m/[0m2.149e-03[0m (rms/max) E (change) = -30.4917576428 ([0m-2.214e-04[0m) Quality = [0m1.595[0m
+Hessian Eigenvalues: 1.62538e-03 3.70015e-03 4.24915e-03 ... 5.68318e-01 5.78919e-01 5.83269e-01
+Step   39 : Displace = [0m9.158e-02[0m/[0m1.490e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.821e-03[0m/[0m3.532e-03[0m (rms/max) E (change) = -30.4921154876 ([0m-3.578e-04[0m) Quality = [0m1.049[0m
+Hessian Eigenvalues: 2.04384e-03 3.49962e-03 4.62602e-03 ... 5.70018e-01 5.74267e-01 5.80560e-01
+Step   40 : Displace = [0m4.093e-02[0m/[0m6.814e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.385e-03[0m/[0m2.679e-03[0m (rms/max) E (change) = -30.4923377365 ([0m-2.222e-04[0m) Quality = [0m1.209[0m
+Hessian Eigenvalues: 2.02625e-03 3.24850e-03 7.29030e-03 ... 5.67544e-01 5.77089e-01 5.81230e-01
+Step   41 : Displace = [0m3.494e-02[0m/[0m7.814e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m7.130e-04[0m/[0m1.308e-03[0m (rms/max) E (change) = -30.4925594904 ([0m-2.218e-04[0m) Quality = [0m1.186[0m
+Hessian Eigenvalues: 1.76652e-03 3.50766e-03 6.62788e-03 ... 5.68028e-01 5.77405e-01 5.83576e-01
+Step   42 : Displace = [0m4.353e-02[0m/[0m8.761e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m9.075e-04[0m/[0m1.795e-03[0m (rms/max) E (change) = -30.4927295646 ([0m-1.701e-04[0m) Quality = [0m1.482[0m
+Hessian Eigenvalues: 1.12471e-03 3.54082e-03 5.64103e-03 ... 5.69196e-01 5.76370e-01 5.82478e-01
+Step   43 : Displace = [0m8.830e-02[0m/[0m1.950e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.630e-03[0m/[0m3.643e-03[0m (rms/max) E (change) = -30.4930297584 ([0m-3.002e-04[0m) Quality = [0m1.340[0m
+Hessian Eigenvalues: 1.06483e-03 3.56744e-03 5.14723e-03 ... 5.68985e-01 5.80506e-01 5.95314e-01
+Step   44 : Displace = [0m5.763e-02[0m/[0m1.193e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.785e-03[0m/[0m4.068e-03[0m (rms/max) E (change) = -30.4932740192 ([0m-2.443e-04[0m) Quality = [0m1.342[0m
+Hessian Eigenvalues: 1.19606e-03 3.56487e-03 5.19439e-03 ... 5.69488e-01 5.78957e-01 5.86481e-01
+Step   45 : Displace = [0m3.900e-02[0m/[0m8.707e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.058e-03[0m/[0m2.099e-03[0m (rms/max) E (change) = -30.4935653741 ([0m-2.914e-04[0m) Quality = [0m1.402[0m
+Hessian Eigenvalues: 1.19188e-03 3.60439e-03 4.71671e-03 ... 5.69554e-01 5.78419e-01 5.82816e-01
+Step   46 : Displace = [0m3.451e-02[0m/[0m6.043e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m7.814e-04[0m/[0m1.467e-03[0m (rms/max) E (change) = -30.4937760033 ([0m-2.106e-04[0m) Quality = [0m1.345[0m
+Hessian Eigenvalues: 1.27060e-03 3.58847e-03 3.96015e-03 ... 5.68373e-01 5.80153e-01 5.90195e-01
+Step   47 : Displace = [0m3.301e-02[0m/[0m7.610e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m9.798e-04[0m/[0m2.507e-03[0m (rms/max) E (change) = -30.4939045570 ([0m-1.286e-04[0m) Quality = [0m1.210[0m
+Hessian Eigenvalues: 1.38207e-03 3.10387e-03 3.97321e-03 ... 5.67991e-01 5.80118e-01 5.92454e-01
+Step   48 : Displace = [0m5.696e-02[0m/[0m1.231e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m1.214e-03[0m/[0m2.443e-03[0m (rms/max) E (change) = -30.4939507081 ([0m-4.615e-05[0m) Quality = [0m0.330[0m
+Hessian Eigenvalues: 2.12138e-03 2.73056e-03 4.43385e-03 ... 5.70045e-01 5.79896e-01 5.84922e-01
+Step   49 : Displace = [0m3.322e-02[0m/[0m6.561e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m8.004e-04[0m/[0m1.626e-03[0m (rms/max) E (change) = -30.4941010212 ([0m-1.503e-04[0m) Quality = [0m1.044[0m
+Hessian Eigenvalues: 2.27841e-03 2.79927e-03 4.27536e-03 ... 5.68284e-01 5.79979e-01 5.80951e-01
+Step   50 : Displace = [0m1.612e-02[0m/[0m3.316e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m4.497e-04[0m/[0m9.066e-04[0m (rms/max) E (change) = -30.4941790619 ([0m-7.804e-05[0m) Quality = [0m1.416[0m
+Hessian Eigenvalues: 1.80635e-03 2.79830e-03 4.14452e-03 ... 5.67951e-01 5.79516e-01 5.84566e-01
+Step   51 : Displace = [0m3.852e-02[0m/[0m9.395e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m7.326e-04[0m/[0m1.255e-03[0m (rms/max) E (change) = -30.4942894679 ([0m-1.104e-04[0m) Quality = [0m1.449[0m
+Hessian Eigenvalues: 1.16002e-03 2.79589e-03 4.10082e-03 ... 5.69443e-01 5.79512e-01 6.04213e-01
+Step   52 : Displace = [0m4.950e-02[0m/[0m1.269e-01[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m8.030e-04[0m/[0m1.637e-03[0m (rms/max) E (change) = -30.4943822892 ([0m-9.282e-05[0m) Quality = [0m1.376[0m
+Hessian Eigenvalues: 9.88917e-04 2.79226e-03 4.00369e-03 ... 5.68369e-01 5.79451e-01 5.91486e-01
+Step   53 : Displace = [0m3.229e-02[0m/[0m7.986e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m4.592e-04[0m/[0m9.802e-04[0m (rms/max) E (change) = -30.4944392652 ([0m-5.698e-05[0m) Quality = [0m1.365[0m
+Hessian Eigenvalues: 8.97224e-04 2.77677e-03 3.95501e-03 ... 5.68518e-01 5.77098e-01 5.79874e-01
+Step   54 : Displace = [0m2.182e-02[0m/[0m5.242e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m2.179e-04[0m/[92m3.917e-04[0m (rms/max) E (change) = -30.4944746909 ([0m-3.543e-05[0m) Quality = [0m1.346[0m
+Hessian Eigenvalues: 1.05315e-03 2.69441e-03 3.65575e-03 ... 5.69852e-01 5.79371e-01 5.89604e-01
+Step   55 : Displace = [0m1.148e-02[0m/[0m3.311e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m3.847e-04[0m/[0m7.427e-04[0m (rms/max) E (change) = -30.4944972280 ([0m-2.254e-05[0m) Quality = [0m1.294[0m
+Hessian Eigenvalues: 1.05563e-03 2.62673e-03 3.83325e-03 ... 5.69451e-01 5.79568e-01 6.02911e-01
+Step   56 : Displace = [0m8.270e-03[0m/[0m1.663e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [0m3.107e-04[0m/[0m6.322e-04[0m (rms/max) E (change) = -30.4945112881 ([0m-1.406e-05[0m) Quality = [0m1.274[0m
+Hessian Eigenvalues: 1.07727e-03 2.41805e-03 3.57679e-03 ... 5.67964e-01 5.79060e-01 5.80960e-01
+Step   57 : Displace = [0m8.022e-03[0m/[0m1.527e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m1.236e-04[0m/[92m2.567e-04[0m (rms/max) E (change) = -30.4945187484 ([0m-7.460e-06[0m) Quality = [0m1.355[0m
+Hessian Eigenvalues: 1.11990e-03 2.35120e-03 3.88043e-03 ... 5.69529e-01 5.75708e-01 5.81030e-01
+Step   58 : Displace = [0m4.667e-03[0m/[0m9.509e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m1.358e-04[0m/[92m2.448e-04[0m (rms/max) E (change) = -30.4945237186 ([0m-4.970e-06[0m) Quality = [0m1.465[0m
+Hessian Eigenvalues: 1.13568e-03 2.30200e-03 3.75340e-03 ... 5.70523e-01 5.79787e-01 6.22704e-01
+Step   59 : Displace = [0m6.561e-03[0m/[0m1.560e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m2.491e-04[0m/[0m5.240e-04[0m (rms/max) E (change) = -30.4945294641 ([0m-5.746e-06[0m) Quality = [0m1.522[0m
+Hessian Eigenvalues: 1.07465e-03 2.17981e-03 3.01857e-03 ... 5.70146e-01 5.80514e-01 6.37738e-01
+Step   60 : Displace = [0m1.217e-02[0m/[0m2.935e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m2.945e-04[0m/[0m6.681e-04[0m (rms/max) E (change) = -30.4945375552 ([0m-8.091e-06[0m) Quality = [0m1.502[0m
+Hessian Eigenvalues: 8.48144e-04 1.89664e-03 2.57305e-03 ... 5.69331e-01 5.80962e-01 6.06453e-01
+Step   61 : Displace = [0m1.837e-02[0m/[0m4.771e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m2.425e-04[0m/[0m5.568e-04[0m (rms/max) E (change) = -30.4945478050 ([0m-1.025e-05[0m) Quality = [0m1.506[0m
+Hessian Eigenvalues: 5.65337e-04 1.70319e-03 2.56236e-03 ... 5.69800e-01 5.80904e-01 5.81822e-01
+Step   62 : Displace = [0m2.619e-02[0m/[0m6.801e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m1.610e-04[0m/[92m3.177e-04[0m (rms/max) E (change) = -30.4945596423 ([0m-1.184e-05[0m) Quality = [0m1.392[0m
+Hessian Eigenvalues: 4.89107e-04 1.61452e-03 2.57533e-03 ... 5.70450e-01 5.78639e-01 5.82389e-01
+Step   63 : Displace = [0m1.991e-02[0m/[0m5.102e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m1.917e-04[0m/[92m3.444e-04[0m (rms/max) E (change) = -30.4945693314 ([0m-9.689e-06[0m) Quality = [0m1.415[0m
+Hessian Eigenvalues: 5.48162e-04 1.59144e-03 2.40423e-03 ... 5.69856e-01 5.81141e-01 5.89981e-01
+Step   64 : Displace = [0m1.198e-02[0m/[0m2.333e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m2.034e-04[0m/[92m4.452e-04[0m (rms/max) E (change) = -30.4945774469 ([0m-8.116e-06[0m) Quality = [0m1.323[0m
+Hessian Eigenvalues: 5.64529e-04 1.57926e-03 2.26013e-03 ... 5.68497e-01 5.81476e-01 5.86546e-01
+Step   65 : Displace = [0m5.737e-03[0m/[0m1.025e-02[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m1.234e-04[0m/[92m2.975e-04[0m (rms/max) E (change) = -30.4945809737 ([0m-3.527e-06[0m) Quality = [0m1.361[0m
+Hessian Eigenvalues: 5.58362e-04 1.56693e-03 2.49026e-03 ... 5.67195e-01 5.77515e-01 5.82940e-01
+Step   66 : Displace = [0m3.718e-03[0m/[0m6.739e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m6.075e-05[0m/[92m9.816e-05[0m (rms/max) E (change) = -30.4945831428 ([0m-2.169e-06[0m) Quality = [0m1.462[0m
+Hessian Eigenvalues: 5.58277e-04 1.56608e-03 2.50536e-03 ... 5.68175e-01 5.79147e-01 5.90873e-01
+Step   67 : Displace = [0m3.725e-03[0m/[0m6.391e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m9.992e-05[0m/[92m1.982e-04[0m (rms/max) E (change) = -30.4945851764 ([0m-2.034e-06[0m) Quality = [0m1.432[0m
+Hessian Eigenvalues: 5.58581e-04 1.55583e-03 2.31036e-03 ... 5.69849e-01 5.82150e-01 6.05730e-01
+Step   68 : Displace = [0m3.675e-03[0m/[0m6.389e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m1.139e-04[0m/[92m2.735e-04[0m (rms/max) E (change) = -30.4945868159 ([0m-1.640e-06[0m) Quality = [0m1.409[0m
+Hessian Eigenvalues: 5.57401e-04 1.57465e-03 2.11527e-03 ... 5.68886e-01 5.84404e-01 5.88190e-01
+Step   69 : Displace = [0m2.888e-03[0m/[0m5.411e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m6.481e-05[0m/[92m1.699e-04[0m (rms/max) E (change) = -30.4945878564 ([0m-1.040e-06[0m) Quality = [0m1.336[0m
+Hessian Eigenvalues: 5.60232e-04 1.57107e-03 2.14351e-03 ... 5.67404e-01 5.76740e-01 5.87234e-01
+Step   70 : Displace = [0m1.632e-03[0m/[0m3.143e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m2.827e-05[0m/[92m4.612e-05[0m (rms/max) E (change) = -30.4945883251 ([92m-4.687e-07[0m) Quality = [0m1.333[0m
+Hessian Eigenvalues: 5.62210e-04 1.58398e-03 2.22367e-03 ... 5.67360e-01 5.77360e-01 5.94492e-01
+Step   71 : Displace = [92m1.166e-03[0m/[0m2.476e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m3.667e-05[0m/[92m8.561e-05[0m (rms/max) E (change) = -30.4945885775 ([92m-2.524e-07[0m) Quality = [0m1.369[0m
+Hessian Eigenvalues: 5.87106e-04 1.59829e-03 2.24457e-03 ... 5.68030e-01 5.82838e-01 5.98441e-01
+Step   72 : Displace = [92m1.098e-03[0m/[92m1.600e-03[0m (rms/max) Trust = 3.000e-01 (=) Grad = [92m3.593e-05[0m/[92m8.735e-05[0m (rms/max) E (change) = -30.4945887583 ([92m-1.808e-07[0m) Quality = [0m1.357[0m
+Hessian Eigenvalues: 5.87106e-04 1.59829e-03 2.24457e-03 ... 5.68030e-01 5.82838e-01 5.98441e-01
+Converged! =D
+Backing up water6.tmp/hessian/coords.xyz -> water6.tmp/hessian/coords_1.xyz
+Backing up water6.tmp/hessian/hessian.txt -> water6.tmp/hessian/hessian_1.txt
+Calculating Cartesian Hessian using finite difference on Cartesian gradients (108 grads total)
+0 / 108 gradient calculations complete
+10 / 108 gradient calculations complete
+20 / 108 gradient calculations complete
+30 / 108 gradient calculations complete
+40 / 108 gradient calculations complete
+50 / 108 gradient calculations complete
+60 / 108 gradient calculations complete
+70 / 108 gradient calculations complete
+80 / 108 gradient calculations complete
+90 / 108 gradient calculations complete
+100 / 108 gradient calculations complete
+108 / 108 gradient calculations complete
+
+== Summary of harmonic free energy analysis ==
+Note: Rotational symmetry is set to 1 regardless of true symmetry
+1 Imaginary Frequencies (cm^-1): 50.001i
+Note: Free energy does not include contribution from imaginary mode(s)
+
+Free energy contributions calculated at @ 300.00 K:
+Zero-point vibrational energy:                                   88.2655 kcal/mol 
+H   (Trans + Rot + Vib = Tot):   1.4904 +   0.8942 +   7.0815 =   9.4661 kcal/mol 
+S   (Trans + Rot + Vib = Tot):  40.0068 +  28.9225 +  46.2201 = 115.1494 cal/mol/K
+TS  (Trans + Rot + Vib = Tot):  12.0021 +   8.6767 +  13.8660 =  34.5448 kcal/mol 
+
+Ground State Electronic Energy    : E0                        =   -30.49458876 au (    -19135.6434 kcal/mol)
+Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V       =     0.10069461 au (        63.1868 kcal/mol)
+Gibbs Free Energy (Harmonic)      : E0 + ZPVE + [H-TS]_T,R,V  =   -30.39389415 au (    -19072.4565 kcal/mol)
+
+Vibrational analysis written to water6.vdata_last
+
+    #==========================================================================#
+    #| If this code has benefited your research, please support us by citing: |#
+    #|                                                                        |#
+    #| Wang, L.-P.; Song, C.C. (2016) "Geometry optimization made simple with |#
+    #| translation and rotation coordinates", J. Chem, Phys. 144, 214108.     |#
+    #| http://dx.doi.org/10.1063/1.4952956                                    |#
+    #==========================================================================#
+    Time elapsed since start of run_optimizer: 8.792 seconds
diff --git a/examples/water6_ASE-XTB/output.2022-10-03/water6.vdata_first b/examples/water6_ASE-XTB/output.2022-10-03/water6.vdata_first
new file mode 100644
index 00000000..011ba459
--- /dev/null
+++ b/examples/water6_ASE-XTB/output.2022-10-03/water6.vdata_first
@@ -0,0 +1,1029 @@
+    #==========================================#
+    #|   File containing vibrational modes    |#
+    #|      generated by geomeTRIC and        |#
+    #|       readable by ForceBalance         |# 
+    #|                                        |#
+    #| Octothorpes are comments               |#
+    #| This file should be formatted like so: |#
+    #| (Full XYZ file for the molecule)       |#
+    #| Number of atoms                        |#
+    #| Comment line                           |#
+    #| a1 x1 y1 z1 (xyz for atom 1)           |#
+    #| a2 x2 y2 z2 (xyz for atom 2)           |#
+    #|                                        |#
+    #| These coords will be actually used     |#
+    #|                                        |#
+    #| (Followed by vibrational modes)        |#
+    #| Do not use mass-weighted coordinates   |#
+    #| ...                                    |#
+    #| v (Eigenvalue in wavenumbers)          |#
+    #| dx1 dy1 dz1 (Eigenvector for atom 1)   |#
+    #| dx2 dy2 dz2 (Eigenvector for atom 2)   |#
+    #| ...                                    |#
+    #| (Empty line is optional)               |#
+    #| v (Eigenvalue)                         |#
+    #| dx1 dy1 dz1 (Eigenvector for atom 1)   |#
+    #| dx2 dy2 dz2 (Eigenvector for atom 2)   |#
+    #| ...                                    |#
+    #| and so on                              |#
+    #|                                        |#
+    #| Please list freqs in increasing order  |#
+    #==========================================#
+    
+# 
+# == Summary of harmonic free energy analysis ==
+# Note: Rotational symmetry is set to 1 regardless of true symmetry
+# 14 Imaginary Frequencies (cm^-1): 447.797i 377.978i 311.435i 306.225i 294.901i 269.297i 216.669i 203.458i 178.074i 167.836i 95.510i 92.092i 71.872i 47.662i
+# Note: Free energy does not include contribution from imaginary mode(s)
+# 
+# Free energy contributions calculated at @ 300.00 K:
+# Zero-point vibrational energy:                                   82.0046 kcal/mol 
+# H   (Trans + Rot + Vib = Tot):   1.4904 +   0.8942 +   5.2115 =   7.5962 kcal/mol 
+# S   (Trans + Rot + Vib = Tot):  40.0068 +  29.6318 +  34.6103 = 104.2489 cal/mol/K
+# TS  (Trans + Rot + Vib = Tot):  12.0021 +   8.8895 +  10.3831 =  31.2747 kcal/mol 
+# 
+# Ground State Electronic Energy    : E0                        =   -30.43748291 au (    -19099.8089 kcal/mol)
+# Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V       =     0.09294856 au (        58.3261 kcal/mol)
+# Gibbs Free Energy (Harmonic)      : E0 + ZPVE + [H-TS]_T,R,V  =   -30.34453435 au (    -19041.4828 kcal/mol)
+# 
+
+18
+Iteration 0 Energy -30.43748291
+ O    0.8559100000   -1.3823600000    0.3174600000
+ H    1.6752400000   -1.8477400000    0.4858000000
+ H    1.1176100000   -0.4684300000    0.2057500000
+ O   -1.0986300000   -0.8583700000    2.1731900000
+ H   -0.4031000000   -1.1460800000    1.5818400000
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diff --git a/examples/water6_ASE-XTB/output.2022-10-03/water6.vdata_last b/examples/water6_ASE-XTB/output.2022-10-03/water6.vdata_last
new file mode 100644
index 00000000..d76e939c
--- /dev/null
+++ b/examples/water6_ASE-XTB/output.2022-10-03/water6.vdata_last
@@ -0,0 +1,1029 @@
+    #==========================================#
+    #|   File containing vibrational modes    |#
+    #|      generated by geomeTRIC and        |#
+    #|       readable by ForceBalance         |# 
+    #|                                        |#
+    #| Octothorpes are comments               |#
+    #| This file should be formatted like so: |#
+    #| (Full XYZ file for the molecule)       |#
+    #| Number of atoms                        |#
+    #| Comment line                           |#
+    #| a1 x1 y1 z1 (xyz for atom 1)           |#
+    #| a2 x2 y2 z2 (xyz for atom 2)           |#
+    #|                                        |#
+    #| These coords will be actually used     |#
+    #|                                        |#
+    #| (Followed by vibrational modes)        |#
+    #| Do not use mass-weighted coordinates   |#
+    #| ...                                    |#
+    #| v (Eigenvalue in wavenumbers)          |#
+    #| dx1 dy1 dz1 (Eigenvector for atom 1)   |#
+    #| dx2 dy2 dz2 (Eigenvector for atom 2)   |#
+    #| ...                                    |#
+    #| (Empty line is optional)               |#
+    #| v (Eigenvalue)                         |#
+    #| dx1 dy1 dz1 (Eigenvector for atom 1)   |#
+    #| dx2 dy2 dz2 (Eigenvector for atom 2)   |#
+    #| ...                                    |#
+    #| and so on                              |#
+    #|                                        |#
+    #| Please list freqs in increasing order  |#
+    #==========================================#
+    
+# 
+# == Summary of harmonic free energy analysis ==
+# Note: Rotational symmetry is set to 1 regardless of true symmetry
+# 1 Imaginary Frequencies (cm^-1): 50.001i
+# Note: Free energy does not include contribution from imaginary mode(s)
+# 
+# Free energy contributions calculated at @ 300.00 K:
+# Zero-point vibrational energy:                                   88.2655 kcal/mol 
+# H   (Trans + Rot + Vib = Tot):   1.4904 +   0.8942 +   7.0815 =   9.4661 kcal/mol 
+# S   (Trans + Rot + Vib = Tot):  40.0068 +  28.9225 +  46.2201 = 115.1494 cal/mol/K
+# TS  (Trans + Rot + Vib = Tot):  12.0021 +   8.6767 +  13.8660 =  34.5448 kcal/mol 
+# 
+# Ground State Electronic Energy    : E0                        =   -30.49458876 au (    -19135.6434 kcal/mol)
+# Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V       =     0.10069461 au (        63.1868 kcal/mol)
+# Gibbs Free Energy (Harmonic)      : E0 + ZPVE + [H-TS]_T,R,V  =   -30.39389415 au (    -19072.4565 kcal/mol)
+# 
+
+18
+Iteration 72 Energy -30.49458876 (Optimized Structure)
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+ H    1.7651373321   -0.6750966044    0.4590752848
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+ H   -1.0470577932    0.1004670143    1.2495448427
+ O    1.9683022580    1.1478185833    0.4300725385
+ H    1.0543741331    1.4444411404    0.5878345262
+ H    2.4957039156    1.4785599060    1.1580380446
+ O   -0.1007959110    0.8535580490   -1.9310341293
+ H    0.8522205477    0.9476577887   -1.8429269304
+ H   -0.2794690317   -0.1098152645   -1.8596639840
+ O   -0.3233675575   -1.7818254755   -1.4476440350
+ H    0.3665007594   -1.8009722425   -0.7332733813
+ H   -0.0839303554   -2.4649806924   -2.0737990401
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+ H   -0.6380743895    1.4550466605   -0.4861715990
+ H   -1.2970282162    2.5201606944    0.4545878323
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diff --git a/examples/water6_ASE-XTB/output.2022-10-03/water6_optim.xyz b/examples/water6_ASE-XTB/output.2022-10-03/water6_optim.xyz
new file mode 100644
index 00000000..28e1a0a1
--- /dev/null
+++ b/examples/water6_ASE-XTB/output.2022-10-03/water6_optim.xyz
@@ -0,0 +1,1460 @@
+18   
+Iteration 0 Energy -30.43748291
+O        0.8559100000   -1.3823600000    0.3174600000
+H        1.6752400000   -1.8477400000    0.4858000000
+H        1.1176100000   -0.4684300000    0.2057500000
+O       -1.0986300000   -0.8583700000    2.1731900000
+H       -0.4031000000   -1.1460800000    1.5818400000
+H       -1.0851100000    0.0968300000    2.1128200000
+O        1.8644800000    1.2201800000    1.3331100000
+H        2.0104700000    1.8829200000    0.6580600000
+H        2.6420500000    0.6632600000    1.2947900000
+O        0.4360100000    0.8591100000   -1.7990100000
+H        1.2952700000    0.5943600000   -1.4706600000
+H        0.1355600000    0.1112200000   -2.3153700000
+O       -0.8009300000   -2.0911300000   -1.5730000000
+H       -0.2203200000   -1.8297700000   -0.8582800000
+H       -0.3280600000   -1.8458100000   -2.3682600000
+O       -1.4967600000    2.2679100000   -0.3295400000
+H       -0.8467900000    1.6940800000   -0.7351300000
+H       -2.3252600000    1.7984600000   -0.4267000000
+18   
+Iteration 1 Energy -30.45247805
+O        0.9125521241   -1.3289182744    0.3188183189
+H        1.7140460330   -1.8289559806    0.4782799349
+H        1.1041209644   -0.3844686507    0.4385735680
+O       -1.1313273594   -0.8342517864    2.2029733255
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+18   
+Iteration 2 Energy -30.45673988
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+H        1.7490921446   -1.8200601880    0.4799378137
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+18   
+Iteration 3 Energy -30.46128376
+O        0.9925096281   -1.2952575006    0.2941703325
+H        1.7545822889   -1.8447611481    0.4736675617
+H        1.1626833586   -0.4291293254    0.7213339827
+O       -1.1920934537   -0.7864773582    2.2598701300
+H       -0.5883992087   -1.2058486991    1.6354430210
+H       -1.1003732371    0.1606156698    2.1335229945
+O        1.9898192836    1.0485218259    1.1164945904
+H        1.7274043663    1.8082822216    0.5903852046
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+O        0.5361873855    0.8210648978   -1.7667639535
+H        1.3479021942    0.3152216616   -1.6959313377
+H       -0.1424793949    0.2322215470   -2.1101434457
+O       -0.8479529390   -2.0411200325   -1.8042726857
+H       -0.4259238852   -1.8327216643   -0.9587783421
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+18   
+Iteration 4 Energy -30.46395111
+O        1.0094761852   -1.3132503220    0.2735994410
+H        1.7290573038   -1.8995503641    0.5080941478
+H        1.2036238814   -0.4688340910    0.7313446336
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+18   
+Iteration 5 Energy -30.46755808
+O        1.0609397329   -1.3694390099    0.2381396836
+H        1.6096687192   -2.0596819037    0.6188007987
+H        1.3481822024   -0.5641402139    0.7014035675
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+18   
+Iteration 6 Energy -30.47012094
+O        1.0322749736   -1.3749279460    0.2558856308
+H        1.6035197701   -2.0498090921    0.6294303651
+H        1.3423381173   -0.5384440905    0.6395433551
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+O        2.1196539005    1.1020435418    1.0524335175
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+18   
+Iteration 7 Energy -30.47310045
+O        1.0173987421   -1.4076382862    0.2823846610
+H        1.5289508605   -2.0924341496    0.7174296783
+H        1.4021580664   -0.5589217114    0.5456193492
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+18   
+Iteration 8 Energy -30.47666749
+O        1.0200628421   -1.4690620723    0.3326039639
+H        1.4374912740   -2.1427798128    0.8696024723
+H        1.4726105302   -0.6283671992    0.4927386481
+O       -1.1346737226   -0.6757763122    2.1094519803
+H       -0.5735448221   -0.9884120973    1.3905161182
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+O        1.9476444952    1.1238985934    0.8944966318
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+O        0.3214441587    0.8129733897   -1.8720012536
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+H       -0.1589590253   -0.0160346360   -2.0786426654
+O       -0.6276786766   -1.6702800517   -1.8745968951
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+18   
+Iteration 9 Energy -30.47776409
+O        1.0387550026   -1.5814635136    0.4132855739
+H        1.3144785813   -2.1796011519    1.1052941166
+H        1.5571803920   -0.7649421276    0.4751169269
+O       -1.0604979829   -0.5827292085    1.9617776757
+H       -0.4728135896   -0.8145500370    1.2280360569
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+O        1.7904751473    1.1660714299    0.6748420687
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+O        0.3244811270    0.8759188023   -1.9963587022
+H        1.0948223826    0.8282481213   -1.4279956385
+H       -0.0210207634   -0.0500645559   -2.0411117502
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+H       -0.5779377010    1.5002615269   -0.6198549042
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+18   
+Iteration 10 Energy -30.48113216
+O        1.0446334038   -1.5258539922    0.3711111416
+H        1.4154730149   -2.1541354245    0.9901633027
+H        1.4773642609   -0.6701044376    0.5243993882
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+O        1.8811378219    1.1095100041    0.7652912677
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+H       -0.0969293687    0.0067920454   -2.0579882840
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+H       -1.9042200598    1.7282274948    0.1570472896
+18   
+Iteration 11 Energy -30.48287279
+O        1.0609810435   -1.5446575723    0.3743840220
+H        1.4183787619   -2.1459688585    1.0287505683
+H        1.4674919484   -0.6760720414    0.5331251566
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+O        1.8573839420    1.0975417938    0.7155983780
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+H        1.1755126886    0.7180050265   -1.4853497820
+H       -0.0725668643    0.0077803172   -2.0632318077
+O       -0.5770208348   -1.6759954286   -1.8887754258
+H       -0.1004232775   -1.8451972130   -1.0613706138
+H       -0.4415677052   -2.4250561237   -2.4689242798
+O       -0.9230880984    1.8695223846    0.2066626735
+H       -0.6069508846    1.5749061149   -0.6771440625
+H       -1.8731130322    1.7423002119    0.1997463175
+18   
+Iteration 12 Energy -30.48326112
+O        1.0956008495   -1.6131826712    0.4145342683
+H        1.4251359884   -2.0971015552    1.1745247943
+H        1.4333958854   -0.7021930377    0.5019038497
+O       -1.0867917022   -0.4715386933    1.9542895511
+H       -0.5132581174   -0.9600136740    1.3486785387
+H       -1.0493953952    0.4437813844    1.6596981338
+O        1.7139791429    1.0673701524    0.5767189056
+H        0.7952477179    1.3355685959    0.7532183391
+H        2.2778003435    1.7587100463    0.9209377939
+O        0.3556716774    0.9329606058   -2.0097319580
+H        1.1861841513    0.8742695559   -1.5235810235
+H        0.0177678718    0.0291712636   -2.0972984127
+O       -0.5471091665   -1.6755216697   -1.8573879838
+H       -0.0402484462   -1.8275548802   -1.0492761516
+H       -0.5104936663   -2.4810407683   -2.3736117135
+O       -0.8008255426    1.7671158434    0.2646001945
+H       -0.5596848230    1.5543370397   -0.6686613950
+H       -1.7569727978    1.7953665132    0.3070104918
+18   
+Iteration 13 Energy -30.48469346
+O        1.0824847965   -1.5789027601    0.3919825692
+H        1.4489796784   -2.1060127095    1.1042745920
+H        1.4286599016   -0.6757449750    0.5081831260
+O       -1.1018845718   -0.5214336349    2.0004004325
+H       -0.5388722332   -0.9935166201    1.3739164196
+H       -1.0753191333    0.4008434251    1.7259880700
+O        1.7996542079    1.0537898708    0.6522701935
+H        0.9027995888    1.4236013559    0.7019913695
+H        2.3955423065    1.7359453364    0.9618385276
+O        0.3421582196    0.9089016891   -1.9782495548
+H        1.1800661200    0.7787837573   -1.5213080230
+H       -0.0443004528    0.0246066666   -2.0888586589
+O       -0.5712847628   -1.6730743380   -1.8661422537
+H       -0.0703707350   -1.8100965366   -1.0494914009
+H       -0.4519783264   -2.4569485890   -2.4034630051
+O       -0.8902599226    1.8431781600    0.2382120782
+H       -0.5547946255    1.5938516077   -0.6534317912
+H       -1.8452760849    1.7827323453    0.1984535323
+18   
+Iteration 14 Energy -30.48501374
+O        1.0854903901   -1.5957449242    0.3992052326
+H        1.4482445682   -2.1063205664    1.1248208984
+H        1.4357559478   -0.6920784759    0.4936765915
+O       -1.0970956672   -0.5078601613    1.9922729881
+H       -0.5443178409   -1.0066780624    1.3779110440
+H       -1.0613476023    0.4053939511    1.6876603274
+O        1.7845186660    1.0541340149    0.6424212486
+H        0.8857051482    1.4165725264    0.7063802600
+H        2.3767028139    1.7350614814    0.9621843307
+O        0.3350054002    0.9221018840   -1.9736172999
+H        1.1769326371    0.7883096119   -1.5255908075
+H       -0.0555592645    0.0378598732   -2.0845622204
+O       -0.5575316822   -1.6685087191   -1.8580045383
+H       -0.0572751992   -1.8086197365   -1.0401269253
+H       -0.4522408025   -2.4574667208   -2.3909837468
+O       -0.8755671041    1.8302990751    0.2401821849
+H       -0.5591635611    1.5900590196   -0.6612483374
+H       -1.8322528768    1.7939899800    0.2039849921
+18   
+Iteration 15 Energy -30.48536639
+O        1.0948524620   -1.6357871356    0.4243058336
+H        1.4628061132   -2.0985351607    1.1782562630
+H        1.4347500056   -0.7244399002    0.4668620994
+O       -1.0800179050   -0.4674809006    1.9662091355
+H       -0.5573810437   -1.0462417293    1.3990041343
+H       -1.0128671137    0.4091806277    1.5674973868
+O        1.7443457554    1.0345331150    0.6164547674
+H        0.8421233695    1.3788570955    0.7237488043
+H        2.3322215960    1.7087886137    0.9582539131
+O        0.3114798475    0.9504765327   -1.9833606078
+H        1.1644811695    0.8293578015   -1.5530696609
+H       -0.0669817939    0.0587160463   -2.0903036230
+O       -0.5302419898   -1.6566663696   -1.8281662570
+H       -0.0228938305   -1.7958121982   -1.0123659072
+H       -0.4454651434   -2.4554278917   -2.3500983463
+O       -0.8631570876    1.8110282434    0.2596847929
+H       -0.5524693004    1.5889640751   -0.6512354370
+H       -1.8195811398    1.8409931859    0.2048889317
+18   
+Iteration 16 Energy -30.48558775
+O        1.1003867879   -1.6486044952    0.4352377212
+H        1.4761121674   -2.1060344040    1.1884094489
+H        1.4352737856   -0.7352509069    0.4720277102
+O       -1.0733799483   -0.4634681007    1.9612477886
+H       -0.5599147123   -1.0622082557    1.4073606058
+H       -1.0154682064    0.3981758468    1.5270353324
+O        1.7467991536    1.0241836508    0.6171510223
+H        0.8484720004    1.3788668162    0.7182001633
+H        2.3393014606    1.6902169313    0.9674138481
+O        0.2940688796    0.9596125546   -1.9816811796
+H        1.1541956843    0.8382152268   -1.5666163908
+H       -0.0831321870    0.0658184562   -2.0843131088
+O       -0.5197775894   -1.6494943289   -1.8161461407
+H       -0.0140408590   -1.7902042934   -0.9989208495
+H       -0.4319792670   -2.4464947382   -2.3399915405
+O       -0.8702791198    1.8159244116    0.2528809824
+H       -0.5649137893    1.5899024810   -0.6596348718
+H       -1.8257202702    1.8713471986    0.1969056813
+18   
+Iteration 17 Energy -30.48604818
+O        1.1300335292   -1.7003627625    0.4801930896
+H        1.5265493024   -2.1419397270    1.2319981175
+H        1.4426779844   -0.7783793485    0.5065572631
+O       -1.0468602389   -0.4454030755    1.9327254520
+H       -0.5574118749   -1.1040892196    1.4293224949
+H       -1.0428310200    0.3526106535    1.3812729426
+O        1.7537601987    0.9862405508    0.6044160341
+H        0.8653906489    1.3644939988    0.6938978916
+H        2.3553458238    1.6177065353    1.0009005272
+O        0.2297060399    0.9900466718   -2.0019037524
+H        1.1112657828    0.8949067735   -1.6283427014
+H       -0.1240886236    0.0817601113   -2.0749286529
+O       -0.4780805066   -1.6256187798   -1.7665518354
+H        0.0221503789   -1.7782956569   -0.9470929773
+H       -0.3885651833   -2.4154819159   -2.3000003064
+O       -0.9052413771    1.8333005885    0.2438731718
+H       -0.6120582020    1.5920962358   -0.6716499290
+H       -1.8457386919    2.0069124172    0.1818793933
+18   
+Iteration 18 Energy -30.48622524
+O        1.1417032284   -1.7049070617    0.4894224616
+H        1.5377298067   -2.1562394505    1.2360467499
+H        1.4496815566   -0.7810307456    0.5293793222
+O       -1.0434617754   -0.4563868981    1.9321131686
+H       -0.5484983701   -1.0980507914    1.4117723787
+H       -1.0681048468    0.3493549545    1.3936753320
+O        1.7582635054    0.9785782426    0.5972477857
+H        0.8715112860    1.3612038161    0.6841781928
+H        2.3617636771    1.5979593218    1.0093719966
+O        0.2163311011    0.9905027454   -2.0140397352
+H        1.1000542029    0.9154584254   -1.6408130046
+H       -0.1215628978    0.0762907532   -2.0737404327
+O       -0.4741344281   -1.6259173399   -1.7579056903
+H        0.0269321270   -1.7822505269   -0.9408994851
+H       -0.3829128034   -2.4116057060   -2.2970594176
+O       -0.9131517694    1.8393019499    0.2350587497
+H       -0.6287554995    1.5933727448   -0.6808107192
+H       -1.8473841298    2.0448696172    0.1835685696
+18   
+Iteration 19 Energy -30.48645675
+O        1.1739088423   -1.7338538656    0.5157204159
+H        1.5610692538   -2.1813053499    1.2698228551
+H        1.4697983848   -0.8047063756    0.5584029698
+O       -1.0316081332   -0.4557596962    1.9167662394
+H       -0.5376566210   -1.0898728079    1.3855741280
+H       -1.0980173530    0.3434467272    1.3745341444
+O        1.7552467141    0.9624400060    0.5643735829
+H        0.8600761221    1.3233191316    0.6622024666
+H        2.3426061088    1.5572441619    1.0318598815
+O        0.1794644800    1.0039758829   -2.0437313992
+H        1.0692139745    0.9718413655   -1.6780400789
+H       -0.1255661667    0.0782458279   -2.0714863860
+O       -0.4491692295   -1.6252699574   -1.7302961683
+H        0.0576436577   -1.7886170273   -0.9199358474
+H       -0.3719862285   -2.4108580841   -2.2719219660
+O       -0.9259647899    1.8384836339    0.2306872782
+H       -0.6604641990    1.5989011537   -0.6905415205
+H       -1.8325908465    2.1428493244    0.1925756271
+18   
+Iteration 20 Energy -30.48660284
+O        1.1978737753   -1.7492828340    0.5298986997
+H        1.5709039854   -2.1888890594    1.2957179853
+H        1.4939017112   -0.8192871688    0.5646686204
+O       -1.0240422720   -0.4584643280    1.9090517659
+H       -0.5299377954   -1.0800964323    1.3629678532
+H       -1.1145884179    0.3437490931    1.3767386988
+O        1.7403681875    0.9495666074    0.5380353340
+H        0.8410576757    1.2980683584    0.6443628604
+H        2.3161581928    1.5177955391    1.0507915062
+O        0.1546301331    1.0131240763   -2.0636589861
+H        1.0475533257    1.0072177768   -1.7041699319
+H       -0.1316858842    0.0817625068   -2.0721653204
+O       -0.4301099895   -1.6293470802   -1.7077235908
+H        0.0889935004   -1.7956118634   -0.9064161015
+H       -0.3640217408   -2.4147044061   -2.2513876111
+O       -0.9313809201    1.8352884089    0.2288419667
+H       -0.6812191927    1.6029211743   -0.6969736466
+H       -1.8084503037    2.2166936819    0.1979861205
+18   
+Iteration 21 Energy -30.48674201
+O        1.2258468414   -1.7654490097    0.5392719199
+H        1.5779492437   -2.1867430239    1.3248745119
+H        1.5214538293   -0.8345578864    0.5556302511
+O       -1.0177619618   -0.4613739706    1.9060639489
+H       -0.5266934540   -1.0730066753    1.3462933100
+H       -1.1274441524    0.3430599918    1.3818158648
+O        1.7261070644    0.9412142767    0.5124855422
+H        0.8179531579    1.2686104967    0.6146843836
+H        2.2752231684    1.4782091355    1.0848927864
+O        0.1229209723    1.0202275543   -2.0780856610
+H        1.0211995663    1.0284356051   -1.7324981495
+H       -0.1520328647    0.0855804009   -2.0697168149
+O       -0.4059827952   -1.6330705155   -1.6883502453
+H        0.1275323283   -1.7990563156   -0.8961083091
+H       -0.3517509234   -2.4215949997   -2.2289933770
+O       -0.9334690953    1.8330191000    0.2276081550
+H       -0.6954907394    1.6090724473   -0.7026304643
+H       -1.7695562150    2.2979274392    0.1993285702
+18   
+Iteration 22 Energy -30.48686475
+O        1.2487757721   -1.7683485490    0.5401122764
+H        1.5828126797   -2.1682395632    1.3442435112
+H        1.5414405967   -0.8361702072    0.5378034689
+O       -1.0110498548   -0.4671651514    1.9081863526
+H       -0.5224520218   -1.0703678140    1.3374767926
+H       -1.1350092992    0.3396456867    1.3909101058
+O        1.7093996410    0.9294190839    0.4990707094
+H        0.7993897428    1.2561924880    0.5898091725
+H        2.2383809956    1.4275301970    1.1234517443
+O        0.0956384533    1.0206175671   -2.0868698386
+H        1.0009828111    1.0316544880   -1.7610016181
+H       -0.1762516763    0.0845164072   -2.0712502206
+O       -0.3893646646   -1.6393156698   -1.6715921697
+H        0.1612890178   -1.7986489409   -0.8886199772
+H       -0.3341484869   -2.4275232913   -2.2126113073
+O       -0.9365659148    1.8334155229    0.2270073140
+H       -0.7117469995    1.6084615763   -0.7068931954
+H       -1.7255168215    2.3748302209    0.1973331020
+18   
+Iteration 23 Energy -30.48700651
+O        1.2747877330   -1.7657932010    0.5326234316
+H        1.5824098289   -2.1393966550    1.3593285642
+H        1.5584427437   -0.8304323881    0.5142790817
+O       -1.0030925304   -0.4743576712    1.9161640066
+H       -0.5205884883   -1.0690096173    1.3318728560
+H       -1.1427364384    0.3350924063    1.4071760212
+O        1.7035937563    0.9298314996    0.4946733535
+H        0.7883088569    1.2520756134    0.5527836341
+H        2.1901208921    1.3814155892    1.1855544184
+O        0.0597401169    1.0111973720   -2.0913846112
+H        0.9744172681    1.0188468688   -1.7934720286
+H       -0.2108678925    0.0737941354   -2.0696210767
+O       -0.3733346965   -1.6480540324   -1.6653114652
+H        0.1898286845   -1.7983410453   -0.8880509338
+H       -0.3129972658   -2.4372229925   -2.2041991196
+O       -0.9353282031    1.8328359575    0.2275437129
+H       -0.7246228465    1.6023644390   -0.7096799104
+H       -1.6620775482    2.4556577726    0.1962862880
+18   
+Iteration 24 Energy -30.48723230
+O        1.3132789770   -1.7466459246    0.5133897546
+H        1.5755806098   -2.0808234832    1.3717998095
+H        1.5749622599   -0.8036408954    0.4799149972
+O       -0.9833595510   -0.4857333890    1.9297851486
+H       -0.5144513780   -1.0698042759    1.3246038455
+H       -1.1487746162    0.3254909776    1.4316949448
+O        1.6963585735    0.9364020037    0.5051243149
+H        0.7811915757    1.2691575009    0.5097006652
+H        2.1110324796    1.2961924484    1.2904730321
+O        0.0018464374    0.9856589329   -2.1004317320
+H        0.9313728616    0.9957205892   -1.8544039659
+H       -0.2603199125    0.0443873217   -2.0720576137
+O       -0.3586856509   -1.6711325681   -1.6584775694
+H        0.2223822955   -1.8015268781   -0.8890088827
+H       -0.2756174732   -2.4556548813   -2.2006648784
+O       -0.9355599201    1.8307187627    0.2281987193
+H       -0.7596242762    1.5848228175   -0.7148825754
+H       -1.5356093209    2.5769149919    0.2018082085
+18   
+Iteration 25 Energy -30.48750483
+O        1.3537692193   -1.6947276511    0.4646456678
+H        1.5367015117   -1.9877649984    1.3581984174
+H        1.5849505925   -0.7414883473    0.4288155684
+O       -0.9541057007   -0.5017513268    1.9580455567
+H       -0.5134846985   -1.0687339426    1.3169358161
+H       -1.1386174750    0.3215561198    1.4886681027
+O        1.6964589052    0.9794743667    0.5516230121
+H        0.7851859312    1.3232045230    0.4726715508
+H        1.9864134601    1.2160403660    1.4340492333
+O       -0.0673698753    0.9319861240   -2.1057925689
+H        0.8771313620    0.9431176909   -1.9278630238
+H       -0.3208790032   -0.0132609534   -2.0754010996
+O       -0.3574068200   -1.7175663209   -1.6749584277
+H        0.2364894636   -1.8177416508   -0.9089262780
+H       -0.2344438815   -2.4935743518   -2.2214091969
+O       -0.9120936711    1.8233425871    0.2369939378
+H       -0.7854724221    1.5466909608   -0.7080096808
+H       -1.3372229274    2.6817008557    0.2082796354
+18   
+Iteration 26 Energy -30.48773795
+O        1.3463238318   -1.6631218082    0.4348123444
+H        1.5127818439   -1.9658129069    1.3289593248
+H        1.5655352610   -0.7058087016    0.4230508426
+O       -0.9407765202   -0.4983452601    1.9653137247
+H       -0.5195235416   -1.0756577627    1.3206081778
+H       -1.1189956638    0.3253683412    1.4940015721
+O        1.6992819169    1.0051096852    0.5859699613
+H        0.7912776138    1.3575310606    0.4942388060
+H        1.9744170668    1.2301805342    1.4762609267
+O       -0.0760719382    0.9097023140   -2.1017790121
+H        0.8712935019    0.9247670324   -1.9396901544
+H       -0.3253700193   -0.0364714692   -2.0774986789
+O       -0.3758129677   -1.7401860798   -1.6908196303
+H        0.2139520773   -1.8292104413   -0.9204334756
+H       -0.2291290008   -2.5086907962   -2.2421639781
+O       -0.8840711788    1.8175432436    0.2435330690
+H       -0.7679914230    1.5049694188   -0.6910983764
+H       -1.3011168891    2.6786376471    0.1933007791
+18   
+Iteration 27 Energy -30.48791450
+O        1.3760593419   -1.6228310986    0.3984830117
+H        1.4804806728   -1.9402740851    1.2982594124
+H        1.5511037446   -0.6537458862    0.4344499855
+O       -0.8749368294   -0.4797295227    1.9521727364
+H       -0.5326571680   -1.0988635838    1.3003913555
+H       -1.1039458220    0.3167359969    1.4561614758
+O        1.7152670764    1.0621147104    0.6713890195
+H        0.8066997340    1.4103395745    0.5426528465
+H        1.8971560805    1.1608338790    1.6075859671
+O       -0.1722090751    0.8650778406   -2.1267730863
+H        0.7817620370    0.9488489577   -2.0436858222
+H       -0.3554239214   -0.0943022695   -2.0828421897
+O       -0.3801617997   -1.8020939992   -1.6781690004
+H        0.2194263003   -1.8626172419   -0.9131346707
+H       -0.1807136379   -2.5443539165   -2.2490335326
+O       -0.8741869251    1.8242764505    0.2327964375
+H       -0.8142185980    1.4888530549   -0.6967368937
+H       -1.1034972401    2.7522351900    0.1925991705
+18   
+Iteration 28 Energy -30.48815769
+O        1.3422023034   -1.6242758143    0.3975708009
+H        1.4834269923   -1.9842290354    1.2759045843
+H        1.5394396118   -0.6624757454    0.4615655036
+O       -0.8845481424   -0.4693564045    1.9451558393
+H       -0.5539079753   -1.0920887850    1.2903725495
+H       -1.0921486569    0.3358443862    1.4552573493
+O        1.7183582742    1.0512949086    0.6707340878
+H        0.8040555958    1.3916979696    0.5794477186
+H        1.9766775233    1.2396636485    1.5744147919
+O       -0.1324831752    0.8724909306   -2.1240123366
+H        0.8179893141    0.9544474911   -2.0038929330
+H       -0.3258692166   -0.0834330854   -2.0796731273
+O       -0.4010711342   -1.7917861158   -1.6868125653
+H        0.1981620375   -1.8588905886   -0.9233136487
+H       -0.2078812762   -2.5371916655   -2.2562506866
+O       -0.8581194318    1.8208597523    0.2357432618
+H       -0.7559851286    1.4696677640   -0.6812150818
+H       -1.2322935441    2.6982644401    0.1655701152
+18   
+Iteration 29 Energy -30.48834811
+O        1.3603850846   -1.6075890283    0.3804046772
+H        1.4725755463   -1.9647078818    1.2634215128
+H        1.5577060151   -0.6459759278    0.4437666494
+O       -0.8746443683   -0.4737749850    1.9540607805
+H       -0.5756833549   -1.0784577271    1.2679192356
+H       -1.0855251801    0.3487235383    1.4974216106
+O        1.7151091844    1.0581433363    0.6978682324
+H        0.8017775209    1.3945971656    0.5826610889
+H        1.9368015678    1.2168379249    1.6169359380
+O       -0.1503435306    0.8536674110   -2.1301414885
+H        0.8026099909    0.9288882057   -2.0301795469
+H       -0.3522991459   -0.1009038506   -2.0773045114
+O       -0.4009977870   -1.8091192820   -1.6893297868
+H        0.2147188388   -1.8576274953   -0.9361568203
+H       -0.1962962112   -2.5506024731   -2.2599808743
+O       -0.8508772656    1.8235061423    0.2365849781
+H       -0.7551817323    1.4771332586   -0.6834213959
+H       -1.1838312020    2.7177657193    0.1620359435
+18   
+Iteration 30 Energy -30.48880716
+O        1.4217929986   -1.5616777202    0.3221339313
+H        1.4435997683   -1.9326556860    1.2051347011
+H        1.6037149398   -0.6004411460    0.4205186299
+O       -0.8154139551   -0.4599631470    1.9502253673
+H       -0.6682855250   -1.0565493875    1.2106421677
+H       -1.0549040168    0.3829863260    1.5509733398
+O        1.7146313824    1.0846432435    0.8167988995
+H        0.8055830584    1.4048101764    0.6357112898
+H        1.8249519192    1.1370064230    1.7680473096
+O       -0.2353251753    0.7997965981   -2.1508558674
+H        0.7218851734    0.8711381187   -2.1432129937
+H       -0.4388719060   -0.1541913721   -2.0642621932
+O       -0.3943449709   -1.8696754674   -1.6722864004
+H        0.2687600834   -1.8558626557   -0.9541678123
+H       -0.1434854129   -2.5832774860   -2.2604949392
+O       -0.8375625501    1.8449396555    0.2230823394
+H       -0.7589470524    1.4975576627   -0.6992815860
+H       -1.0217747881    2.7819199150    0.1378600397
+18   
+Iteration 31 Energy -30.48907289
+O        1.5266480989   -1.4872198932    0.2220396475
+H        1.4003979541   -1.9014009268    1.0756661067
+H        1.6698039758   -0.5327525305    0.4028559570
+O       -0.7115824480   -0.4249851709    1.9019157975
+H       -0.8622796937   -1.0180615874    1.1618350816
+H       -0.9789052838    0.4427488692    1.5819540594
+O        1.7074510487    1.1222406436    1.0378395179
+H        0.8153430535    1.4225799161    0.7655167275
+H        1.6681188674    1.0230174466    1.9915169351
+O       -0.3661382792    0.7097045634   -2.1788428628
+H        0.5790466730    0.7729411260   -2.3249066513
+H       -0.5591030356   -0.2430163601   -2.0397465831
+O       -0.3812029061   -1.9633462408   -1.6279189340
+H        0.3422888933   -1.8404720580   -0.9728750974
+H       -0.0641561829   -2.6131864475   -2.2575416761
+O       -0.8050811607    1.8916324974    0.1947599689
+H       -0.7446630426    1.5244777629   -0.7228173789
+H       -0.7999825612    2.8456024408    0.0853156073
+18   
+Iteration 32 Energy -30.48949531
+O        1.5013216978   -1.5245980009    0.2502900281
+H        1.4269776846   -1.9427396284    1.1086263678
+H        1.6674511546   -0.5745533286    0.4281499926
+O       -0.7429562460   -0.4221483778    1.8980059902
+H       -0.8395472121   -1.0339787387    1.1636545244
+H       -1.0077811966    0.4351439276    1.5448789713
+O        1.7122220960    1.0819276219    0.9606245300
+H        0.8142148745    1.3940703005    0.7346196794
+H        1.7500597914    1.0703807977    1.9192840640
+O       -0.3165866345    0.7487114292   -2.1626936930
+H        0.6359002701    0.7977532643   -2.2638201471
+H       -0.5238573963   -0.2018612432   -2.0343544666
+O       -0.3824855827   -1.9067673689   -1.6174508649
+H        0.3320283858   -1.8281664684   -0.9472696316
+H       -0.0930543217   -2.5730975006   -2.2426824281
+O       -0.8190562659    1.8819334381    0.1968488826
+H       -0.7330616129    1.5032991875   -0.7140935122
+H       -0.9457855153    2.8251947398    0.0739479360
+18   
+Iteration 33 Energy -30.48990370
+O        1.5356142252   -1.5189233860    0.2350095740
+H        1.4211198291   -1.9409230250    1.0885146692
+H        1.6786342021   -0.5678146260    0.4317245823
+O       -0.7336372731   -0.4165486419    1.8734468598
+H       -0.8832656989   -1.0438854932    1.1615848716
+H       -0.9983466844    0.4392057326    1.5133637206
+O        1.7131411136    1.0801358174    0.9750232308
+H        0.8188993663    1.3947867277    0.7402466782
+H        1.7320628243    1.0550617622    1.9339297394
+O       -0.3288200004    0.7381468908   -2.1545233089
+H        0.6214525073    0.7923869123   -2.2792842327
+H       -0.5213157914   -0.2147574511   -2.0244324592
+O       -0.3873265878   -1.8948947147   -1.5952309258
+H        0.3281194594   -1.8183380699   -0.9241849239
+H       -0.0927732473   -2.5495035732   -2.2298545832
+O       -0.8007190925    1.8882982120    0.1973215211
+H       -0.7242602832    1.4826870940   -0.7023295004
+H       -0.9425748974    2.8253838829    0.0562407101
+18   
+Iteration 34 Energy -30.49040930
+O        1.6792201078   -1.5227564531    0.2020364693
+H        1.4099217401   -1.9405536962    1.0252687475
+H        1.7567324164   -0.5677223160    0.4282097956
+O       -0.6916467527   -0.4101455892    1.7471718854
+H       -1.0658589349   -1.0569720314    1.1448298718
+H       -0.9708010127    0.4503080376    1.4025295014
+O        1.7008304197    1.0501773839    1.0394593450
+H        0.8234858495    1.3703288329    0.7602637304
+H        1.6301425222    0.9259358720    1.9884480911
+O       -0.4023256222    0.7197879808   -2.1506678577
+H        0.5288905540    0.7944043755   -2.3775152532
+H       -0.5399813137   -0.2374642755   -1.9800658818
+O       -0.3619938689   -1.8627966931   -1.4567032401
+H        0.4008642225   -1.7721676618   -0.8332020045
+H       -0.0807085288   -2.4711344836   -2.1404859912
+O       -0.7700685396    1.9273579098    0.1818258251
+H       -0.7246848113    1.4732891365   -0.6959663923
+H       -0.8860144768    2.8606277217    0.0111295810
+18   
+Iteration 35 Energy -30.49079664
+O        1.6644388195   -1.5498354271    0.2336270860
+H        1.4112749099   -1.9385213328    1.0760253247
+H        1.7530627971   -0.5858720424    0.4225868766
+O       -0.7253652405   -0.4402481159    1.7653346006
+H       -1.0276778860   -1.0823136323    1.1187701109
+H       -0.9887119188    0.4213991888    1.4143791679
+O        1.7094130035    1.0484991328    0.9661937618
+H        0.8321385495    1.3817724097    0.6942886435
+H        1.6483051403    0.9381741326    1.9175626881
+O       -0.3731070992    0.7458021699   -2.1455978103
+H        0.5654004371    0.8393384067   -2.3322796769
+H       -0.5042148966   -0.2116670197   -1.9701638803
+O       -0.3670228980   -1.8316303190   -1.4557636456
+H        0.3893375554   -1.7771707735   -0.8221017228
+H       -0.1108884570   -2.4633267034   -2.1279680479
+O       -0.7765722362    1.9149285992    0.1934244670
+H       -0.7382999259    1.4749601828   -0.6907792213
+H       -0.9255066834    2.8462151947    0.0390275008
+18   
+Iteration 36 Energy -30.49122477
+O        1.6875452426   -1.5768630268    0.2579317934
+H        1.4034121899   -1.9345225819    1.1032501388
+H        1.7837347005   -0.6069891387    0.4127053336
+O       -0.7437241566   -0.4885366677    1.7326071909
+H       -1.0640707138   -1.0966600968    1.0620548397
+H       -0.9781278242    0.3918770229    1.4133181679
+O        1.7168390897    1.0373382776    0.9236519257
+H        0.8483795263    1.3918310558    0.6458083183
+H        1.6401301414    0.9161672533    1.8727815757
+O       -0.3648447159    0.7644013485   -2.1497782751
+H        0.5723119326    0.8818389338   -2.3246068037
+H       -0.4799459167   -0.1883714759   -1.9333858214
+O       -0.3666741973   -1.8033014464   -1.4037790740
+H        0.4127311288   -1.7620145043   -0.7947364596
+H       -0.1459124226   -2.4447666332   -2.0795622291
+O       -0.7772889162    1.9150882156    0.1977901752
+H       -0.7454821633    1.4913098243   -0.6940363457
+H       -0.9630089544    2.8426776908    0.0545517722
+18   
+Iteration 37 Energy -30.49153628
+O        1.7245924132   -1.6038389775    0.2832203318
+H        1.3783623098   -1.9201792126    1.1212876395
+H        1.8306573505   -0.6310811115    0.4012339484
+O       -0.7541171074   -0.5553545770    1.6608531075
+H       -1.1274987998   -1.1198889612    0.9794533553
+H       -0.9470144777    0.3465055148    1.3777921883
+O        1.7306138046    1.0284831772    0.8890818081
+H        0.8761440967    1.4071986358    0.5996237011
+H        1.6290050474    0.8945082824    1.8343813866
+O       -0.3615515536    0.7787103251   -2.1513167781
+H        0.5717556993    0.9234043840   -2.3202344432
+H       -0.4545693222   -0.1673499507   -1.8900198158
+O       -0.3696029844   -1.7612406951   -1.3199411654
+H        0.4385497489   -1.7452986433   -0.7431248823
+H       -0.1968367988   -2.4096840527   -2.0034554572
+O       -0.7706512697    1.9164637038    0.2017294694
+H       -0.7452770323    1.5150728388   -0.7016351625
+H       -1.0165571536    2.8340733706    0.0776369912
+18   
+Iteration 38 Energy -30.49175764
+O        1.7124443648   -1.6090569739    0.2986957365
+H        1.3533155374   -1.8987782121    1.1406355258
+H        1.8367138970   -0.6382922808    0.3924781192
+O       -0.7532677435   -0.5977436946    1.6242661337
+H       -1.1270964192   -1.1360747191    0.9216713538
+H       -0.9145683612    0.3142108355    1.3543227139
+O        1.7432461436    1.0329531043    0.8734698943
+H        0.8919160889    1.4226131671    0.5922516340
+H        1.6591075679    0.9199403173    1.8231830638
+O       -0.3425825616    0.7875093223   -2.1532981090
+H        0.5932946226    0.9344604178   -2.3005287466
+H       -0.4430862327   -0.1553081381   -1.8808342800
+O       -0.3890755391   -1.7507151494   -1.2936845141
+H        0.4258212301   -1.7384930714   -0.7249150632
+H       -0.2330235341   -2.4101335708   -1.9709689332
+O       -0.7684571110    1.9104874356    0.2060699121
+H       -0.7370350487    1.5287921135   -0.7073699905
+H       -1.0716629303    2.8141331477    0.1011217724
+18   
+Iteration 39 Energy -30.49211549
+O        1.6847356144   -1.6001791216    0.3263781262
+H        1.2630449531   -1.8302611603    1.1589655151
+H        1.8506043602   -0.6383170918    0.3866245613
+O       -0.7445075079   -0.6958850045    1.5235809019
+H       -1.1220294300   -1.1802240393    0.7833151306
+H       -0.8293446641    0.2335954923    1.2775648335
+O        1.7869976772    1.0676639713    0.8598026592
+H        0.9388862562    1.4646023481    0.5878449333
+H        1.7355248953    1.0003688212    1.8159328383
+O       -0.3007380061    0.7990717822   -2.1506169116
+H        0.6436417195    0.9273085530   -2.2518771109
+H       -0.4336714893   -0.1375076617   -1.8692097514
+O       -0.4423344061   -1.7279976919   -1.2419547234
+H        0.3813819300   -1.7315990250   -0.6834405342
+H       -0.3262675958   -2.4177925717   -1.8966694883
+O       -0.7523862440    1.8955567177    0.2187325756
+H       -0.7083015357    1.5542923217   -0.7131704450
+H       -1.1892325560    2.7478074113    0.1647631126
+18   
+Iteration 40 Energy -30.49233774
+O        1.6491237841   -1.5676070024    0.3069474527
+H        1.2314980582   -1.8032747633    1.1412592475
+H        1.8270157393   -0.6094948558    0.3827473820
+O       -0.7401147970   -0.6835724655    1.5431727385
+H       -1.0942924586   -1.1735268722    0.7945785097
+H       -0.8182966112    0.2443118524    1.2875584585
+O        1.7969075173    1.0934910146    0.8933767795
+H        0.9397124846    1.4742628114    0.6297902922
+H        1.7695344378    1.0485208367    1.8515572575
+O       -0.2901369794    0.7846009476   -2.1468131354
+H        0.6599290290    0.8758795795   -2.2408429327
+H       -0.4548833833   -0.1538185656   -1.8965614866
+O       -0.4559798673   -1.7566422209   -1.2868740196
+H        0.3623519346   -1.7371579206   -0.7232830671
+H       -0.3270519161   -2.4574904160   -1.9270018079
+O       -0.7440892555    1.8840784609    0.2250698570
+H       -0.6857921771    1.5371244172   -0.7035386611
+H       -1.1894315686    2.7308192130    0.1654233583
+18   
+Iteration 41 Energy -30.49255949
+O        1.6564677201   -1.5399433385    0.2995458384
+H        1.1765243456   -1.7578688049    1.1079129294
+H        1.8438660337   -0.5830743283    0.3891124576
+O       -0.7466269176   -0.6882325481    1.5161859698
+H       -1.1197209328   -1.1841576673    0.7805352148
+H       -0.8111630072    0.2385653251    1.2487878956
+O        1.8162284397    1.1133498965    0.9184658554
+H        0.9508020932    1.4771853915    0.6603544213
+H        1.7981189260    1.0685092769    1.8766732685
+O       -0.2886452468    0.7765999648   -2.1361215743
+H        0.6642905036    0.8293431308   -2.2450997718
+H       -0.4747593166   -0.1604145513   -1.9046969472
+O       -0.4618100064   -1.7603600920   -1.2846532231
+H        0.3676544001   -1.7258695643   -0.7387685497
+H       -0.3476214992   -2.4778651070   -1.9079851389
+O       -0.7293192732    1.8762119171    0.2316951006
+H       -0.6655854611    1.5172084679   -0.6898854437
+H       -1.1926968301    2.7113166820    0.1745079202
+18   
+Iteration 42 Energy -30.49272956
+O        1.6353011159   -1.5293674800    0.3126048467
+H        1.1090325533   -1.7020385872    1.1049417657
+H        1.8615082457   -0.5792627806    0.3913972702
+O       -0.7705090076   -0.7159012132    1.4862248540
+H       -1.1145799347   -1.2054875088    0.7320705179
+H       -0.8181529934    0.2136676246    1.2228350925
+O        1.8431856250    1.1370173943    0.9045003913
+H        0.9670678731    1.4896721801    0.6670623806
+H        1.8598055361    1.1125868461    1.8631679842
+O       -0.2661546492    0.7829909384   -2.1302687537
+H        0.6901274770    0.8179241456   -2.2214975418
+H       -0.4702151437   -0.1525698807   -1.9143619598
+O       -0.4656822440   -1.7529580664   -1.2812745242
+H        0.3703947491   -1.7302256104   -0.7465377095
+H       -0.3915276351   -2.4981983196   -1.8770077366
+O       -0.7209472380    1.8574425399    0.2466702243
+H       -0.6563712105    1.5166937643   -0.6802860396
+H       -1.2262791481    2.6685180646    0.2163251605
+18   
+Iteration 43 Energy -30.49302976
+O        1.6053545747   -1.4974832884    0.3402555009
+H        0.9732332462   -1.5660182375    1.0727274193
+H        1.9032937239   -0.5651300834    0.3969969282
+O       -0.8439187584   -0.7781031889    1.4369626535
+H       -1.1359749942   -1.2312350877    0.6386548378
+H       -0.8482773908    0.1620219415    1.2064033585
+O        1.9044203532    1.1813353286    0.8761787609
+H        1.0077162656    1.5121172889    0.6841484389
+H        1.9875629200    1.1908481558    1.8311927625
+O       -0.2245581474    0.7902011973   -2.1156897963
+H        0.7345438535    0.8022710208   -2.1852031423
+H       -0.4553061720   -0.1421667758   -1.9249984337
+O       -0.4728339856   -1.7529465144   -1.2867339450
+H        0.3786699549   -1.7325252775   -0.7782994054
+H       -0.4680677471   -2.5502796885   -1.8151820936
+O       -0.6996998430    1.8194088746    0.2816911543
+H       -0.6314296140    1.5081253355   -0.6520571499
+H       -1.2787242686    2.5800630502    0.2895183741
+18   
+Iteration 44 Energy -30.49327402
+O        1.5757188358   -1.4807452124    0.3655688075
+H        0.8932670183   -1.4803636542    1.0585159342
+H        1.9273710104   -0.5672407158    0.4002010330
+O       -0.9059323350   -0.8048842108    1.4161920750
+H       -1.1677841016   -1.2456540208    0.5998264022
+H       -0.9054530411    0.1401379951    1.2029326622
+O        1.9493721963    1.2042577422    0.8486716375
+H        1.0374496192    1.5153692935    0.6985019146
+H        2.0874155091    1.2392012847    1.7965960343
+O       -0.2090776120    0.8016570586   -2.1073071907
+H        0.7496820857    0.8250875771   -2.1713550436
+H       -0.4365770204   -0.1337443118   -1.9336493500
+O       -0.4559749838   -1.7603992172   -1.3062925482
+H        0.3969077434   -1.7459907188   -0.8020679875
+H       -0.4909544917   -2.5875980207   -1.7852601755
+O       -0.6926487602    1.7891150832    0.3118838927
+H       -0.6165595003    1.4942586989   -0.6253554654
+H       -1.3002182011    2.5280394002    0.3289635907
+18   
+Iteration 45 Energy -30.49356537
+O        1.5512574136   -1.4740049286    0.3901117573
+H        0.8566158918   -1.4414496562    1.0716220087
+H        1.9282126387   -0.5738698013    0.3954152986
+O       -0.9419381153   -0.8204099563    1.4026637578
+H       -1.2147514908   -1.2568328344    0.5870904092
+H       -0.9457836549    0.1266575383    1.1959039049
+O        1.9804331329    1.2092438483    0.8250152803
+H        1.0623344737    1.5133925434    0.7087123394
+H        2.1619512373    1.2635903641    1.7648741057
+O       -0.2132767254    0.8128466495   -2.0985236973
+H        0.7416336626    0.8769200920   -2.1730590846
+H       -0.4113036571   -0.1309518302   -1.9329552809
+O       -0.4413422410   -1.7708211785   -1.3255570723
+H        0.3976169199   -1.7479575375   -0.7993456729
+H       -0.4680588906   -2.6125441703   -1.7797931969
+O       -0.6934116440    1.7714179484    0.3335219361
+H       -0.6058048767    1.4791902095   -0.6053919789
+H       -1.3083801039    2.5060867509    0.3362614087
+18   
+Iteration 46 Energy -30.49377600
+O        1.5281086438   -1.4633988741    0.4082919852
+H        0.8195062671   -1.4075720822    1.0743425120
+H        1.9154493584   -0.5716303709    0.3899853822
+O       -0.9693222561   -0.8367152288    1.4013788796
+H       -1.2698613874   -1.2631320274    0.5905348609
+H       -0.9617293428    0.1120701430    1.2003878584
+O        2.0039455301    1.2181485917    0.8046832876
+H        1.0817322422    1.5132882410    0.7099100715
+H        2.2110869428    1.2840477710    1.7386531701
+O       -0.2228923716    0.8173982840   -2.0828726899
+H        0.7271674255    0.9104502588   -2.1779457474
+H       -0.3954770246   -0.1347429836   -1.9348002162
+O       -0.4239030585   -1.7824848632   -1.3530721558
+H        0.3886224307   -1.7478771229   -0.7865240230
+H       -0.4204692273   -2.6328019912   -1.7925679556
+O       -0.6887056052    1.7576779088    0.3546033453
+H       -0.5924443827    1.4577109971   -0.5846829856
+H       -1.2948102137    2.5000673998    0.3362606436
+18   
+Iteration 47 Energy -30.49390456
+O        1.5151763245   -1.4722966371    0.4273075691
+H        0.8187632027   -1.4216893769    1.1061517946
+H        1.8926010433   -0.5772022637    0.3894543682
+O       -0.9745862988   -0.8270212301    1.4189731929
+H       -1.3062431835   -1.2650778420    0.6276930722
+H       -0.9722976975    0.1193455290    1.2051241210
+O        1.9993913134    1.2099058111    0.7786075788
+H        1.0740303253    1.4988183642    0.7009413305
+H        2.2240206410    1.2793125885    1.7083131880
+O       -0.2378450382    0.8235800069   -2.0717985280
+H        0.7073526740    0.9386770543   -2.1903126069
+H       -0.3857860504   -0.1357500392   -1.9416408664
+O       -0.3970784510   -1.7843365469   -1.3801471956
+H        0.3843796028   -1.7448618985   -0.7706899893
+H       -0.3514179998   -2.6303558469   -1.8256384370
+O       -0.6934524031    1.7533819163    0.3620909418
+H       -0.5995091662    1.4417826369   -0.5764116772
+H       -1.2614948677    2.5242918251    0.3285483662
+18   
+Iteration 48 Energy -30.49395071
+O        1.4658726099   -1.4593955031    0.4743169386
+H        0.7309265178   -1.3593080089    1.1076387834
+H        1.8658292691   -0.5761965073    0.4147417451
+O       -1.0085947332   -0.8672094760    1.4012769943
+H       -1.3824084718   -1.2774930647    0.6147616168
+H       -0.9628351739    0.0814025848    1.1994500122
+O        2.0297648175    1.2332170195    0.7346518850
+H        1.0964188044    1.5035022535    0.7017963402
+H        2.3091823670    1.3343800740    1.6461650207
+O       -0.2328236915    0.8294757596   -2.0485870773
+H        0.7096989744    0.9506318898   -2.1858900714
+H       -0.3726543624   -0.1349584174   -1.9548628657
+O       -0.3688678113   -1.7896043432   -1.4173873454
+H        0.3750395829   -1.7428532034   -0.7611278197
+H       -0.2983284594   -2.6452593311   -1.8403522726
+O       -0.6807821493    1.7292024467    0.3928786132
+H       -0.5910403085    1.4212764616   -0.5500113805
+H       -1.2483938106    2.4996934165    0.3671071060
+18   
+Iteration 49 Energy -30.49410102
+O        1.4857398892   -1.4829284235    0.4682948354
+H        0.7632844083   -1.4152288945    1.1188295080
+H        1.8626328063   -0.5865451946    0.4219332587
+O       -1.0042974120   -0.8435010654    1.4297979008
+H       -1.3885755515   -1.2610870513    0.6529211861
+H       -0.9719859188    0.1041448665    1.2238600440
+O        2.0087521239    1.2158189417    0.7218900940
+H        1.0766827634    1.4927325222    0.6741153192
+H        2.2710822855    1.3101208657    1.6392313494
+O       -0.2428660632    0.8292598540   -2.0545318964
+H        0.6994999325    0.9473996610   -2.1967296120
+H       -0.3808836109   -0.1352191647   -1.9509612028
+O       -0.3491349080   -1.7791665782   -1.4170544248
+H        0.3879236099   -1.7438337448   -0.7518773123
+H       -0.2634225969   -2.6185209559   -1.8689775862
+O       -0.6867306728    1.7397687972    0.3844366715
+H       -0.6046714239    1.4278756118   -0.5564142179
+H       -1.2270256903    2.5294140038    0.3578023083
+18   
+Iteration 50 Energy -30.49417906
+O        1.4765154183   -1.4939264402    0.4816985144
+H        0.7589340389   -1.4295757808    1.1378185197
+H        1.8508748753   -0.5949739431    0.4349390540
+O       -1.0064827412   -0.8362621007    1.4403050154
+H       -1.3782888311   -1.2629744240    0.6623204441
+H       -0.9774910529    0.1097229402    1.2270782242
+O        2.0018119623    1.2066139637    0.7027991961
+H        1.0691666859    1.4870201942    0.6691657284
+H        2.2859711909    1.3196703638    1.6112392811
+O       -0.2370236287    0.8346987195   -2.0569393716
+H        0.7069355052    0.9513965320   -2.1894690900
+H       -0.3752497359   -0.1294837411   -1.9518876821
+O       -0.3445967381   -1.7758610378   -1.4232187039
+H        0.3921932884   -1.7431665830   -0.7585149596
+H       -0.2543363019   -2.6084326562   -1.8861947201
+O       -0.6900058513    1.7361804759    0.3834564680
+H       -0.6118741748    1.4340014300   -0.5590415384
+H       -1.2310499387    2.5258561384    0.3710118430
+18   
+Iteration 51 Energy -30.49428947
+O        1.4539957907   -1.5156681647    0.5150280435
+H        0.7256536222   -1.4466254454    1.1589904418
+H        1.8262557488   -0.6146414328    0.4645296249
+O       -1.0277366462   -0.8394960021    1.4519571379
+H       -1.4035331967   -1.2675860896    0.6768780649
+H       -0.9854945212    0.1044661928    1.2319303273
+O        2.0022575265    1.1898567859    0.6514957784
+H        1.0708429133    1.4796345251    0.6458867146
+H        2.3328269814    1.3496326518    1.5365427166
+O       -0.2283922828    0.8468046441   -2.0546210065
+H        0.7168993054    0.9648688683   -2.1756996143
+H       -0.3635875956   -0.1179949861   -1.9453922883
+O       -0.3228604761   -1.7641150618   -1.4302499402
+H        0.4018247676   -1.7422050595   -0.7520004020
+H       -0.2120950700   -2.5779459674   -1.9209376588
+O       -0.6910016324    1.7284526389    0.3929547123
+H       -0.6186326282    1.4410399936   -0.5527302430
+H       -1.2412186358    2.5120259600    0.4020038138
+18   
+Iteration 52 Energy -30.49438229
+O        1.4241827521   -1.5382160357    0.5572711474
+H        0.6800771993   -1.4544886083    1.1816241516
+H        1.7978079739   -0.6387605128    0.4934493635
+O       -1.0601590118   -0.8468994343    1.4640191891
+H       -1.4405234328   -1.2755758396    0.6917944002
+H       -0.9969735251    0.0942144288    1.2349571273
+O        2.0080822639    1.1675604445    0.5900505636
+H        1.0800942461    1.4661036045    0.6204292688
+H        2.3971470286    1.3903945110    1.4365417877
+O       -0.2190181906    0.8623201775   -2.0452692293
+H        0.7269504025    0.9885522353   -2.1516597021
+H       -0.3460723858   -0.1043307151   -1.9342116098
+O       -0.2998699144   -1.7522029282   -1.4387465017
+H        0.4066137461   -1.7433653385   -0.7407104441
+H       -0.1538237317   -2.5388703990   -1.9633082039
+O       -0.6912797158    1.7179369406    0.4078338053
+H       -0.6206409634    1.4456401656   -0.5422990901
+H       -1.2565907702    2.4904913548    0.4348001996
+18   
+Iteration 53 Energy -30.49443927
+O        1.4046357104   -1.5506818815    0.5791337132
+H        0.6523079265   -1.4578780631    1.1922773457
+H        1.7793855343   -0.6535965296    0.5052692588
+O       -1.0785070009   -0.8487029176    1.4723917860
+H       -1.4656047752   -1.2768029796    0.7033184721
+H       -1.0026716800    0.0904906940    1.2376125284
+O        2.0100273761    1.1475922485    0.5553514215
+H        1.0866223650    1.4542968820    0.6053785241
+H        2.4347005732    1.4151559746    1.3711785342
+O       -0.2153790785    0.8689994804   -2.0369904781
+H        0.7307290766    1.0035647823   -2.1312722612
+H       -0.3361018894   -0.0989476666   -1.9219904392
+O       -0.2893102151   -1.7482893261   -1.4392214702
+H        0.4057144291   -1.7492901922   -0.7289805482
+H       -0.1061035845   -2.5025407616   -1.9988509571
+O       -0.6901129979    1.7138585926    0.4181617813
+H       -0.6200785334    1.4435091299   -0.5338154124
+H       -1.2642492653    2.4797665844    0.4476144241
+18   
+Iteration 54 Energy -30.49447469
+O        1.3940988277   -1.5607703758    0.5917243937
+H        0.6380253133   -1.4550575437    1.1985279089
+H        1.7765255877   -0.6690036011    0.5094989302
+O       -1.0916521287   -0.8459399441    1.4776613134
+H       -1.4807250853   -1.2745941859    0.7099734304
+H       -1.0118441908    0.0928097913    1.2408405121
+O        2.0117298380    1.1346651706    0.5337668663
+H        1.0891538743    1.4381990435    0.5969401763
+H        2.4552353472    1.4325560886    1.3289036528
+O       -0.2149985881    0.8710299576   -2.0266707857
+H        0.7312453067    1.0118929721   -2.1111631600
+H       -0.3310533061   -0.0982071766   -1.9121544176
+O       -0.2837761928   -1.7475182461   -1.4418602699
+H        0.4012182185   -1.7549282632   -0.7212110290
+H       -0.0699132434   -2.4756514487   -2.0249819552
+O       -0.6910729019    1.7125998448    0.4247543363
+H       -0.6191251272    1.4413147922   -0.5286228781
+H       -1.2670675783    2.4771071754    0.4506391979
+18   
+Iteration 55 Energy -30.49449723
+O        1.3922275941   -1.5625182445    0.5863475208
+H        0.6394288585   -1.4534454944    1.1967173712
+H        1.7799938101   -0.6737397305    0.5040694394
+O       -1.0870381883   -0.8393363044    1.4788752949
+H       -1.4793148068   -1.2672723512    0.7123698319
+H       -1.0119545398    0.1002941088    1.2440291712
+O        2.0085956810    1.1293319199    0.5352640560
+H        1.0856016397    1.4307985839    0.5968865828
+H        2.4515499355    1.4367461731    1.3272230121
+O       -0.2171073064    0.8635016063   -2.0207087335
+H        0.7298043374    1.0043119287   -2.0983700524
+H       -0.3352210014   -0.1058223826   -1.9041695495
+O       -0.2892241855   -1.7538265345   -1.4406550940
+H        0.3937107451   -1.7621473848   -0.7176607621
+H       -0.0513412560   -2.4575317534   -2.0442807923
+O       -0.6914061885    1.7176247580    0.4253570565
+H       -0.6204759030    1.4371404358   -0.5265702824
+H       -1.2618252548    2.4863947168    0.4418421523
+18   
+Iteration 56 Energy -30.49451129
+O        1.3916674092   -1.5650059951    0.5840819268
+H        0.6401202427   -1.4478117652    1.1950745263
+H        1.7888015324   -0.6804043055    0.5018634789
+O       -1.0857577145   -0.8349781575    1.4771353493
+H       -1.4771674681   -1.2633438062    0.7104145087
+H       -1.0167333631    0.1057903482    1.2451910082
+O        2.0086956929    1.1314257355    0.5347740822
+H        1.0829994241    1.4251503761    0.5980937567
+H        2.4492714143    1.4415796313    1.3270067929
+O       -0.2178916074    0.8571184460   -2.0140598918
+H        0.7298036981    0.9960193780   -2.0863172494
+H       -0.3383907260   -0.1124325863   -1.8993267913
+O       -0.2923104961   -1.7588528181   -1.4434987370
+H        0.3883618568   -1.7666758310   -0.7182767000
+H       -0.0416300738   -2.4509196984   -2.0553545459
+O       -0.6936191691    1.7213272140    0.4261503728
+H       -0.6237547685    1.4368459464   -0.5249401236
+H       -1.2564619131    2.4956719387    0.4385544590
+18   
+Iteration 57 Energy -30.49451875
+O        1.3943335346   -1.5631199652    0.5772798741
+H        0.6451535439   -1.4464985563    1.1914059194
+H        1.7932630373   -0.6786191079    0.4980857454
+O       -1.0793648236   -0.8325527436    1.4747662601
+H       -1.4713510954   -1.2607746763    0.7082409647
+H       -1.0151931579    0.1089214824    1.2452536056
+O        2.0060645960    1.1353427763    0.5401269294
+H        1.0791981040    1.4280668185    0.5997923440
+H        2.4404557145    1.4382256649    1.3385247532
+O       -0.2182668939    0.8501240458   -2.0114043080
+H        0.7302537461    0.9847070174   -2.0808199426
+H       -0.3429896295   -0.1189814335   -1.8960892805
+O       -0.2974503242   -1.7651769942   -1.4426913441
+H        0.3863054900   -1.7701553998   -0.7206063595
+H       -0.0423681099   -2.4508116771   -2.0599151749
+O       -0.6949482680    1.7264572542    0.4245260783
+H       -0.6273096309    1.4387142412   -0.5250563948
+H       -1.2497818622    2.5066353039    0.4351465530
+18   
+Iteration 58 Energy -30.49452372
+O        1.3945356225   -1.5614652596    0.5753913622
+H        0.6452043861   -1.4446940128    1.1894061654
+H        1.7935716051   -0.6766497717    0.4965784142
+O       -1.0786781377   -0.8324484988    1.4731311260
+H       -1.4711393553   -1.2613684417    0.7072898579
+H       -1.0167795525    0.1091419022    1.2441723399
+O        2.0052585567    1.1394395200    0.5384393398
+H        1.0779862144    1.4320605987    0.5996582778
+H        2.4393815477    1.4370328626    1.3389060602
+O       -0.2169532627    0.8463727974   -2.0076888321
+H        0.7321200684    0.9784924144   -2.0741605298
+H       -0.3440507347   -0.1226380716   -1.8933769082
+O       -0.2984601519   -1.7703330821   -1.4441241333
+H        0.3858754504   -1.7737418606   -0.7228470215
+H       -0.0408236134   -2.4531503731   -2.0633905319
+O       -0.6963662493    1.7292375547    0.4256649372
+H       -0.6303724583    1.4408898869   -0.5231553790
+H       -1.2443059648    2.5143258860    0.4366716780
+18   
+Iteration 59 Energy -30.49452946
+O        1.3938271985   -1.5590295129    0.5732418202
+H        0.6443924554   -1.4427812745    1.1871817061
+H        1.7909557607   -0.6733458892    0.4928708269
+O       -1.0804751087   -0.8333185725    1.4712625619
+H       -1.4731572315   -1.2626645857    0.7058085171
+H       -1.0193544106    0.1082803891    1.2428152240
+O        2.0038339211    1.1435625659    0.5324945699
+H        1.0769854519    1.4374158717    0.5983952399
+H        2.4413311429    1.4362203498    1.3328899739
+O       -0.2127886669    0.8426143766   -2.0011896754
+H        0.7371253778    0.9720316432   -2.0609290784
+H       -0.3430490615   -0.1262353344   -1.8889002317
+O       -0.2992507211   -1.7765797798   -1.4452992792
+H        0.3859007374   -1.7783261814   -0.7251247666
+H       -0.0389810515   -2.4560602317   -2.0671515848
+O       -0.6982022007    1.7325995156    0.4283412645
+H       -0.6328073658    1.4443148694   -0.5199412287
+H       -1.2402822569    2.5218058317    0.4398003634
+18   
+Iteration 60 Energy -30.49453756
+O        1.3909192705   -1.5552588464    0.5717894318
+H        0.6404078490   -1.4396058587    1.1843875316
+H        1.7841324782   -0.6682881430    0.4867337670
+O       -1.0862666262   -0.8349230717    1.4685759945
+H       -1.4789299218   -1.2645342379    0.7033047424
+H       -1.0255359302    0.1067459143    1.2408647852
+O        2.0018757489    1.1485548330    0.5179301227
+H        1.0764072912    1.4441638365    0.5956497139
+H        2.4497073061    1.4375577628    1.3138924819
+O       -0.2032709241    0.8389054498   -1.9891297192
+H        0.7479585389    0.9649589260   -2.0346986691
+H       -0.3384066482   -0.1297983466   -1.8816248810
+O       -0.2993729060   -1.7851374088   -1.4483582504
+H        0.3849272520   -1.7858774159   -0.7276801557
+H       -0.0346815639   -2.4601191420   -2.0732623558
+O       -0.7011892138    1.7362023786    0.4350746995
+H       -0.6351377278    1.4476088774   -0.5128068023
+H       -1.2375403021    2.5293485436    0.4459237860
+18   
+Iteration 61 Energy -30.49454780
+O        1.3869913590   -1.5516970123    0.5699379473
+H        0.6359042970   -1.4366207570    1.1816730251
+H        1.7745784957   -0.6632736988    0.4771163474
+O       -1.0949908605   -0.8374316279    1.4639673262
+H       -1.4852356641   -1.2654799999    0.6965477851
+H       -1.0340109881    0.1049321558    1.2393923170
+O        1.9981166890    1.1526863461    0.4945590385
+H        1.0753835093    1.4505906434    0.5911032252
+H        2.4634298055    1.4408386481    1.2807394707
+O       -0.1857826706    0.8364500231   -1.9717132614
+H        0.7671422906    0.9575242300   -1.9917480852
+H       -0.3285831946   -0.1317718398   -1.8718360355
+O       -0.3010267698   -1.7930654618   -1.4503056712
+H        0.3829860331   -1.7941867309   -0.7296144238
+H       -0.0338884410   -2.4642232456   -2.0783116959
+O       -0.7061911892    1.7401680071    0.4445368656
+H       -0.6362528904    1.4517639082   -0.5033770542
+H       -1.2425658401    2.5333004631    0.4538991019
+18   
+Iteration 62 Energy -30.49455964
+O        1.3817734653   -1.5491320232    0.5694558320
+H        0.6292302538   -1.4341114574    1.1791928008
+H        1.7626414001   -0.6592849583    0.4664365389
+O       -1.1056240491   -0.8403507436    1.4570463616
+H       -1.4908588132   -1.2647988799    0.6850223238
+H       -1.0453612363    0.1035867350    1.2385312102
+O        1.9920912105    1.1551030129    0.4606987452
+H        1.0740033420    1.4555478550    0.5852501833
+H        2.4839715484    1.4470895051    1.2291088986
+O       -0.1584770763    0.8368858992   -1.9490537614
+H        0.7956947781    0.9504829734   -1.9303661153
+H       -0.3124380643   -0.1303823518   -1.8606130046
+O       -0.3043916541   -1.7989649632   -1.4519427422
+H        0.3785707232   -1.8031571649   -0.7303647006
+H       -0.0367639477   -2.4675273705   -2.0824982854
+O       -0.7141885962    1.7431224138    0.4575371029
+H       -0.6367348865    1.4546972429   -0.4906100819
+H       -1.2571344271    2.5316983261    0.4637349170
+18   
+Iteration 63 Energy -30.49456933
+O        1.3798915290   -1.5505604290    0.5695913093
+H        0.6268568032   -1.4352874830    1.1786535189
+H        1.7568742343   -0.6600549877    0.4607102297
+O       -1.1098573841   -0.8424112833    1.4506887749
+H       -1.4896257015   -1.2619494830    0.6731649679
+H       -1.0510082128    0.1034503467    1.2393410150
+O        1.9858305221    1.1535001684    0.4370188160
+H        1.0717916770    1.4557149367    0.5820220899
+H        2.4977141298    1.4519999511    1.1897312732
+O       -0.1353514505    0.8407989152   -1.9349430984
+H        0.8187810092    0.9474748261   -1.8847832385
+H       -0.2988110465   -0.1252055942   -1.8549268345
+O       -0.3094172528   -1.7968936242   -1.4498280823
+H        0.3745344617   -1.8054047400   -0.7292056941
+H       -0.0474272575   -2.4680265509   -2.0800006450
+O       -0.7217753756    1.7436881023    0.4648134036
+H       -0.6355389307    1.4564088871   -0.4836834597
+H       -1.2774577834    2.5232620927    0.4682018770
+18   
+Iteration 64 Energy -30.49457745
+O        1.3809071159   -1.5554172683    0.5710977919
+H        0.6273723172   -1.4392634045    1.1796620418
+H        1.7579190618   -0.6650562284    0.4620417217
+O       -1.1069520478   -0.8429381846    1.4469068388
+H       -1.4831352375   -1.2584533691    0.6654014629
+H       -1.0508427233    0.1045507139    1.2411156087
+O        1.9809749621    1.1489576894    0.4278861859
+H        1.0689990862    1.4516770733    0.5829603617
+H        2.5037243992    1.4557287986    1.1697355286
+O       -0.1217995694    0.8471822889   -1.9319234455
+H        0.8320650663    0.9489848797   -1.8652904102
+H       -0.2913532239   -0.1177303048   -1.8556125981
+O       -0.3141902875   -1.7889613552   -1.4463494263
+H        0.3710442076   -1.8021330383   -0.7269113108
+H       -0.0605147430   -2.4657372850   -2.0738468627
+O       -0.7278402592    1.7417513939    0.4658349639
+H       -0.6339704715    1.4554488113   -0.4826316537
+H       -1.2964036821    2.5119128402    0.4664894241
+18   
+Iteration 65 Energy -30.49458097
+O        1.3825258188   -1.5605660566    0.5717315022
+H        0.6295445499   -1.4432342209    1.1810180263
+H        1.7612808424   -0.6706639111    0.4645076375
+O       -1.1022530354   -0.8430041071    1.4464902958
+H       -1.4772515138   -1.2569555742    0.6635586452
+H       -1.0482447653    0.1051678294    1.2431117726
+O        1.9777975491    1.1458471442    0.4273026714
+H        1.0659469029    1.4484273421    0.5839889635
+H        2.5031376854    1.4580081086    1.1650058710
+O       -0.1170752742    0.8506607638   -1.9333756499
+H        0.8367129076    0.9501715108   -1.8619462201
+H       -0.2890889586   -0.1137454385   -1.8569699751
+O       -0.3171599989   -1.7835568634   -1.4436504416
+H        0.3695659822   -1.7996844770   -0.7257568084
+H       -0.0680551935   -2.4620772135   -2.0710941842
+O       -0.7318854314    1.7415349854    0.4637946662
+H       -0.6343432442    1.4559527144   -0.4842816887
+H       -1.3051508522    2.5082215146    0.4631311391
+18   
+Iteration 66 Energy -30.49458314
+O        1.3837064278   -1.5635101670    0.5710071176
+H        0.6305161347   -1.4454015666    1.1800925244
+H        1.7634483288   -0.6738042949    0.4651999246
+O       -1.0985756468   -0.8431149010    1.4469047284
+H       -1.4739928471   -1.2569144567    0.6640963128
+H       -1.0470304239    0.1053175550    1.2444483210
+O        1.9747382901    1.1450662592    0.4264472835
+H        1.0628840455    1.4471578745    0.5850336662
+H        2.5021333703    1.4605667419    1.1611970227
+O       -0.1126171106    0.8519540432   -1.9326107940
+H        0.8410892019    0.9492002324   -1.8570394693
+H       -0.2869770055   -0.1120818653   -1.8569445328
+O       -0.3193925927   -1.7820142733   -1.4428736140
+H        0.3685581451   -1.7997617727   -0.7263667669
+H       -0.0728268023   -2.4607328188   -2.0711107451
+O       -0.7358097866    1.7422576405    0.4629772503
+H       -0.6356178104    1.4566993441   -0.4843935697
+H       -1.3082299474    2.5096204764    0.4605015632
+18   
+Iteration 67 Energy -30.49458518
+O        1.3847224483   -1.5659908974    0.5690987987
+H        0.6317499935   -1.4477163541    1.1785341865
+H        1.7648905230   -0.6763747966    0.4645150533
+O       -1.0948803975   -0.8437400416    1.4485792452
+H       -1.4726578425   -1.2578459954    0.6670855624
+H       -1.0457287327    0.1047190828    1.2463166509
+O        1.9715653374    1.1452896583    0.4266684484
+H        1.0595382832    1.4467667457    0.5861636152
+H        2.5002021978    1.4644644565    1.1588815277
+O       -0.1083561726    0.8525211464   -1.9314632287
+H        0.8452192824    0.9482655728   -1.8524903478
+H       -0.2844793341   -0.1112530093   -1.8566561356
+O       -0.3211344218   -1.7816412321   -1.4432029836
+H        0.3680520883   -1.8009105348   -0.7281319835
+H       -0.0772560261   -2.4605973861   -2.0722399522
+O       -0.7398789555    1.7432150805    0.4620684064
+H       -0.6370925966    1.4578525110   -0.4846332851
+H       -1.3084717036    2.5134800444    0.4574726447
+18   
+Iteration 68 Energy -30.49458682
+O        1.3855338059   -1.5666405276    0.5662271752
+H        0.6324616841   -1.4484214010    1.1755940260
+H        1.7656574839   -0.6770398989    0.4623243169
+O       -1.0924607836   -0.8444822801    1.4509217094
+H       -1.4735630145   -1.2596115698    0.6716093860
+H       -1.0455585227    0.1038048028    1.2478630671
+O        1.9690334338    1.1464396480    0.4277710583
+H        1.0566535492    1.4467624926    0.5876247312
+H        2.4981370489    1.4689423129    1.1581691330
+O       -0.1046471847    0.8525389696   -1.9299830409
+H        0.8487885049    0.9473369955   -1.8482078814
+H       -0.2820180033   -0.1110601094   -1.8566106968
+O       -0.3222466955   -1.7826426712   -1.4447135009
+H        0.3678711086   -1.8024268971   -0.7307124415
+H       -0.0809197944   -2.4626183399   -2.0736236956
+O       -0.7429517012    1.7435505769    0.4618058778
+H       -0.6382015511    1.4578620086   -0.4844025690
+H       -1.3055653976    2.5182099391    0.4549095681
+18   
+Iteration 69 Energy -30.49458786
+O        1.3856039726   -1.5666442546    0.5639826252
+H        0.6330474715   -1.4489702685    1.1740191431
+H        1.7652072646   -0.6769690582    0.4600101295
+O       -1.0915601990   -0.8453862044    1.4533277397
+H       -1.4760697256   -1.2612596486    0.6761170782
+H       -1.0456755763    0.1026832039    1.2492908890
+O        1.9676909476    1.1472933375    0.4286807612
+H        1.0548676234    1.4463867809    0.5880351660
+H        2.4965804583    1.4733700332    1.1576522193
+O       -0.1023202225    0.8525913756   -1.9291751111
+H        0.8509114779    0.9474638940   -1.8449850269
+H       -0.2799930674   -0.1109783185   -1.8568997169
+O       -0.3225116978   -1.7832795146   -1.4465572274
+H        0.3676799660   -1.8035440731   -0.7326537625
+H       -0.0825400902   -2.4641247027   -2.0750326484
+O       -0.7443118341    1.7430872699    0.4616913562
+H       -0.6386739793    1.4574530885   -0.4846182210
+H       -1.3019288188    2.5213311105    0.4536808296
+18   
+Iteration 70 Energy -30.49458833
+O        1.3856680135   -1.5656531145    0.5625952246
+H        0.6332363217   -1.4482501579    1.1727954887
+H        1.7652026446   -0.6759792023    0.4587352445
+O       -1.0918172728   -0.8459686624    1.4544614018
+H       -1.4778673969   -1.2624663591    0.6783552015
+H       -1.0462458523    0.1019372835    1.2495341736
+O        1.9676965073    1.1478043515    0.4299586887
+H        1.0543968166    1.4457798116    0.5884701307
+H        2.4957691393    1.4757625884    1.1586946149
+O       -0.1016014853    0.8527251353   -1.9294871187
+H        0.8515555370    0.9474880181   -1.8440772762
+H       -0.2795085006   -0.1107873735   -1.8578481736
+O       -0.3227257623   -1.7833619909   -1.4474461088
+H        0.3675245467   -1.8030879778   -0.7335467301
+H       -0.0836025521   -2.4655449690   -2.0747801695
+O       -0.7439413742    1.7419531631    0.4615873490
+H       -0.6384447024    1.4563730247   -0.4850120271
+H       -1.2992906570    2.5217804823    0.4535763089
+18   
+Iteration 71 Energy -30.49458858
+O        1.3852181236   -1.5653637292    0.5624890484
+H        0.6332240443   -1.4482537554    1.1732354426
+H        1.7647274176   -0.6756872077    0.4585581713
+O       -1.0924871046   -0.8466360921    1.4550177107
+H       -1.4791654978   -1.2632845028    0.6793158592
+H       -1.0467972876    0.1012068182    1.2497363566
+O        1.9678478659    1.1477345278    0.4293573803
+H        1.0543296832    1.4450507457    0.5878965480
+H        2.4960368776    1.4776114598    1.1571454169
+O       -0.1007194111    0.8532049428   -1.9298144773
+H        0.8522906068    0.9477712098   -1.8423105666
+H       -0.2789620252   -0.1102604676   -1.8585174084
+O       -0.3228827129   -1.7827016793   -1.4478389249
+H        0.3669464980   -1.8024618539   -0.7334699106
+H       -0.0834644392   -2.4651685575   -2.0747484794
+O       -0.7435211122    1.7408598868    0.4616030036
+H       -0.6383721072    1.4557735996   -0.4853845050
+H       -1.2982454481    2.5211087059    0.4542955574
+18   
+Iteration 72 Energy -30.49458876
+O        1.3852080485   -1.5647128489    0.5622850125
+H        0.6334393834   -1.4478737101    1.1733476722
+H        1.7651373321   -0.6750966044    0.4590752848
+O       -1.0927920869   -0.8472735441    1.4553276123
+H       -1.4796353833   -1.2642693670    0.6798964346
+H       -1.0470577932    0.1004670143    1.2495448427
+O        1.9683022580    1.1478185833    0.4300725385
+H        1.0543741331    1.4444411404    0.5878345262
+H        2.4957039156    1.4785599060    1.1580380446
+O       -0.1007959110    0.8535580490   -1.9310341293
+H        0.8522205477    0.9476577887   -1.8429269304
+H       -0.2794690317   -0.1098152645   -1.8596639840
+O       -0.3233675575   -1.7818254755   -1.4476440350
+H        0.3665007594   -1.8009722425   -0.7332733813
+H       -0.0839303554   -2.4649806924   -2.0737990401
+O       -0.7427316822    1.7396139637    0.4610695211
+H       -0.6380743895    1.4550466605   -0.4861715990
+H       -1.2970282162    2.5201606944    0.4545878323
diff --git a/examples/water6_ASE-XTB/water6.xyz b/examples/water6_ASE-XTB/water6.xyz
new file mode 100644
index 00000000..1e7a1fc4
--- /dev/null
+++ b/examples/water6_ASE-XTB/water6.xyz
@@ -0,0 +1,20 @@
+18
+
+O        0.8559100000   -1.3823600000    0.3174600000
+H        1.6752400000   -1.8477400000    0.4858000000
+H        1.1176100000   -0.4684300000    0.2057500000
+O       -1.0986300000   -0.8583700000    2.1731900000
+H       -0.4031000000   -1.1460800000    1.5818400000
+H       -1.0851100000    0.0968300000    2.1128200000
+O        1.8644800000    1.2201800000    1.3331100000
+H        2.0104700000    1.8829200000    0.6580600000
+H        2.6420500000    0.6632600000    1.2947900000
+O        0.4360100000    0.8591100000   -1.7990100000
+H        1.2952700000    0.5943600000   -1.4706600000
+H        0.1355600000    0.1112200000   -2.3153700000
+O       -0.8009300000   -2.0911300000   -1.5730000000
+H       -0.2203200000   -1.8297700000   -0.8582800000
+H       -0.3280600000   -1.8458100000   -2.3682600000
+O       -1.4967600000    2.2679100000   -0.3295400000
+H       -0.8467900000    1.6940800000   -0.7351300000
+H       -2.3252600000    1.7984600000   -0.4267000000
diff --git a/geometric/ase_engine.py b/geometric/ase_engine.py
new file mode 100644
index 00000000..e1ca1fd6
--- /dev/null
+++ b/geometric/ase_engine.py
@@ -0,0 +1,111 @@
+"""
+ASE-engine, perform energy and force calculations with ASE-compatible calculators
+
+Copyright 2021-2022 Tamas K. Stenczel
+"""
+
+# python 2 madness
+try:
+    ModuleNotFoundError
+except NameError: # pragma: no cover
+    ModuleNotFoundError = ImportError
+
+try:
+    from ase.calculators.calculator import Calculator
+    from ase import Atoms
+    from ase import units
+except (ModuleNotFoundError, ImportError): # pragma: no cover
+    Calculator = None
+    Atoms = None
+    units = None
+
+import importlib
+
+from .engine import Engine, EngineError
+from .molecule import Molecule
+
+
+class EngineASE(Engine):
+    def __init__(self, molecule: Molecule, calculator: Calculator):
+        super().__init__(molecule)
+
+        self.calculator = calculator
+        self.ase_atoms = Atoms(self.M.elem, positions=self.M.Data.get("xyzs")[0])
+        self.ase_atoms.calc = self.calculator
+
+    @classmethod
+    def from_calculator_constructor(cls, molecule: Molecule, calculator, *args, **kwargs):
+        return cls(molecule, calculator(*args, **kwargs))
+
+    @classmethod
+    def from_calculator_string(cls, molecule: Molecule, calculator_import: str, *args, **kwargs):
+        # this imports the calculator
+        module_name = ".".join(calculator_import.split(".")[:-1])
+        class_name = calculator_import.split(".")[-1]
+
+        # import the module of the calculator
+        try:
+            module = importlib.import_module(module_name)
+        except ModuleNotFoundError:
+            raise EngineError("ASE-calculator's module is not found: {}".format(class_name))
+
+        # class of the calculator
+        if hasattr(module, class_name):
+            calc_class = getattr(module, class_name)
+        else:
+            raise EngineError("ASE-calculator's class ({}) not found in module {}".format(class_name, module_name))
+
+        if not issubclass(calc_class, Calculator):
+            raise EngineError("Not an ASE calculator class ({}) found in module ({})".format(class_name, module_name))
+
+        # construct from the constructor
+        return cls.from_calculator_constructor(molecule, calc_class, *args, **kwargs)
+
+    def update_atoms(self, coords):
+        # sets the positions, given in Bohr
+        self.ase_atoms.set_positions(coords.reshape(-1, 3) * units.Bohr)
+
+    def calc_new(self, coords, dirname):
+        """
+        Top-level method for a single-point calculation.
+        Calculation will be skipped if results are contained in the hash table,
+        and optionally, can skip calculation if output exists on disk (which is
+        useful in the case of restarting a crashed Hessian calculation)
+
+        Parameters
+        ----------
+        coords : np.array
+            1-dimensional array of shape (3*N_atoms) containing atomic coordinates in Bohr
+        dirname : str
+            Relative path containing calculation files
+
+        Returns
+        -------
+        result : dict
+            Dictionary containing results:
+            result['energy'] = float
+                Energy in atomic units
+            result['gradient'] = np.array
+                1-dimensional array of same shape as coords, containing nuclear gradients in a.u.
+            result['s2'] = float
+                Optional output containing expectation value of <S^2> operator, used in
+                crossing point optimizations
+        """
+
+        self.update_atoms(coords)
+
+        # the calculation
+        forces = self.calculator.get_forces(self.ase_atoms)
+        energy = self.calculator.get_potential_energy(self.ase_atoms)
+
+        return {
+            "energy": energy / units.Hartree,  # eV -> Ha
+            "gradient": - forces.flatten() / units.Hartree * units.Bohr  # eV/A -> Ha/Bohr
+        }
+
+    def calc_wq_new(self, coords, dirname):
+        raise NotImplementedError
+
+    def copy_scratch(self, src, dest):
+        # this does nothing for ASE for now
+        return
diff --git a/geometric/data/hcn_ts_optim_xtb.xyz b/geometric/data/hcn_ts_optim_xtb.xyz
new file mode 100644
index 00000000..61fc3a16
--- /dev/null
+++ b/geometric/data/hcn_ts_optim_xtb.xyz
@@ -0,0 +1,5 @@
+3
+Properties=species:S:1:pos:R:3 pbc="F F F" comment="TS with GFN2-xTB" energy=-5.38737353 gibbs_free_energy=-5.39851798
+C        0.0761984308    0.0000668429   -0.0165564444
+N        0.6133251472   -0.0000980076    1.0596943790
+H       -0.6900325422   -0.0001397427    0.8571883967
diff --git a/geometric/data/hcn_tsguess.xyz b/geometric/data/hcn_tsguess.xyz
new file mode 100644
index 00000000..aa9419bf
--- /dev/null
+++ b/geometric/data/hcn_tsguess.xyz
@@ -0,0 +1,5 @@
+3
+Properties=species:S:1:pos:R:3 pbc="F F F" comment="Written for XTB+ASE test"
+C  0.00 0.00 0.00
+N  0.60 0.00 1.10
+H -0.60 0.00 0.80
diff --git a/geometric/params.py b/geometric/params.py
index 5b9ea8b4..3aa8dd75 100644
--- a/geometric/params.py
+++ b/geometric/params.py
@@ -128,7 +128,7 @@ def __init__(self, **kwargs):
         # Perform a frequency analysis whenever a cartesian Hessian is computed
         self.frequency = kwargs.get('frequency', None)
         if self.frequency is None: self.frequency = True
-        # Temperature and pressure for harmonic free energy 
+        # Temperature and pressure for harmonic free energy
         self.temperature, self.pressure = kwargs.get('thermo', [300.0, 1.0])
         # Number of desired samples from Wigner distribution
         self.wigner = kwargs.get('wigner', 0)
@@ -226,20 +226,20 @@ def str2bool(v):
 
 class ArgumentParserWithFile(argparse.ArgumentParser):
     """
-    Customized argument parser which can read a constraints file and 
+    Customized argument parser which can read a constraints file and
     parse text in between $options and $<anything_else> flags as
     command line arguments, to supplement any arguments not provided
     on the command line.
 
     The syntax in the constraints file can come after  look like:
     $options
-    
+
     $end
     """
     def __init__(self, *args, **kwargs):
         self.in_options = False
         super(ArgumentParserWithFile, self).__init__(*args, **kwargs)
-        
+
     def convert_arg_line_to_args(self, line):
         line = line.split("#")[0].strip() # Don't lower-case because may be case sensitive
         if '$options' in line:
@@ -251,21 +251,21 @@ def convert_arg_line_to_args(self, line):
             s[0] = '--'+s[0]
             return s
         return []
-    
+
 def parse_optimizer_args(*args):
-    
-    """ 
-    Read user input from the command line interface. 
-    Designed to be called by optimize.main() passing in sys.argv[1:] 
-    
-    Avoid setting default values for variables here. The default values of certain variables 
-    depends on the values of other variables. The OptParams() and get_molecule_engine() 
+
+    """
+    Read user input from the command line interface.
+    Designed to be called by optimize.main() passing in sys.argv[1:]
+
+    Avoid setting default values for variables here. The default values of certain variables
+    depends on the values of other variables. The OptParams() and get_molecule_engine()
     functions sets the default values of variables. This also ensures compatibility with
     the JSON API.
     """
-    
+
     parser = ArgumentParserWithFile(add_help=False, formatter_class=argparse.RawTextHelpFormatter, fromfile_prefix_chars='@')
-    
+
     grp_univ = parser.add_argument_group('universal', 'Relevant to every job')
     grp_univ.add_argument('input', type=str, help='REQUIRED positional argument: Quantum chemistry or MM input file for calculation\n ')
     grp_univ.add_argument('constraints', type=str, nargs='?', help='OPTIONAL positional argument: File containing constraint specifications and/or additional options\n ')
@@ -281,9 +281,9 @@ def parse_optimizer_args(*args):
                           '"tera" = TeraChem (default)         "qchem" = Q-Chem\n'
                           '"psi4" = Psi4                       "openmm" = OpenMM (pass a force field or XML input file)\n'
                           '"molpro" = Molpro                   "gmx" = Gromacs (pass conf.gro; requires topol.top and shot.mdp\n '
-                          '"gaussian" = Gaussian09/16\n ')
+                          '"gaussian" = Gaussian09/16          "ase" = ASE calculator, use --ase-class/--ase-kwargs\n ')
     grp_univ.add_argument('--nt', type=int, help='Specify number of threads for running in parallel\n(for TeraChem this should be number of GPUs)')
-    
+
     grp_jobtype = parser.add_argument_group('jobtype', 'Control the type of optimization job')
     grp_jobtype.add_argument('--transition', type=str2bool, help='Provide "yes" to Search for a first order saddle point / transition state.\n ')
     grp_jobtype.add_argument('--meci', type=str, nargs="+", help='Provide second input file and search for minimum-energy conical\n '
@@ -312,7 +312,7 @@ def parse_optimizer_args(*args):
                              'Provide negative number to overwrite any existing samples.\n ')
     grp_hessian.add_argument('--ignore_modes', type=int, help='Number of modes to ignore when computing harmonic free energy (default 0).\n'
                              'The lowest/most negative force constants are ignored first.\n ')
-    
+
     grp_optparam = parser.add_argument_group('optparam', 'Control various aspects of the optimization algorithm')
     grp_optparam.add_argument('--maxiter', type=int, help='Maximum number of optimization steps, default 300.\n ')
     grp_optparam.add_argument('--converge', type=str, nargs="+", help='Custom convergence criteria as key/value pairs.\n'
@@ -339,7 +339,7 @@ def parse_optimizer_args(*args):
     grp_modify.add_argument('--frag', type=str2bool, help='Provide "yes" to delete bonds between residues, producing\n'
                             'separate fragments in the internal coordinate system.')
     grp_modify.add_argument('--bothre', type=float, help='Set the bond order threshold for building bonds in transition state calculations (Q-Chem, TeraChem only). Set 0.0 to disable.\n ')
-    
+
     grp_output = parser.add_argument_group('output', 'Control the format and amount of the output')
     grp_output.add_argument('--prefix', type=str, help='Specify a prefix for log file and temporary directory.\n'
                             'Defaults to the input file path (incl. file name with extension removed).\n ')
@@ -356,13 +356,22 @@ def parse_optimizer_args(*args):
     grp_software.add_argument('--qcdir', type=str, help='Provide an initial Q-Chem scratch folder (e.g. supplied initial guess).\n ')
     grp_software.add_argument('--qccnv', type=str2bool, help='Provide "yes" to Use Q-Chem style convergence criteria instead of the default.\n ')
 
+    grp_software.add_argument(
+        '--ase-class',
+        type=str,
+        help='ASE calculator import path, eg. "ase.calculators.lj.LennardJones"')
+    grp_software.add_argument(
+        '--ase-kwargs',
+        type=str,
+        help='ASE calculator keyword args, as JSON dictionary, eg. {"param_filename":"path/to/file.xml"}')
+
     grp_debug = parser.add_argument_group('debug', 'Relevant for development and debugging')
     grp_debug.add_argument('--displace', type=str2bool, help='Provide "yes" to write out displacements of the internal coordinates.\n ')
     grp_debug.add_argument('--fdcheck', type=str2bool, help='Provide "yes" to check internal coordinate gradients using finite difference.')
 
     grp_help = parser.add_argument_group('help', 'Get help')
     grp_help.add_argument('-h', '--help', action='help', help='Show this help message and exit')
-    
+
     # Keep all arguments whose values are not None, so that the setting of default values
     # in OptParams() and get_molecule_engine() will work properly.
     args_dict = {}
@@ -374,7 +383,7 @@ def parse_optimizer_args(*args):
     # OpenMM .xml files don't have to be in the current folder.
     if not args_dict['input'].endswith('.xml') and not os.path.exists(args_dict['input']):
         raise RuntimeError("Input file does not exist")
-    
+
     # Parse the constraints file for additional command line options to be added
     if 'constraints' in args_dict:
         if not os.path.exists(args_dict['constraints']):
@@ -391,5 +400,5 @@ def parse_optimizer_args(*args):
     # Set any defaults that are neither provided on the command line nor in the options file
     if 'engine' not in args_dict:
         args_dict['engine'] = 'tera'
-        
+
     return args_dict
diff --git a/geometric/prepare.py b/geometric/prepare.py
index 6a81d4f3..44190950 100644
--- a/geometric/prepare.py
+++ b/geometric/prepare.py
@@ -35,6 +35,7 @@
 
 from __future__ import division
 
+import json
 import os
 import itertools
 import numpy as np
@@ -42,6 +43,7 @@
 
 import os
 
+from .ase_engine import EngineASE
 from .errors import EngineError
 from .internal import Distance, Angle, Dihedral, CartesianX, CartesianY, CartesianZ, TranslationX, TranslationY, TranslationZ, RotationA, RotationB, RotationC
 from .engine import set_tcenv, load_tcin, TeraChem, ConicalIntersection, Psi4, QChem, Gromacs, Molpro, OpenMM, QCEngineAPI, Gaussian
@@ -93,7 +95,7 @@ def get_molecule_engine(**kwargs):
             sub_kwargs['meci'] = None
             M, engine = get_molecule_engine(**sub_kwargs)
         # Otherwise, sub_engines is a list of engines to compute the energy and gradient of the individual states
-        # for which the MECI is requested.  Each state corresponds to an individual input file.  
+        # for which the MECI is requested.  Each state corresponds to an individual input file.
         # By convention, the 'base' input is state 0 and the other state(s) are passed via the kwargs['meci'] list.
         else:
             meci_sigma = kwargs.get('meci_sigma', 3.5)
@@ -123,9 +125,11 @@ def get_molecule_engine(**kwargs):
     threads_enabled = False
     if engine_str:
         engine_str = engine_str.lower()
-        if engine_str[:4] == 'tera' : engine_str = 'tera'
-        if engine_str not in ['tera', 'qchem', 'psi4', 'gmx', 'molpro', 'openmm', 'qcengine', "gaussian"]:
-            raise RuntimeError("Valid values of engine are: tera, qchem, psi4, gmx, molpro, openmm, qcengine, gaussian")
+        if engine_str[:4] == 'tera':
+            engine_str = 'tera'
+        implemented_engines = ('tera', 'qchem', 'psi4', 'gmx', 'molpro', 'openmm', 'qcengine', "gaussian", "ase")
+        if engine_str not in implemented_engines:
+            raise RuntimeError("Valid values of engine are: " + ", ".join(implemented_engines))
         if customengine:
             raise RuntimeError("engine and customengine cannot simultaneously be set")
         if engine_str == 'tera':
@@ -133,7 +137,7 @@ def get_molecule_engine(**kwargs):
             set_tcenv()
             tcin = load_tcin(inputf)
             # The QM-MM interface is designed on the following ideas:
-            # 1) We are only optimizing the QM portion of the system 
+            # 1) We are only optimizing the QM portion of the system
             # (until we implement fast inversion of G matrices and Hessians)
             # 2) The geomeTRIC optimizer only "sees" the part of the molecule being optimized.
             # 3) The TeraChem engine writes .rst7 files instead of .xyz files by inserting the
@@ -266,12 +270,27 @@ def get_molecule_engine(**kwargs):
             schema = kwargs.get('qcschema', None)
             if schema is None:
                 raise RuntimeError("QCEngineAPI option requires a QCSchema")
-    
+
             program = kwargs.get('qce_program', None)
             if program is None:
                 raise RuntimeError("QCEngineAPI option requires a qce_program option")
             engine = QCEngineAPI(schema, program)
             M = engine.M
+        elif engine_str == "ase":
+            logger.info("ASE-Calculator engine selected. \n")
+            M = Molecule(kwargs.get("input"), radii=radii, fragment=frag)
+
+            ase_class_name = kwargs.get("ase_class")
+            ase_kwargs = kwargs.get("ase_kwargs", "{}")
+
+            logger.info("   ASE  calculator:{}\n".format(ase_class_name))
+            logger.info("   ASE calc kwargs:{}\n".format(ase_kwargs))
+
+            engine = EngineASE.from_calculator_string(
+                M,
+                ase_class_name,
+                **json.loads(ase_kwargs),
+            )
         else:
             raise RuntimeError("Failed to create an engine object, this might be a bug in get_molecule_engine")
     elif customengine:
@@ -280,7 +299,7 @@ def get_molecule_engine(**kwargs):
         M = engine.M
     else:
         raise RuntimeError("Neither engine name nor customengine object was provided.\n")
-    
+
     # If --coords is provided via command line, use final coordinate set in the provided file
     # to override all previously provided coordinates.
     arg_coords = kwargs.get('coords', None)
diff --git a/setup.py b/setup.py
index a0096eb4..6e6e2b1d 100644
--- a/setup.py
+++ b/setup.py
@@ -1,8 +1,6 @@
-import versioneer
-from setuptools import setup, find_packages
+from setuptools import find_packages, setup
 
-with open("README.md", "r") as fh:
-    long_description = fh.read()
+import versioneer
 
 with open("README.md", "r") as fh:
     long_description = fh.read()


Test patch:
diff --git a/.github/workflows/test-conda.yml b/.github/workflows/test-conda.yml
index 4bb5e070..988d2c86 100644
--- a/.github/workflows/test-conda.yml
+++ b/.github/workflows/test-conda.yml
@@ -3,7 +3,14 @@
 
 name: Tests with Conda
 
-on: [ push ]
+on:
+  push:
+    branches: [ master ]
+  pull_request:
+    # The branches below must be a subset of the branches above
+    branches: [ master ]
+  schedule:
+    - cron: '36 21 * * 6'
 
 jobs:
   build-linux:
@@ -17,6 +24,9 @@ jobs:
           # $CONDA is an environment variable pointing to the root of the miniconda directory
           echo $CONDA/bin >> $GITHUB_PATH
 
+      # - name: Configure Conda
+      #   run: conda config --set channel_priority flexible
+
       - name: Install Dependencies from Conda
         run: conda env update --file=devtools/conda-envs/latest.yaml --name=base
 
diff --git a/.github/workflows/test-pip.yml b/.github/workflows/test-pip.yml
index c7244c3b..9fb86ac3 100644
--- a/.github/workflows/test-pip.yml
+++ b/.github/workflows/test-pip.yml
@@ -3,7 +3,14 @@
 
 name: Tests with Pip
 
-on: [ push ]
+on:
+  push:
+    branches: [ master ]
+  pull_request:
+    # The branches below must be a subset of the branches above
+    branches: [ master ]
+  schedule:
+    - cron: '36 21 * * 6'
 
 jobs:
   build-linux:
@@ -23,7 +30,7 @@ jobs:
       # most of the dependencies
       - name: Install dependencies with PIP
         run: |
-          pip install numpy networkx six pytest pytest-cov
+          pip install numpy networkx six pytest pytest-cov ase
 
       # rdkit: PyPi only supplies it for 3.7 and above
       - name: Install rdkit
diff --git a/devtools/conda-envs/latest.yaml b/devtools/conda-envs/latest.yaml
index 11f6857c..edde6ad9 100644
--- a/devtools/conda-envs/latest.yaml
+++ b/devtools/conda-envs/latest.yaml
@@ -1,25 +1,29 @@
 name: test
 channels:
-  - defaults
   - psi4
-  - omnia
   - rdkit
+  - defaults
   - conda-forge
 dependencies:
-    # RDKit test depends
+  # ASE tests
+  - ase
+  - xtb-python
+
+  # RDKit test depends
   - rdkit
-    # Psi test depends
-  - psi4 >= 1.3
-  - qcengine >= 0.15
 
-    # OpenMM test depends
+  # Psi test depends
+  - psi4 >= 1.6.1
+  - qcengine >= 0.24
+
+  # OpenMM test depends
   - openmm
 
-    # geomeTRIC base depends
+  # geomeTRIC base depends
   - numpy
   - networkx
 
-    # Testing
+  # Testing
   - pytest
   - codecov
   - pytest-cov
diff --git a/geometric/tests/addons.py b/geometric/tests/addons.py
index 478f8711..dd99e8d3 100644
--- a/geometric/tests/addons.py
+++ b/geometric/tests/addons.py
@@ -69,6 +69,14 @@ def get_gaussian_version():
     get_gaussian_version() is None,
     reason="could not find Gaussian. please make sure Gaussian is installed for these tests",
 )
+using_ase = pytest.mark.skipif(
+    _plugin_import("ase") is False,
+    reason="could not find ase. please install the package to enable tests",
+)
+using_xtb = pytest.mark.skipif(
+    _plugin_import("xtb") is False,
+    reason="could not find ase. please install the package to enable tests",
+)
 
 
 # Points to the folder where the data files are installed.
diff --git a/geometric/tests/test_ase_engine.py b/geometric/tests/test_ase_engine.py
new file mode 100644
index 00000000..87507632
--- /dev/null
+++ b/geometric/tests/test_ase_engine.py
@@ -0,0 +1,100 @@
+"""Tests for the ASE Calculator Engine
+
+Copyright 2022 Tamas K. Stenczel
+
+Test the following:
+- using ASE internal calculator class
+- results are consistent with the ASE calc results
+- import of class from string & import error
+- setting of positions
+- geometry optimisation w/ ASE internal calc
+"""
+import numpy as np
+from ase.calculators.lj import LennardJones
+from pytest import fixture, raises
+
+from geometric.ase_engine import EngineASE
+from geometric.errors import EngineError
+from geometric.molecule import Molecule
+from .addons import using_ase
+
+
+@fixture
+def molecule_h2o() -> Molecule:
+    molecule = Molecule()
+    molecule.elem = ["O", "H", "H"]
+    molecule.xyzs = [
+        np.array(
+            (
+                (0.0, 0.3, 0),
+                (0.9, 0.8, 0),
+                (-0.9, 0.5, 0),
+            )
+        )  # In Angstrom
+    ]
+    return molecule
+
+
+@using_ase
+def test_construction(molecule_h2o):
+    lj_calc = LennardJones()
+    engine = EngineASE(molecule_h2o, lj_calc)
+    assert engine.calculator == lj_calc
+
+
+@using_ase
+def test_from_args(molecule_h2o):
+    lj_calc = LennardJones(sigma=1.4, epsilon=3.0)
+
+    # create equivalent engines in two ways
+    engine_init = EngineASE(molecule_h2o, lj_calc)
+    engine_cls = EngineASE.from_calculator_constructor(
+        molecule_h2o, LennardJones, sigma=1.4, epsilon=3.0
+    )
+
+    # calculator parameters should be the same
+    assert engine_init.calculator.parameters == engine_cls.calculator.parameters
+
+    # calculated results should be the same as well
+    xyz = np.arange(9)
+    tmp_dir = "/tmp/"
+
+    result_init = engine_init.calc(xyz, tmp_dir)
+    result_cls = engine_cls.calc(xyz, tmp_dir)
+
+    for key, val in result_init.items():
+        assert np.all(val == result_cls[key])
+
+
+@using_ase
+def test_from_string(molecule_h2o):
+    engine = EngineASE.from_calculator_string(
+        molecule_h2o, calculator_import="ase.calculators.lj.LennardJones"
+    )
+    assert isinstance(engine.calculator, LennardJones)
+
+
+@using_ase
+def test_from_string_errors(molecule_h2o):
+    with raises(EngineError):
+        # does not exist
+        EngineASE.from_calculator_string(
+            molecule_h2o, calculator_import="module_that.does.not.exist"
+        )
+    with raises(EngineError):
+        # does not exist
+        EngineASE.from_calculator_string(
+            molecule_h2o, calculator_import="ase.NonExistent"
+        )
+    with raises(EngineError):
+        # exists, but not a calculator class
+        EngineASE.from_calculator_string(
+            molecule_h2o, calculator_import="ase.optimize.optimize.Optimizer"
+        )
+
+
+def test_importability_no_ase():
+    # this should be able to import the ase_engine
+    # without ase being installed
+    import geometric.prepare
+    import geometric.ase_engine
diff --git a/geometric/tests/test_transition.py b/geometric/tests/test_transition.py
index 0b2f1a7f..61718ade 100644
--- a/geometric/tests/test_transition.py
+++ b/geometric/tests/test_transition.py
@@ -2,13 +2,11 @@
 A set of tests for transition state optimization
 """
 
-import copy
 import numpy as np
-import json, os, shutil
+import os, shutil
 from . import addons
 import geometric
 import pytest
-import itertools
 import time
 import subprocess
 
@@ -30,7 +28,7 @@ def test_transition_hcn_psi4(localizer):
     ref = molecule.xyzs[0]
     e_ref = -92.2460196061
     rmsd, maxd = geometric.optimize.calc_drms_dmax(progress.xyzs[-1], ref, align=True)
-    # Check that the energy is 0.0001 a.u. above reference. 
+    # Check that the energy is 0.0001 a.u. above reference.
     assert progress.qm_energies[-1] < (e_ref + 0.0001)
     # Check that the optimization converged in less than 30 steps
     # LPW 2022-10-04: Increased from 20 to 30 because occasionally see 21 steps
@@ -66,7 +64,7 @@ def test_transition_hcn_terachem(localizer):
     ref = molecule.xyzs[0]
     e_ref = -92.2460196061
     rmsd, maxd = geometric.optimize.calc_drms_dmax(progress.xyzs[-1], ref, align=True)
-    # Check that the energy is 0.0001 a.u. above reference. 
+    # Check that the energy is 0.0001 a.u. above reference.
     assert progress.qm_energies[-1] < (e_ref + 0.0001)
     # Check that the optimization converged in less than 20 steps
     assert len(progress) < 20
@@ -112,3 +110,65 @@ def test_transition_qchem_workqueue(self, localizer):
         assert maxd < 0.002
         # Check the optimized energy
         np.testing.assert_almost_equal(progress.qm_energies[-1], -170.6848416207, decimal=5)
+
+
+@addons.using_ase
+@addons.using_xtb
+def test_transition_hcn_ase_xtb(localizer):
+    """
+    Optimize the transition state of the HCN <-> HNC isomerization.
+
+    A new guess structure was written for XTB, which is closer to the
+    transition state. Apparently the one given for the other tests
+    leads to the linear molecule and fails on a singularity of the
+    coordinates with XTB.
+    """
+    shutil.copy2(
+        os.path.join(datad, "hcn_tsguess.xyz"),
+        os.path.join(os.getcwd(), "hcn.xyz"),
+    )
+    progress = geometric.optimize.run_optimizer(
+        engine="ase",
+        ase_class="xtb.ase.calculator.XTB",
+        ase_kwargs='{"method": "GFN2-xTB"}',
+        transition=True,
+        input="hcn.xyz",
+        converge=["gmax", "1.0e-5"],
+        trust=0.1,
+        tmax=0.3,
+        hessian="first+last",
+    )
+
+    # ref results from running the same from the cli
+    e_ref = -5.38737353  # elec. energy
+    g_ref = -5.39851798  # gibbs free energy
+    freq0_ref = -1425.942  # first imag. frequency
+
+    # The results here are in Angstrom
+    #
+    molecule = geometric.molecule.Molecule(os.path.join(datad, "hcn_ts_optim_xtb.xyz"))
+    ref = molecule.xyzs[0]
+    rmsd, maxd = geometric.optimize.calc_drms_dmax(progress.xyzs[-1], ref, align=True)
+    # Check that the energy is 0.0001 a.u. above reference.
+    assert progress.qm_energies[-1] < (e_ref + 0.0001)
+    # Check that the optimization converged in less than 20 steps
+    assert len(progress) < 10
+    # Check that the geometry matches the reference to within 0.01 RMS 0.02 max displacement
+    assert rmsd < 0.001
+    assert maxd < 0.002
+    coords = progress.xyzs[-1].flatten() * geometric.nifty.ang2bohr
+    t0 = time.time()
+    hessian = geometric.normal_modes.calc_cartesian_hessian(
+        coords, progress[-1], None, "hcn.tmp"
+    )
+    # The latest Hessian should have been read in from file.
+    assert (time.time() - t0) < 1
+    freqs, modes, G = geometric.normal_modes.frequency_analysis(
+        coords,
+        hessian,
+        elem=progress.elem,
+        energy=progress.qm_energies[-1],
+        wigner=(-10, "hcn.wigner"),
+    )
+    np.testing.assert_almost_equal(G, g_ref, decimal=5)
+    np.testing.assert_almost_equal(freqs[0], freq0_ref, decimal=0)